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1 Electronic Supplementary Material (ESI) for Dalton Transactions. This journal is The Royal Society of Chemistry 2017 Supporting Information ACaBO 3 (A=Cs, Rb): Two new cubic borates with isolated BO 3 groups Ming Wen, a Hongping Wu,* b Xin Su, b Juanjuan Lu, b Zhihua Yang, b Xiaohong Wu,* a and Shilie Pan* ab a School of Chemistry and Chemical Engineering, Harbin Institute of Technology, Harbin Heilongjiang , China b Key Laboratory of Functional Materials and Devices for Special Environments of CAS, Xinjiang Key Laboratory of Electronic Information Materials and Devices, Xinjiang Technical Institute of Physics & Chemistry of CAS, 40-1 South Beijing Road, Urumqi , China. *Corresponding Author: Phone: +(86) Fax: +(86) wuhp@ms.xjb.ac.cn, wuxiaohong@hit.edu.cn, slpan@ms.xjb.ac.cn S1
2 Table S1a. Atomic coordinates ( 10 4 ) and equivalent isotropic displacement parameters (Å ) for CsCaBO 3. U eq is defined as one-third of the trace of the orthogonalized U ij tensor. Atom x y z U(eq) Cs(1) 6399(1) 3601(1) 8601(1) 25(1) Ca(1) 8568(1) 8568(1) 8568(1) 15(1) B(1) 10960(8) 5960(8) 9040(8) 17(2) O(1) 10869(6) 7337(5) 10242(5) 20(1) S2
3 Table S1b. Atomic coordinates ( 10 4 ) and equivalent isotropic displacement parameters (Å ) for RbCaBO 3. U eq is defined as one-third of the trace of the orthogonalized U ij tensor. Atom x y z U(eq) Rb(1) 6210(1) 8790(1) 1210(1) 26(1) Ca(1) 11007(1) 11007(1) 1007(1) 14(1) B(1) 11705(7) 8295(7) 3295(7) 17(2) O(1) 10280(4) 8160(4) 2094(4) 18(1) S3
4 Table S2a. Selected bond distances (Å) and angles (deg) for CsCaBO 3. Cs(1)-O(1)# (4) O(1)#2-Cs(1)-O(1)# (9) Cs(1)-O(1)# (4) O(1)#3-Cs(1)-O(1)# (15) Cs(1)-O(1)# (4) O(1)#4-Cs(1)-O(1)# (5) Cs(1)-O(1)# (4) O(1)#5-Cs(1)-O(1)# (14) Cs(1)-O(1)# (4) O(1)#6-Cs(1)-O(1)# (8) Cs(1)-O(1)# (4) O(1)#1-Cs(1)-O(1)# (16) Cs(1)-O(1)# (4) O(1)#2-Cs(1)-O(1)# (15) Cs(1)-O(1)# (4) O(1)#3-Cs(1)-O(1)# (9) Cs(1)-O(1)# (4) O(1)#4-Cs(1)-O(1)# (8) Ca(1)-O(1)# (5) O(1)#5-Cs(1)-O(1)# (5) Ca(1)-O(1)# (5) O(1)#6-Cs(1)-O(1)# (14) Ca(1)-O(1)# (5) O(1)#8-Cs(1)-O(1)# (11) Ca(1)-O(1)# (5) O(1)#1-Cs(1)-O(1)# (9) Ca(1)-O(1) 