=Mg): Cation Substitution Application in Cyclophosphate Family and
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1 M I M II P 3 O 9 (M I = Rb, M II = Cd, Mg, Ca; M I = Cs, M II = Pb, Sr; M I = K, M II =Mg): Cation Substitution Application in Cyclophosphate Family and Nonlinear Optical Properties Maierhaba Abudoureheman,, Xiaobo Pan, Shujuan Han,*, Yilimiranmu Rouzhahong, Zhihua Yang, Hongping Wu, and Shilie Pan*, CAS Key Laboratory of Functional Materials and Devices for Special Environments, Xinjiang Technical Institute of Physics & Chemistry, CAS; Xinjiang Key Laboratory of Electronic Information Materials and Devices, 40-1 South Beijing Road, Urumqi , China University of Chinese Academy of Sciences, Beijing , China *Corresponding authors, s: slpan@ms.xjb.ac.cn (Shilie Pan); hansj@ms.xjb.ac.cn (Shujuan Han). S1
2 Table S1. The final coordinates ( 10 4 ) and equivalent isotropic displacement parameters (Å ) of non-hydrogen atoms for RbCdP 3 O 9, KMgP 3 O 9, CsPbP 3 O 9, CsSrP 3 O 9, RbMgP 3 O 9, and RbCaP 3 O 9. Ueq is defined as one-third of the trace of the orthogonalized Uij tensor, and the Bond Valence Sum for each atom in asymmetric unit. Atom x y z Ueq BVS RbCdP 3 O 9 Rb(1) (1) 1.26 Cd(1) (1) 2.29 P(1) 7206(2) 6049(2) (1) 5.15 O(1) 7351(5) 7205(5) 8742(2) O(2) 8963(6) 5192(6) (1) 2.10 KMgP 3 O 9 K(1) (1) 1.21 Mg(1) (1) 2.17 P(1) 598(2) 7767(1) (1) 5.08 O(1) 784(3) 6723(3) 1204(2) 17(1) 2.00 O(2) 2390(5) 503(4) (1) 2.15 CsPbP 3 O 9 Cs(1) 7022(1) 5842(1) 1241(1) 23(1) 1.15 Pb(1) 5420(1) 7344(1) 6398(1) 14(1) 1.80 P(1) 2989(3) 6444(2) 3163(3) 14(1) 4.86 P(2) 7527(3) 8634(2) 9509(3) 15(1) 4.94 P(3) 6489(2) 311(2) 1608(3) 13(1) 4.98 O(1) 3476(6) 6643(4) 1205(10) 17(1) 2.16 O(2) 2288(9) 7379(5) 3896(10) 30(2) 1.84 O(3) 4847(6) 590(4) 1443(13) 26(1) 1.81 O(4) 7062(8) 9790(5) 9884(8) 19(2) 2.19 O(5) 8627(7) 8677(6) 8063(9) 25(2) 1.94 O(6) 6160(8) 7969(6) 9385(9) 31(2) 1.85 O(7) 7573(8) 1135(5) 2105(9) 32(2) 1.94 O(8) 6643(8) 9392(5) 2925(8) 16(1) 2.19 O(9) 4328(8) 6000(6) 4059(8) 26(2) 1.87 CsSrP 3 O 9 Cs(1) 6111(1) (1) 30(1) 0.83 Sr(1) 4830(1) (1) 15(1) 2.38 P(1) 2559(1) 592(2) 6484(1) 18(1) 5.08 P(2) 2124(2) (1) 20(1) 5.07 O(1) 2988(4) (3) 20(1) 2.22 O(2) 3790(3) 9607(4) 6322(2) 29(1) 2.05 O(3) 1095(4) (3) 32(1) 1.97 O(4) 1852(3) 913(4) 5401(2) 22(1) 2.09 O(5) 1567(3) 9952(4) 7215(2) 33(1) 2.00 S2
