- 1 - Pb2YSbO6_RC 2/c : Feb 12 17:56:17 2014 =========================================== S U P P L E M E N T A R Y M A T E R I A L =========================================== B E L O N G I N G TO T H E P A P E R Localization and Impact of Pb-Non-Bonded Electronic Pair on the Crystal and Electronic Structure of Pb2YSbO6 b y Sebastián A. Larrégola,1 José A. Alonso,2 Victor A. de la Peña-O’Shea3, Denis Sheptyakov,4 Vladimir Pomjakushin,5 María T. Fernandez-Díaz6 and José C. Pedregosa1 1Instituto de Investigaciones en Tecnología Quimica (INTEQUI), Universidad Nacional de San Luis - CONICET, Chacabuco y Pedernera, 5700 San Luis, Argentina 2Instituto de Ciencia de Materiales de Madrid, C.S.I.C., Cantoblanco, 28049 Madrid, Spain. 3Thermochemical Processes Unit, IMDEA Energy Institute, c/Ramón de la Sagra 3, Parque Tecnológico de Móstoles, 28935 Móstoles, Madrid, Spain 4Laboratory for Neutron Scattering, ETH Zurich and PSI Villigen, CH-5232 Villigen PSI, Switzerland 5Paul Scherrer Institute WHGA/133 5232 Villigen – PSI, Switzerland 6Institut Max Von Laue Paul Langevin, F-38042 Grenoble, France C o n t e n t s =============== Table S1 - Crystal Data and Details of the Structure Determination for: Pb2YSbO6_RC 2/c Table S2 - Final Coordinates and Equivalent Isotropic Displacement Parameters of the non-Hydrogen atoms for: Pb2YSbO6_RC 2/c Table S3 - Bond Distances (Angstrom) for: Pb2YSbO6_RC 2/c Table S4 - Bond Angles (Degrees) for: Pb2YSbO6_RC 2/c Table S5 - Torsion Angles (Degrees) for: Pb2YSbO6_RC 2/c - 2 - Table S1 - Crystal Data and Details of the Structure Determination for: Pb2YSbO6_RC 2/c Crystal Data Formula Pb(Y1/2Sb1/2)O3 Formula Weight 721.05 Crystal System Monoclinic Space group C2/c (No. 15) a, b, c [Angstrom] 10.1966(2) 5.83833(12) 10.1659(2) alpha, beta, gamma [deg] 90 108.6834(6) 90 V [Ang**3] 573.30(2) Z 4 D(calc) [g/cm**3] 8.351 Mu(neut) [ /mm ] 0.000 F(000) 0 Crystal Size [mm] 0.00 x 0.00 x 0.00 Data Collection Temperature (K) 300 Radiation [Angstrom] neut 1.91000 Theta Min-Max [Deg] 0.0, 0.0 Dataset 999:-99 ; 999:-99 ; 999:-99 Tot., Uniq. Data, R(int) 0, 0, 0.000 Observed data [I > 0.0 sigma(I)] 0 Refinement Nref, Npar 306, 79 R, wR2, S 0.0000, 0.0000, 0.00 w = Max. and Av. Shift/Error 0.00, 0.00 Min. and Max. Resd. Dens. [e/Ang^3] 0.00, 0.00 - 3 - Table S2 - Final Coordinates and Equivalent Isotropic Displacement Parameters of the non-Hydrogen atoms for: Pb2YSbO6_RC 2/c Atom