2.347(5) O(1)#2-Cs(1)-O(1)# (15) Ca(1)-O(1)# (5) O(1)#3-Cs(1)-O(1)# (15) B(1)-O(1)# (4) O(1)#4-Cs(1)-O(1)# (14) B(1)-O(1) 1.386(4) O(1)#5-Cs(1)-O(1)# (8) B(1)-O(1)# (4) O(1)#6-Cs(1)-O(1)# (5) O(1)-Ca(1)# (5) O(1)#8-Cs(1)-O(1)# (11) O(1)-Cs(1)# (4) O(1)#7-Cs(1)-O(1)# (11) O(1)-Cs(1)# (4) O(1)#10-Ca(1)-O(1)# (13) O(1)-Cs(1)# (4) O(1)#10-Ca(1)-O(1)# (13) O(1)#1-Cs(1)-O(1)# (7) O(1)#2-Ca(1)-O(1)# (13) O(1)#1-Cs(1)-O(1)# (7) O(1)#10-Ca(1)-O(1)# (19) O(1)#2-Cs(1)-O(1)# (7) O(1)#2-Ca(1)-O(1)# (2) O(1)#1-Cs(1)-O(1)# (10) O(1)#4-Ca(1)-O(1)# (11) O(1)#2-Cs(1)-O(1)# (16) O(1)#10-Ca(1)-O(1) (11) O(1)#3-Cs(1)-O(1)# (8) O(1)#2-Ca(1)-O(1) 61.62(19) O(1)#1-Cs(1)-O(1)# (8) O(1)#4-Ca(1)-O(1) (2) O(1)#2-Cs(1)-O(1)# (10) O(1)#11-Ca(1)-O(1) 96.23(14) O(1)#3-Cs(1)-O(1)# (16) O(1)#10-Ca(1)-O(1)# (2) O(1)#4-Cs(1)-O(1)# (12) O(1)#2-Ca(1)-O(1)# (11) O(1)#1-Cs(1)-O(1)# (16) O(1)#4-Ca(1)-O(1)# (19) O(1)#2-Cs(1)-O(1)# (8) O(1)#11-Ca(1)-O(1)# (14) O(1)#3-Cs(1)-O(1)# (10) O(1)-Ca(1)-O(1)# (14) O(1)#4-Cs(1)-O(1)# (12) O(1)#2-B(1)-O(1) (4) O(1)#5-Cs(1)-O(1)# (12) O(1)#2-B(1)-O(1)# (4) O(1)#1-Cs(1)-O(1)# (15) O(1)-B(1)-O(1)# (4) #1 -x+3/2,-y+1,z-1/2 #2 -z+2,x-1/2,-y+3/2 #3 y,z-1,x #4 x-1/2,-y+3/2,-z+2 #5 z-1/2,-x+3/2,-y+2 #6 y-1/2,-z+3/2,-x+2 #7 -x+2,y-1/2,-z+3/2 S4
5 #8 -y+3/2,-z+1,x-1/2 #9 z,x-1,y #10 -y+3/2,-z+2,x-1/2 #11 z,x,y #12 y,z,x #13 -x+2,y+1/2,-z+3/2 #14 x+1/2,-y+3/2,-z+2 #15 -x+1,y+1/2,-z+3/2 #16 y+1/2,-z+3/2,-x+2 #17 -x+3/2,-y+1,z+1/2 S5
6 Table S2b. Selected bond distances (Å) and angles (deg) for RbCaBO 3. Rb(1)-O(1)# (4) O(1)#3-Rb(1)-O(1) (6) Rb(1)-O(1)# (4) O(1)#4-Rb(1)-O(1) 67.76(9) Rb(1)-O(1)# (4) O(1)#1-Rb(1)-O(1)# (6) Rb(1)-O(1)# (4) O(1)#2-Rb(1)-O(1)# (11) Rb(1)-O(1) 3.129(4) O(1)#3-Rb(1)-O(1)# (7) Rb(1)-O(1)# (4) O(1)#4-Rb(1)-O(1)# (9) Ca(1)-O(1) 2.327(3) O(1)-Rb(1)-O(1)# (9) Ca(1)-O(1)# (4) O(1)-Ca(1)-O(1)# (10) Ca(1)-O(1)# (3) O(1)-Ca(1)-O(1)# (10) Ca(1)-O(1)# (4) O(1)#1-Ca(1)-O(1)# (10) Ca(1)-O(1)# (4) O(1)-Ca(1)-O(1)# (14) Ca(1)-O(1)# (4) O(1)#1-Ca(1)-O(1)# (8) B(1)-O(1)# (3) O(1)#10-Ca(1)-O(1)# (3) B(1)-O(1) 1.388(3) O(1)-Ca(1)-O(1)# (3) B(1)-O(1)# (3) O(1)#1-Ca(1)-O(1)# (14) O(1)-Ca(1)# (4) O(1)#10-Ca(1)-O(1)# (8) O(1)-Rb(1)# (4) O(1)#11-Ca(1)-O(1)# (10) O(1)#1-Rb(1)-O(1)# (6) O(1)-Ca(1)-O(1)# (8) O(1)#1-Rb(1)-O(1)# (6) O(1)#1-Ca(1)-O(1)# (3) O(1)#2-Rb(1)-O(1)# (6) O(1)#10-Ca(1)-O(1)# (14) O(1)#1-Rb(1)-O(1)# (7) O(1)#11-Ca(1)-O(1)# (10) O(1)#2-Rb(1)-O(1)# (6) O(1)#7-Ca(1)-O(1)# (10) O(1)#3-Rb(1)-O(1)# (11) O(1)#11-B(1)-O(1) (4) O(1)#1-Rb(1)-O(1) 