3 O(6) 3539(4) (3) 32(1) 1.94 RbMgP 3 O 9 Rb(1) 1008(1) (1) 19(1) 1.19 Mg(1) 9898(2) (1) 9(1) 2.20 P(1) 7068(1) (1) 9(1) 4.99 P(2) 7431(1) 423(1) 3492(1) 9(1) 5.03 O(1) 7811(4) (3) 12(1) 2.22 O(2) 6022(4) (3) 16(1) 1.93 O(3) 8811(3) 9456(3) 3651(2) 15(1) 2.09 O(4) 6349(3) 9664(3) 2731(2) 16(1) 2.00 O(5) 8630(4) (3) 16(1) 2.01 O(6) 6707(3) 782(3) 4687(2) 12(1) 2.10 RbCaP 3 O 9 Rb(1) 4018(1) (1) 30(1) 0.86 Ca(1) 5168(1) (1) 12(1) 2.35 P(1) 7959(2) (1) 16(1) 5.12 P(2) 7492(1) 534(2) 3498(1) 14(1) 5.11 O(1) 2037(5) (4) 17(1) 2.22 O(2) 8994(6) (4) 29(1) 2.01 O(3) 8269(3) 866(5) 4605(3) 18(1) 2.10 O(4) 8489(4) 9895(6) 2711(3) 28(1) 2.02 O(5) 6209(4) 9547(6) 3700(3) 25(1) 2.05 O(6) 6480(5) (4) 28(2) 1.99 S3
4 Table S2a. Selected bond distances (Å) and bond angles (deg) for RbCdP 3 O 9. Rb(1)-O(1)# (3) Rb(1)-O(2) 3.662(4) Rb(1)-O(1)# (3) Cd(1)-O(1) 2.261(2) Rb(1)-O(1)# (3) Cd(1)-O(1)# (2) Rb(1)-O(1)# (3) Cd(1)-O(1)# (2) Rb(1)-O(1)# (3) Cd(1)-O(1)# (2) Rb(1)-O(1) 2.884(3) Cd(1)-O(1)# (2) Rb(1)-O(2) 3.662(4) Cd(1)-O(1)# (2) Rb(1)-O(2) 3.662(4) P(1)-O(1) 1.467(2) Rb(1)-O(2) 3.662(4) P(1)-O(1)# (2) Rb(1)-O(2) 3.662(4) P(1)-O(2) 1.579(4) Rb(1)-O(2) 3.662(4) P(1)-O(2)# (4) O(1)#1-Rb(1)-O(1)# (11) O(1)-Cd(1)-O(1)# (10) O(1)#1-Rb(1)-O(1)# (6) O(1)#8-Cd(1)-O(1)# (16) O(1)#2-Rb(1)-O(1)# (12) O(1)#9-Cd(1)-O(1)# (13) O(1)#1-Rb(1)-O(1)# (12) O(1)-Cd(1)-O(1)# (13) O(1)#2-Rb(1)-O(1)# (6) O(1)#8-Cd(1)-O(1)# (10) O(1)#3-Rb(1)-O(1)# (9) O(1)#9-Cd(1)-O(1)# (10) O(1)#1-Rb(1)-O(1)# (9) O(1)#10-Cd(1)-O(1)# (15) O(1)#2-Rb(1)-O(1)# (6) O(1)-Cd(1)-O(1)# (10) O(1)#3-Rb(1)-O(1)# (11) O(1)#8-Cd(1)-O(1)# (13) O(1)#4-Rb(1)-O(1)# (6) O(1)#9-Cd(1)-O(1)# (15) O(1)#1-Rb(1)-O(1) (6) O(1)#10-Cd(1)-O(1)# (10) O(1)#2-Rb(1)-O(1) 68.76(9) O(1)#2-Cd(1)-O(1)# (15) O(1)#3-Rb(1)-O(1) (6) O(1)-P(1)-O(1)# (3) O(1)#4-Rb(1)-O(1) (11) O(1)-P(1)-O(2) (14) O(1)#5-Rb(1)-O(1) 88.75(12) O(1)#14-P(1)-O(2) (14) O(1)-Cd(1)-O(1)# (15) O(1)-P(1)-O(2)# (13) O(1)-Cd(1)-O(1)# (16) O(1)#14-P(1)-O(2)# (13) O(1)#8-Cd(1)-O(1)# (10) O(2)-P(1)-O(2)# (3) Symmetry transformations used to generate equivalent atoms: #1 -x+y,-x+1,z #2 x,x-y+1,-z+2 #3 -y+1,x-y+1,z #4 -x+y,y,-z+2 #5 -y+1,-x+1,-z+2 #6 -x+y,-x+1,-z+3/2 #7 -x+y,y,z+1/2 #8 -y+2,-x+2,-z+2 #9 -x+y+1,y,-z+2 #10 -y+2,x-y+1,z #11 -x+y+1,-x+2,z #12 x+1,y,z #13 x+1,y+1,z #14 x,y,-z+3/2 #15 -y+1,x-y,z #16 -x+y+1,-x+1,-z+3/2 S4