x y z U(eq) [Ang^2] ---- --- --- --- ----------- Pb8F 0.1314(2) 0.7824(3) 0.1269(2) 0.0064(5) Sb4C 1/4 1/4 0 0.0025(12) Y4E 0 0.2520(5) 1/4 0.0025(9) O1F8 0.1025(3) 0.2096(5) 0.0885(3) 0.0061(8) O2F8 0.1469(3) 0.0370(6) 0.8517(3) 0.0023(8) *O3F8 0.3451(3) 0.0145(7) 0.6156(3) 0.0029(8) U(eq) = 1/3 of the trace of the orthogonalized U Tensor Starred Atom sites have a S.O.F less than 1.0 - 4 - Table S3 - Bond Distances (Angstrom) for: Pb2YSbO6_RC 2/c Pb8F -Y4E 3.745(3) Sb4C -O2F8_b 1.977(3) Pb8F -Sb4C_d 3.4028(19) Sb4C -O3F8_j 1.994(4) Pb8F -Y4E_d 3.457(3) Sb4C -O3F8_q 1.994(4) Pb8F -O1F8_d 2.527(3) Sb4C -O1F8_r 1.999(3) Pb8F -Y4E_i 3.6369(19) Sb4C -O2F8_s 1.977(3) Pb8F -O1F8_i 2.672(4) Y4E -O1F8 2.225(3) Pb8F -O2F8_l 2.476(4) Y4E -O1F8_f 2.225(3) Pb8F -O3F8_l 2.516(4) Y4E -O2F8_h 2.273(4) Pb8F -Y4E_o 3.565(2) Y4E -O2F8_j 2.273(4) Pb8F -O3F8_q 2.993(4) Y4E -O3F8_s 2.199(4) Pb8F -O2F8_s 2.884(4) Y4E -O3F8_u 2.199(4) Sb4C -O1F8 1.999(3) - 5 - Table S4 - Bond Angles (Degrees) for: Pb2YSbO6_RC 2/c Sb4C_d -Pb8F -Y4E 177.10(6) O1F8_d -Pb8F -O1F8_i 80.03(11) Y4E -Pb8F -Y4E_d 108.25(7) O1F8_d -Pb8F -O2F8_l 72.06(11) Y4E -Pb8F -O1F8_d 146.22(11) O1F8_d -Pb8F -O3F8_l 65.64(12) Y4E -Pb8F -Y4E_i 104.83(6) Y4E_o -Pb8F -O1F8_d 99.27(10) Y4E -Pb8F -O1F8_i 88.13(8) O1F8_d -Pb8F -O3F8_q 115.13(12) Y4E -Pb8F -O2F8_l 88.14(10) O1F8_d -Pb8F -O2F8_s 134.39(13) Y4E -Pb8F -O3F8_l 144.38(11) Y4E_i -Pb8F -O1F8_i 37.51(7) Y4E -Pb8F -Y4E_o 106.94(6) Y4E_i -Pb8F -O2F8_l 152.76(11) Y4E -Pb8F -O3F8_q 88.55(9) Y4E_i -Pb8F -O3F8_l 90.58(9) Y4E -Pb8F -O2F8_s 78.22(8) Y4E_i -Pb8F -Y4E_o 110.99(5) Sb4C_d -Pb8F -Y4E_d 74.16(5) Y4E_i -Pb8F -O3F8_q 37.17(8) Sb4C_d -Pb8F -O1F8_d 35.67(8) Y4E_i -Pb8F -O2F8_s 93.39(8) Sb4C_d -Pb8F -Y4E_i 72.58(5) O1F8_i -Pb8F -O2F8_l 121.69(13) Sb4C_d -Pb8F -O1F8_i 90.44(8) O1F8_i -Pb8F -O3F8_l 120.88(12) Sb4C_d -Pb8F -O2F8_l 94.76(9) Y4E_o -Pb8F -O1F8_i 148.48(10) Sb4C_d -Pb8F -O3F8_l 35.54(9) O1F8_i -Pb8F -O3F8_q 67.67(10) Sb4C_d -Pb8F -Y4E_o 73.16(6) O1F8_i -Pb8F -O2F8_s 123.05(11) Sb4C_d -Pb8F -O3F8_q 88.57(9) O2F8_l -Pb8F -O3F8_l 92.37(12) Sb4C_d -Pb8F -O2F8_s 100.50(9) Y4E_o -Pb8F -O2F8_l 87.07(9) Y4E_d -Pb8F -O1F8_d 39.98(8) O2F8_l -Pb8F -O3F8_q 169.94(13) Y4E_d -Pb8F -Y4E_i 111.74(6) O2F8_l -Pb8F -O2F8_s 112.89(12) Y4E_d -Pb8F -O1F8_i 86.28(8) Y4E_o -Pb8F -O3F8_l 37.65(9) Y4E_d -Pb8F -O2F8_l 41.03(8) O3F8_l -Pb8F -O3F8_q 84.82(12) Y4E_d -Pb8F -O3F8_l 94.85(10) O2F8_s -Pb8F -O3F8_l 