72.38(11) O(1)#11-B(1)-O(1)# (4) O(1)#2-Rb(1)-O(1) (7) O(1)-B(1)-O(1)# (4) #1 -x+1/2,-y+1,z+1/2 #2 -z,x+1/2,-y+1/2 #3 y,z+1,x #4 z+1/2,-x+1/2,-y #5 x+1/2,-y+1/2,-z #6 y+1/2,-z+1/2,-x #7 -x,y+1/2,-z+1/2 #8 -y+1/2,-z+1,x+1/2 #9 z,x+1,y #10 -y+1/2,-z,x+1/2 #11 y,z,x #12 z,x,y #13 -x,y-1/2,-z+1/2 #14 x-1/2,-y+1/2,-z #15 y-1/2,-z+1/2,-x #16 x-1/2,-y+3/2,-z #17 -x+1/2,-y+1,z-1/2 S6
7 Discussion on the structure symmetry of ACaBO 3 (A= Cs, Rb) ACaBO 3 (A= Cs, Rb) crystalize in the space group P2 1 3, which contains a 3 axis along <1 1 1> direction and a 2 1 axis along the c direction. We have discussed the structure symmetry in ACaBO 3 (A= Cs, Rb). The CaO 6 octahedra are connected with three BO 3 units through edge sharing, which is favorable for the symmetry of 3 axis along the diagonal direction. As shown in Fig. S1, B(a)O 3 rotates 120 along the < > axis to overlap B(b)O 3 and then rotates 120 along the <-1-1 1> axis to overlap B(c)O 3. There is a 2 1 symmetry along the c axis between B(a)O 3 and B(c)O 3 : B(a)O 3 can rotate 180 along the c axis to overlap B(ac)O 3 and then translates 1/2c along the c axis to overlap B(c)O 3. In addition besides the Ca cation, the compensation effect of the Cs/Rb cation on [CaBO 3 ] - framework is also responsible for the alignment of the BO 3 triangles. Therefore, it may be the synergistic effect of the Ca and Cs/Rb cations that makes BO 3 triangles arranged in the 2 1 symmetry along the c direction and the 3 axis symmetry along the <1 1 1> direction, which allows ACaBO 3 (A= Cs, Rb) to crystallize in the cubic space group P S7
8 Fig. S1 The symmetry analysis of the BO 3 triangles in ACaBO 3 (A= Cs, Rb) S8
9 Fig. S2. TG-DSC curves of CsCaBO 3 S9
10 Fig. S3. Experimental and calculated XRD patterns of CsCaBO 3 S10
11 Fig. S4. IR spectra of CsCaBO 3 S11
12 Fig. S5. Phase-matching curves of CsCaBO 3. S12
13 Fig. S6. Band structures of CsCaBO 3 (a) and RbCaBO 3 (b). S13
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