5 Table S2b. Selected bond distances (Å) and bond angles (deg) for KMgP 3 O 9. K(1)-O(1)# (18) Mg(1)-O(1) (16) K(1)-O(1) (18) Mg(1)-O(1)# (16) K(1)-O(1)# (18) Mg(1)-O(1)# (16) K(1)-O(1)# (18) Mg(1)-O(1)# (16) K(1)-O(1)# (18) P(1)-O(2) 1.589(3) K(1)-O(1)# (18) P(1)-O(2)# (3) Mg(1)-O(1)# (16) P(1)-O(1) (16) Mg(1)-O(1)# (16) P(1)-O(1)# (16) O(1)#1-K(1)-O(1) (7) O(1)#9-Mg(1)-O(1)# (10) O(1)#1-K(1)-O(1)# (4) O(1)#9-Mg(1)-O(1) 87.91(10) O(1)-K(1)-O(1)# (6) O(1)#10-Mg(1)-O(1) 90.83(7) O(1)#1-K(1)-O(1)# (6) O(1)#9-Mg(1)-O(1)# (7) O(1)-K(1)-O(1)# (4) O(1)#10-Mg(1)-O(1)# (11) O(1)#2-K(1)-O(1)# (7) O(1)-Mg(1)-O(1)# (10) O(1)#1-K(1)-O(1)# (7) O(1)#9-Mg(1)-O(1)# (7) O(1)-K(1)-O(1)# (4) O(1)#10-Mg(1)-O(1)# (10) O(1)#2-K(1)-O(1)# (7) O(1)-Mg(1)-O(1)# (11) O(1)#3-K(1)-O(1)# (4) O(1)#2-Mg(1)-O(1)# (6) O(1)#1-K(1)-O(1)# (4) O(1)#9-Mg(1)-O(1)# (11) O(1)-K(1)-O(1)# (7) O(1)#10-Mg(1)-O(1)# (7) O(1)#2-K(1)-O(1)# (4) O(1)-Mg(1)-O(1)# (7) O(1)#3-K(1)-O(1)# (7) O(1)#2-Mg(1)-O(1)# (10) O(1)#4-K(1)-O(1)# (6) O(1)#11-Mg(1)-O(1)# (10) O(1)-P(1)-O(1)# (15) O(1)-P(1)-O(2)# (8) O(1)-P(1)-O(2) (9) O(1)#15-P(1)-O(2)# (8) O(1)#15-P(1)-O(2) (9) O(2)-P(1)-O(2)# (18) Symmetry transformations used to generate equivalent atoms: #1 -y, -x, -z #2 x, x-y+1, -z #3 -x+y-1, -x, z #4 -y, x-y+1, z #5 -x+y-1, y, -z #6 -y, -x, z-1/2 #7 x, x-y+1, z-1/2 #8 -x+y-1, y, z-1/2 #9 -y+1, -x+1, -z #10 -x+y, -x+1, z #11 -x+y, y, -z #12 -y+1, x-y+1, z #13 x+1, y+1, z #14 x+1, y, z #15 x, y, -z+1/2 #16 -x+y-1, -x+1, z #17 -y+1, x-y+2, z S5
6 Table S2c. Selected bond distances (Å) and bond angles (deg) for CsPbP 3 O 9. Cs(1)-O(4)# (7) Pb(1)-O(3)# (6) Cs(1)-O(7)# (7) Pb(1)-O(9) 2.724(7) Cs(1)-O(8)# (7) P(1)-O(9) 1.480(7) Cs(1)-O(1)# (6) P(1)-O(2) 1.488(8) Cs(1)-O(3)# (6) P(1)-O(8)# (8) Cs(1)-O(2)# (8) P(1)-O(1) 1.622(8) Cs(1)-O(9)# (7) P(2)-O(6) 1.477(7) Cs(1)-O(9) 3.233(7) P(2)-O(5) 1.489(7) Cs(1)-O(5)# (7) P(2)-O(4) 1.599(8) Cs(1)-O(6) 3.241(7) P(2)-O(1)# (7) Cs(1)-O(1) 3.255(5) P(3)-O(3) 1.478(5) Pb(1)-O(7)# (7) P(3)-O(7) 1.487(7) Pb(1)-O(5)# (7) P(3)-O(8) 1.597(7) Pb(1)-O(6)# (7) P(3)-O(4) 1.601(7) Pb(1)-O(2)# (7) O(3)#1-Cs-O(2)# (2) O(7)#3-Pb(1)-O(2)#1 79.4(2) O(3)#1-Cs-O(9)# (18) O(5)#5-Pb(1)-O(2)# (2) O(2)#1-Cs-O(9)# (17) O(6)#6-Pb(1)-O(2)# (3) O(3)#1-Cs-O(9) 125.3(2) O(7)#3-Pb(1)-O(3)# (2) O(2)#1-Cs-O(9) 63.16(18) O(5)#5-Pb(1)-O(3)# (2) O(9)#2-Cs-O(9) 98.79(10) O(6)#6-Pb(1)-O(3)#7 72.1(3) O(3)#1-Cs-O(5)# (17) O(2)#1-Pb(1)-O(3)#7 85.6(2) O(2)#1-Cs-O(5)# (19) O(7)#3-Pb(1)-O(9) 88.9(2) O(9)#2-Cs-O(5)# (17) O(5)#5-Pb(1)-O(9) 77.6(2) O(9)-Cs-O(5)#3 68.0(2) O(6)#6-Pb(1)-O(9) 155.8(2) O(3)#1-Cs-O(6) (19) O(2)#1-Pb(1)-O(9) 78.0(2) O(2)#1-Cs-O(6) 71.2(2) O(3)#7-Pb(1)-O(9) 128.7(2) O(9)#2-Cs-O(6) (18) O(9)-P(1)-O(2) 117.5(5) O(9)-Cs-O(6) 95.03(19) O(9)-P(1)-O(8)# (4) O(5)#3-Cs-O(6) (17) O(2)-P(1)-O(8)# (4) O(3)#1-Cs-O(1) (14) O(9)-P(1)-O(1) 108.2(4) O(2)#1-Cs-O(1) 80.53(19) O(2)-P(1)-O(1) 110.1(4) O(9)#2-Cs-O(1) 83.83(17) O(6)-P(2)-O(5) 119.2(4) O(9)-Cs-O(1) 45.60(18) O(6)-P(2)-O(4) 111.8(4) O(5)#3-Cs-O(1) 97.06(16) O(5)-P(2)-O(4) 105.5(4) O(6)-Cs-O(1) 59.93(17) O(6)-P(2)-O(1)# (4) O(3)#1-Cs-O(4)#3 60.5(2) O(5)-P(2)-O(1)# (4) O(2)#1-Cs-O(4)# (18) O(3)-P(3)-O(7) 117.0(4) O(9)#2-Cs-O(4)# (17) O(3)-P(3)-O(8) 109.0(4) O(9)-Cs-O(4)# (17) O(7)-P(3)-O(8) 109.0(4) S6
7 O(7)#3-Pb(1)-O(5)#5 88.6(3) O(3)-P(3)-O(4) 109.3(5) O(7)#3-Pb(1)-O(6)#6 79.6(2) O(7)-P(3)-O(4) 109.7(4) O(5)#5-Pb(1)-O(6)#6 80.9(2) Symmetry transformations used to generate equivalent atoms: #1 x+1/2,-y+3/2,z #2 -x+1,-y+1,z-1/2 #3 -x+3/2,y-1/2,z+1/2 #4 -x+3/2,y-1/2,z-1/2 #5 x-1/2,-y+3/2,z+1 #6 x,y,z+1 #7 -x+1,-y+2,z+1/2 #8 -x+1,-y+1,z+1/2 #9 x-1/2,-y+3/2,z #10 -x+3/2,y+1/2,z-1/2 #11 -x+3/2,y+1/2,z+1/2 #12 -x+1,-y+2,z-1/2 #13 x+1/2,-y+3/2,z-1 #14 x,y,z-1 S7
8 Table S2d. Selected bond distances (Å) and bond angles (deg) for CsSrP 3 O 9. Cs(1)-O(6) 3.226(4) Sr(1)-O(5)# (3) Cs(1)-O(2)# (3) Sr(1)-O(2)# (3) Cs(1)-O(2)# (3) Sr(1)-O(2)# (3) Cs(1)-O(5)# (3) Sr(1)-O(6) 2.491(4) Cs(1)-O(5)# (3) P(1)-O(5) 1.467(3) Cs(1)-O(2) 3.306(3) P(1)-O(2) 1.474(3) Cs(1)-O(2)# (3) P(1)-O(1) (18) Cs(1)-O(1) 3.403(4) P(1)-O(4) 1.597(3) Cs(1)-O(1)# (4) P(2)-O(3) 1.462(4) Cs(1)-O(4)# (3) P(2)-O(6) 1.476(4) Cs(1)-O(4)# (3) P(2)-O(4)# (3) Sr(1)-O(3)# (4) P(2)-O(4) 1.602(3) Sr(1)-O(5)# (3) O(6)-Cs(1)-O(2)# (8) O(3)#6-Sr(1)-O(5)# (10) O(6)-Cs(1)-O(2)# (8) O(3)#6-Sr(1)-O(5)# (10) O(2)#1-Cs(1)-O(2)# (11) O(5)#7-Sr(1)-O(5)# (16) O(6)-Cs(1)-O(5)# (7) O(3)#6-Sr(1)-O(2)# (11) O(2)#1-Cs(1)-O(5)# (8) O(5)#7-Sr(1)-O(2)# (10) O(2)#2-Cs(1)-O(5)# (8) O(5)#8-Sr(1)-O(2)# (11) O(6)-Cs(1)-O(5)# (7) O(3)#6-Sr(1)-O(2)# (11) O(2)#1-Cs(1)-O(5)# (8) O(5)#7-Sr(1)-O(2)# (11) O(2)#2-Cs(1)-O(5)# (8) O(5)#8-Sr(1)-O(2)# (10) O(5)#3-Cs(1)-O(5)# (11) O(2)#2-Sr(1)-O(2)# (15) O(6)-Cs(1)-O(2) 62.88(7) O(3)#6-Sr(1)-O(6) (15) O(2)#1-Cs(1)-O(2) 81.28(8) O(5)#7-Sr(1)-O(6) 85.92(9) O(2)#2-Cs(1)-O(2) (4) O(5)#8-Sr(1)-O(6) 85.92(9) O(5)#3-Cs(1)-O(2) (8) O(2)#2-Sr(1)-O(6) 82.41(10) O(5)#4-Cs(1)-O(2) 62.43(7) O(2)#1-Sr(1)-O(6) 82.41(10) O(6)-Cs(1)-O(2)# (7) O(5)-P(1)-O(2) 119.6(2) O(2)#1-Cs(1)-O(2)# (4) O(5)-P(1)-O(1) 109.0(2) O(2)#2-Cs(1)-O(2)# (8) O(2)-P(1)-O(1) 106.7(2) O(5)#3-Cs(1)-O(2)# (7) O(5)-P(1)-O(4) (17) O(5)#4-Cs(1)-O(2)# (8) O(2)-P(1)-O(4) (16) O(2)-Cs(1)-O(2)# (10) O(1)-P(1)-O(4) (17) O(6)-Cs(1)-O(1) 58.42(9) O(3)-P(2)-O(6) 120.8(3) O(2)#1-Cs(1)-O(1) (8) O(3)-P(2)-O(4)# (16) O(2)#2-Cs(1)-O(1) (7) O(6)-P(2)-O(4)# (15) O(5)#3-Cs(1)-O(1) 80.63(7) O(3)-P(2)-O(4) (16) O(5)#4-Cs(1)-O(1) 80.63(7) O(6)-P(2)-O(4) (15) O(2)-Cs(1)-O(1) 43.09(5) O(4)#5-P(2)-O(4) 100.2(2) S8
9 Symmetry transformations used to generate equivalent atoms: #1 -x+1,-y,-z+1 #2 -x+1,y+1/2,-z+1 #3 x+1/2,-y+1/2,-z+3/2 #4 x+1/2,y,-z+3/2 #5 x,-y+1/2,z #6 x+1/2,y,-z+1/2 #7 -x+1/2,-y,z-1/2 #8 -x+1/2,y+1/2,z-1/2 #9 -x+1,-y+1,-z+1 #10 x-1/2,y,-z+3/2 #11 x-1/2,y,-z+1/2 #12 -x+1/2,-y,z+1/2 S9
10 Table S2e. Selected bond distances (Å) and bond angles (deg) for RbMgP 3 O 9. Rb(1)-O(5) 2.913(4) Mg(1)-O(2)# (4) Rb(1)-O(3)# (3) Mg(1)-O(4)# (3) Rb(1)-O(3)# (3) Mg(1)-O(4)# (3) Rb(1)-O(4)# (3) Mg(1)-O(3)# (3) Rb(1)-O(4)# (3) Mg(1)-O(3)# (3) Rb(1)-O(3) 3.052(3) P(1)-O(2) 1.467(4) Rb(1)-O(3)# (3) P(1)-O(6) 1.608(2) Rb(1)-O(1)# (4) P(1)-O(6)# (2) Rb(1)-O(1) 3.240(4) P(1)-O(5) 1.481(4) Rb(1)-O(6)# (3) P(2)-O(4) 1.466(3) Rb(1)-O(6)# (3) P(2)-O(3) 1.475(3) Rb(1)-O(5)# (17) P(2)-O(6) 1.605(2) Mg(1)-O(5) 2.091(4) P(2)-O(1) (16) O(5)-Rb(1)-O(3)# (8) O(3)#1-Rb(1)-O(1) (7) O(5)-Rb(1)-O(3)# (8) O(3)#2-Rb(1)-O(1) (7) O(3)#1-Rb(1)-O(3)# (10) O(4)#3-Rb(1)-O(1) 78.97(6) O(5)-Rb(1)-O(4)# (6) O(2)#8-Mg(1)-O(4)# (11) O(3)#1-Rb(1)-O(4)# (7) O(2)#8-Mg(1)-O(4)# (11) O(3)#2-Rb(1)-O(4)# (7) O(4)#9-Mg(1)-O(4)# (16) O(5)-Rb(1)-O(4)# (6) O(2)#8-Mg(1)-O(3)# (12) O(3)#1-Rb(1)-O(4)# (7) O(4)#9-Mg(1)-O(3)# (11) O(3)#2-Rb(1)-O(4)# (7) O(4)#10-Mg(1)-O(3)# (12) O(4)#3-Rb(1)-O(4)# (10) O(2)#8-Mg(1)-O(3)# (12) O(5)-Rb(1)-O(3) 67.27(7) O(4)#9-Mg(1)-O(3)# (12) O(3)#1-Rb(1)-O(3) (4) O(4)#10-Mg(1)-O(3)# (11) O(3)#2-Rb(1)-O(3) 82.73(7) O(3)#2-Mg(1)-O(3)# (16) O(4)#3-Rb(1)-O(3) 56.66(7) O(2)#8-Mg(1)-O(5) (17) O(4)#4-Rb(1)-O(3) (7) O(4)#9-Mg(1)-O(5) 87.57(11) O(5)-Rb(1)-O(3)# (7) O(4)#10-Mg(1)-O(5) 87.57(11) O(3)#1-Rb(1)-O(3)# (7) O(3)#2-Mg(1)-O(5) 86.87(11) O(3)#2-Rb(1)-O(3)# (4) O(3)#1-Mg(1)-O(5) 86.87(11) O(4)#3-Rb(1)-O(3)# (7) O(2)-P(1)-O(5) 121.7(2) O(4)#4-Rb(1)-O(3)# (7) O(2)-P(1)-O(6) (13) O(3)-Rb(1)-O(3)# (10) O(5)-P(1)-O(6) (13) O(5)-Rb(1)-O(1)# (9) O(2)-P(1)-O(6)# (13) O(3)#1-Rb(1)-O(1)# (7) O(5)-P(1)-O(6)# (13) O(3)#2-Rb(1)-O(1)# (7) O(6)-P(1)-O(6)# (18) O(4)#3-Rb(1)-O(1)# (5) O(4)-P(2)-O(3) (15) O(4)#4-Rb(1)-O(1)# (5) O(4)-P(2)-O(6) (15) O(3)-Rb(1)-O(1)# (7) O(3)-P(2)-O(6) (14) S10
11 O(3)#5-Rb(1)-O(1)# (7) O(4)-P(2)-O(1) (17) O(5)-Rb(1)-O(1) 63.39(9) O(3)-P(2)-O(1) (17) Symmetry transformations used to generate equivalent atoms: #1 -x+2, y+1/2, -z+1 #2 -x+2, -y, -z+1 #3 x+1/2, y, -z+1/2 #4 x+1/2, -y+1/2, -z+1/2 #5 x, -y+1/2, z #6 -x+2, -y+1, -z+1 #7 x-1/2, y, -z+1/2 #8 x+1/2, y, -z+3/2 #9 -x+3/2, -y, z+1/2 #10 -x+3/2, y+1/2, z+1/2 #11 x-1/2, y, -z+3/2 #12 -x+3/2, -y, z-1/2 S11
12 Table S2f. Selected bond distances (Å) and bond angles (deg) for RbCaP 3 O 9. Rb(1)-O(6) 3.021(5) Ca(1)-O(6) 2.325(5) Rb(1)-O(5)# (4) Ca(1)-O(5)# (4) Rb(1)-O(5)# (4) Ca(1)-O(5)# (4) Rb(1)-O(4)# (4) P(1)-O(2) 1.451(5) Rb(1)-O(4)# (4) P(1)-O(6) 1.472(5) Rb(1)-O(5)# (4) P(1)-O(3) 1.604(4) Rb(1)-O(5) 3.134(4) P(1)-O(3)# (4) Rb(1)-O(1)# (5) P(2)-O(4) 1.462(4) Rb(1)-O(1) 3.492(5) P(2)-O(5) 1.474(4) Ca(1)-O(2)# (5) P(2)-O(3) 1.595(4) Ca(1)-O(4)# (4) P(2)-O(1)# (2) Ca(1)-O(4)# (4) O(6)-Rb(1)-O(5)# (10) O(2)#7-Ca(1)-O(6) 177.0(2) O(6)-Rb(1)-O(5)# (10) O(4)#8-Ca(1)-O(6) 85.46(14) O(5)#1-Rb(1)-O(5)# (16) O(4)#9-Ca(1)-O(6) 85.46(13) O(6)-Rb(1)-O(4)# (9) O(2)#7-Ca(1)-O(5)# (15) O(5)#1-Rb(1)-O(4)# (11) O(4)#8-Ca(1)-O(5)# (15) O(5)#2-Rb(1)-O(4)# (11) O(4)#9-Ca(1)-O(5)# (15) O(6)-Rb(1)-O(4)# (9) O(6)-Ca(1)-O(5)# (14) O(5)#1-Rb(1)-O(4)# (11) O(2)#7-Ca(1)-O(5)# (15) O(5)#2-Rb(1)-O(4)# (11) O(4)#8-Ca(1)-O(5)# (15) O(6)-Rb(1)-O(5)# (9) O(6)-Ca(1)-O(5)# (14) O(5)#1-Rb(1)-O(5)# (11) O(5)#2-Ca(1)-O(5)#1 82.8(2) O(5)#2-Rb(1)-O(5)# (6) O(2)-P(1)-O(6) 121.8(3) O(4)#3-Rb(1)-O(5)# (10) O(2)-P(1)-O(3) 108.2(2) O(4)#4-Rb(1)-O(5)# (10) O(6)-P(1)-O(3) (19) O(6)-Rb(1)-O(5) 64.79(9) O(2)-P(1)-O(3)# (2) O(5)#1-Rb(1)-O(5) (6) O(6)-P(1)-O(3)# (19) O(5)#2-Rb(1)-O(5) 81.66(11) O(3)-P(1)-O(3)# (3) O(4)#3-Rb(1)-O(5) 61.55(10) O(4)-P(2)-O(5) 120.8(2) O(4)#4-Rb(1)-O(5) (10) O(4)-P(2)-O(3) 108.6(2) O(5)#5-Rb(1)-O(5) 90.31(14) O(5)-P(2)-O(3) 109.4(2) O(6)-Rb(1)-O(1)# (13) O(4)-P(2)-O(1)# (3) O(5)#1-Rb(1)-O(1)# (11) O(5)-P(2)-O(1)# (3) O(5)#2-Rb(1)-O(1)# (11) O(3)-P(2)-O(1)# (2) Symmetry transformations used to generate equivalent atoms: #1 -x+1,y+1/2,-z+1 #2 -x+1,-y,-z+1 #3 x-1/2,y,-z+1/2 #4 x-1/2,-y+1/2,-z+1/2 #5 x,-y+1/2,z #6 x+1/2,y,-z+1/2 #7 x-1/2,y,-z+3/2 #8 -x+3/2,y+1/2,z+1/2 #9 -x+3/2,-y,z+1/2 #10 -x+1,-y+1,-z+1 #11 x+1/2,y,-z+3/2 #12 -x+3/2,-y,z-1/2 S12
13 Figure S1. Experimental and calculated powder X-ray diffraction patterns of (a) RbCdP 3 O 9, (b) KMgP 3 O 9, (c) CsPbP 3 O 9, (d) CsSrP 3 O 9, (e) RbMgP 3 O 9 and (f) RbCaP 3 O 9 S13
14 Table S3. The anhydrous compounds of M I -M II -P-O (M I : alkaline metals, M II : alkaline-earth metals) system, space group, M/P ratio and P-O framework configuration Compounds Space group M/P ratio P-O Framework Compounds Space group M/P ratio P-O Framework LiMgPO 4 Pnma (62) 2.00 Isolate [PO 4 ] Na 3 Mg 3 (PO 4 ) 3 P (19) 2.00 Isolate [PO 4 ] LiCaPO 4 P31c (159) 2.00 Isolate [PO 4 ] KMgPO 4 P2 1 /c (14) 2.00 Isolate [PO 4 ] NaCaPO 4 P3 _ m1 (164) 2.00 Isolate [PO 4 ] KSrPO 4 Pnma (62) 2.00 Isolate [PO 4 ] NaCaPO 4 Pna2 1 (33) 2.00 Isolate [PO 4 ] KBaPO 4 Pmcn (62) 2.00 Isolate [PO 4 ] KCaPO 4 P3 _ m1 (164) KBaPO 4 Pnma (62) 2.00 Isolate [PO 4 ] CsMgPO 4 Pnma (62) 2.00 Isolate [PO 4 ] RbMgPO 4 Pna2 1 (33) 2.00 Isolate [PO 4 ] NaBaPO 4 C2/m (12) 2.00 Isolate [PO 4 ] RbMgPO 4 Pnma (62) 2.00 Isolate [PO 4 ] NaBaPO 4 P3 _ m1 (164) 2.00 Isolate [PO 4 ] RbBaPO 4 Pnma (62) 2.00 Isolate [PO 4 ] Na 2 Mg 5 (PO 4 ) 4 P1 _ (2) 1.75 Isolate [PO 4 ] Na 4 Mg 3 (PO 4 ) 2 (P 2 O 7 ) Pna2 1 (33) 1.75 Isolate [P 2 O 7 ] [PO 4 ] KMg 4 (PO 4 ) 3 Pnnm (58) 1.67 Isolate [PO 4 ] NaMg 4 (PO 4 ) 3 Pnma (62) 1.67 Isolate [PO 4 ] Li 1.05 Ca 9.95 (PO 4 ) 7 R3c (161) 1.57 Isolate [PO 4 ] CsCa 10 (PO 4 ) 7 R3c (161) 1.57 Isolate [PO 4 ] KCa 10 (PO 4 ) 7 R3c (161) 1.57 Isolate [PO 4 ] NaCa 10 (PO 4 ) 7 R3c (161) 1.57 Isolate [PO 4 ] Li 2 BaP 2 O 7 A2/a (15) 1.50 Isolate [P 2 O 7 ] Li 2 BaP 2 O 7 C2/c (15) 1.50 Isolate [P 2 O 7 ] Na 2 CaP 2 O 7 P1 _ (2) 1.50 Isolate [P 2 O 7 ] Rb 2 SrP 2 O 7 C2/c (15) 1.50 Isolate [P 2 O 7 ] Cs 2 CaP 2 O 7 C2/m (12) 1.50 Isolate [P 2 O 7 ] K 2 SrP 2 O 7 P2 1 /c (14) 1.50 Isolate [P 2 O 7 ] Cs 2 SrP 2 O 7 C2/c (15) 1.50 Isolate [P 2 O 7 ] Na 3.64 Mg 2.18 (P 2 O 7 ) 2 P1 _ (2) 1.46 Isolate [P 2 O 7 ] Na 7 Mg 4.5 (P 2 O 7 ) 4 P1 _ (2) 1.44 Isolate [P 2 O 7 ] K 4 Mg 4 (P 2 O 7 ) 3 Pc (7) 1.33 Isolate [P 2 O 7 ] Rb 4 Mg 4 (P 2 O 7 ) 3 Amm2 (38) 1.33 Isolate [P 2 O 7 ] LiMg 3 (PO 4 )P 2 O 7 Pnma (62) 1.33 Isolate [P 2 O 7 ][PO 4 ] Cs 2 Ba 3 (P 2 O 7 ) 2 P (19) 1.25 Isolate [P 2 O 7 ] Rb 2 Ba 3 (P 2 O 7 ) 2 P (19) 1.25 Isolate [P 2 O 7 ] K 2 Ba 3 (P 2 O 7 ) 2 Pmn2 1 (31) 1.25 Isolate [P 2 O 7 ] Na 3 Sr 7 (P 3 ) 3 O P6 3 /mcm (193) CsBaP 2 O 7 P2 1 /n (14) 1.00 Isolate [P 2 O 7 ] KMg 6 (P 2 O 7 ) 2 (P 3 O 10 ) P2 1 /m (11) 1.00 Isolate [P 2 O 7 ][P 3 O 10 ] Na 3 Mg 2 P 5 O 16 P2/a (13) D Chain K 2 CaP 2 O 7 P2 1 /n (14) 1.00 Isolate [P 2 O 7 ] Cs 4 Ba(PO 3 ) 6 P31c (159) D Chain Na 4 Ca(P 3 O 9 ) 2 C2/c (15) 0.83 Isolate [P 3 O 9 ] Na 2 SrP 4 O 12 P4/nbm (125) 0.75 Isolate [P 4 O 12 ] K 2 Sr(PO 3 ) 4 I6 _ (82) 0.75 Isolate [P 4 O 12 ] Na 2 Ca(PO 3 ) 4 P4/nbm (125) 0.75 Isolate [P 4 O 12 ] Li 3 Ba 2 (PO 3 ) 7 P2 1 /a (14) D Chain RbBa 2 (PO 3 ) 5 Pc (7) D Chain Rb 3 Sr 2 P 7 O 21 P2 1 /n (14) D Chain KBa 2 (PO 3 ) 5 Pc (7) D Chain Cs 3 Sr 2 P 7 O 21 C2/c (15) D Chain and [P 4 O 12 ] S14
15 Figure S2 Polarization of PbO 6 octahedra and SrO 6 octahedra S15
16 Figure S3. UV Vis NIR diffuse reflectance spectra of six compounds S16
17 Figure S4. IR spectra of six compounds S17
18 Table S4. Assignment of the absorption bands observed in the IR spectra for RbCdP 3 O 9, KMgP 3 O 9, CsSrP 3 O 9, RbMgP 3 O 9, and RbCaP 3 O 9. Assignment as (O-P-O) s (O-P-O) as (P-O-P) and s (P-O-P) s (P-O-P) as (O-P-O) s (O-P-O) RbCdP 3 O , KMgP 3 O , , CsPbP 3 O , 663, , 477 CsSrP 3 O , 1266, 1166, 1103, , RbMgP 3 O , , 1103, , RbCaP 3 O , , 667, S18
19 Figure S5. Calculated band structures, the total and partial densities of states of (a) & (b) KMgP 3 O 9 ; (c) & (d) RbMgP 3 O 9 S19
20 The SHG intensity of KMgP 3 O 9 is indeed slightly larger than that of RbCdP 3 O 9 or CsPbP 3 O 9 in our experimental condition. KMgP 3 O 9 and RbCdP 3 O 9 are isostructural and crystallize in space group P6 _ c2. Compared with KMgP 3 O 9, the d 10 transition metal cation Cd in RbCdP 3 O 9 has almost no contribution to SHG intensity. However, CsPbP 3 O 9 crystallizes in Pna2 1 which is different from that of KMgP 3 O 9. The stereochemistry activity of the lead atom in the structure of CsPbP 3 O 9 is weak. In addition, it is hard to avoid a little moisture absorption of RbCdP 3 O 9 and CsPbP 3 O 9 compounds, which may influence their SHG intensity. S20
21 Figure S6. SHG properties of KMgP 3 O 9, RbCdP 3 O 9 and CsPbP 3 O 9 with commercial KDP as a reference. S21
22 Table S5 Detailed contributions from the KO 6 /RbO 11 /Cs 11, CdO 6 /MgO 6 /PbO 6 and PO 4 tetrahedra as well as the total polarization of the whole unit cell. RbCdP 3 O 9 Dipole moment x y z Magnitude (Debye) RbO CdO PO Unit cell Z=2 ΣRbO ΣCdO ΣPO Total polarization KMgP 3 O 9 Dipole moment x y z Magnitude (Debye) KO MgO PO Unit cell Z=2 ΣKO ΣMgO ΣPO Total polarization CsPbPpolarization 3 O 9 Dipole moment x y z Magnitude (Debye) CsO PbO PO Unit cell Z=4 ΣCsO ΣPbO ΣPO Total polarization S22
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