68.82(12) Y4E_d -Pb8F -Y4E_o 113.56(7) Y4E_o -Pb8F -O3F8_q 84.81(8) Y4E_d -Pb8F -O3F8_q 148.77(10) Y4E_o -Pb8F -O2F8_s 39.53(8) Y4E_d -Pb8F -O2F8_s 150.53(9) O2F8_s -Pb8F -O3F8_q 57.09(9) Y4E_i -Pb8F -O1F8_d 84.63(9) Pb8F_a -Sb4C -O1F8 47.51(9) - 6 - Table S4 - Bond Angles (Degrees) (continued) for: Pb2YSbO6_RC 2/c O1F8 -Sb4C -O2F8_b 88.63(12) Pb8F -Y4E -Pb8F_a 108.25(4) O1F8 -Sb4C -O3F8_j 86.41(12) Pb8F -Y4E -Pb8F_e 176.69(7) O1F8 -Sb4C -O3F8_q 93.59(12) Pb8F -Y4E -Pb8F_f 68.44(7) O1F8 -Sb4C -O1F8_r 180.00 Pb8F -Y4E -O1F8_f 129.91(13) O1F8 -Sb4C -O2F8_s 91.37(12) Pb8F -Y4E -O2F8_h 135.72(8) Pb8F_t -Sb4C -O1F8 132.49(9) Pb8F -Y4E -Pb8F_i 75.17(5) Pb8F_a -Sb4C -O2F8_b 67.53(10) Pb8F -Y4E -O2F8_j 120.77(9) Pb8F_a -Sb4C -O3F8_j 47.16(10) Pb8F -Y4E -Pb8F_m 110.32(7) Pb8F_a -Sb4C -O3F8_q 132.84(10) Pb8F -Y4E -Pb8F_n 106.94(7) Pb8F_a -Sb4C -O1F8_r 132.49(9) Pb8F -Y4E -Pb8F_p 68.06(5) Pb8F_a -Sb4C -O2F8_s 112.47(10) Pb8F -Y4E -O3F8_s 55.42(11) Pb8F_a -Sb4C -Pb8F_t 180.00 Pb8F -Y4E -O3F8_u 62.77(11) O2F8_b -Sb4C -O3F8_j 90.10(14) Pb8F_a -Y4E -O1F8 46.88(9) O2F8_b -Sb4C -O3F8_q 89.90(14) Pb8F_e -Y4E -O1F8 120.47(13) O1F8_r -Sb4C -O2F8_b 91.37(12) Pb8F_f -Y4E -O1F8 129.91(13) O2F8_b -Sb4C -O2F8_s 180.00 O1F8 -Y4E -O1F8_f 167.22(18) Pb8F_t -Sb4C -O2F8_b 112.47(10) O1F8 -Y4E -O2F8_h 88.78(13) O3F8_j -Sb4C -O3F8_q 180.00 Pb8F_i -Y4E -O1F8 47.00(9) O1F8_r -Sb4C -O3F8_j 93.59(12) O1F8 -Y4E -O2F8_j 81.73(12) O2F8_s -Sb4C -O3F8_j 89.90(14) Pb8F_m -Y4E -O1F8 132.05(9) Pb8F_t -Sb4C -O3F8_j 132.84(10) Pb8F_n -Y4E -O1F8 115.99(8) O1F8_r -Sb4C -O3F8_q 86.41(12) Pb8F_p -Y4E -O1F8 64.72(8) O2F8_s -Sb4C -O3F8_q 90.10(14) O1F8 -Y4E -O3F8_s 96.53(12) Pb8F_t -Sb4C -O3F8_q 47.16(10) O1F8 -Y4E -O3F8_u 91.39(12) O1F8_r -Sb4C -O2F8_s 88.63(12) Pb8F_a -Y4E -Pb8F_e 75.06(7) Pb8F_t -Sb4C -O1F8_r 47.51(9) Pb8F_a -Y4E -Pb8F_f 176.69(7) Pb8F_t -Sb4C -O2F8_s 67.53(10) Pb8F_a -Y4E -O1F8_f 120.47(13) Pb8F -Y4E -O1F8 62.77(10) Pb8F_a -Y4E -O2F8_h 61.45(11) - 7 - Table S4 - Bond Angles (Degrees) (continued) for: Pb2YSbO6_RC 2/c Pb8F_a -Y4E -Pb8F_i 68.26(5) O1F8_f -Y4E -O2F8_j 88.78(13) Pb8F_a -Y4E -O2F8_j 45.63(9) Pb8F_m -Y4E -O1F8_f 47.00(9) Pb8F_a -Y4E -Pb8F_m 106.43(7) Pb8F_n -Y4E -O1F8_f 64.72(8) Pb8F_a -Y4E -Pb8F_n 113.56(7) Pb8F_p -Y4E -O1F8_f 115.99(8) Pb8F_a -Y4E -Pb8F_p 71.30(5) O1F8_f -Y4E -O3F8_s 91.39(12) Pb8F_a -Y4E -O3F8_s 115.59(10) O1F8_f -Y4E -O3F8_u 96.53(12) Pb8F_a -Y4E -O3F8_u 123.45(10) Pb8F_i -Y4E -O2F8_h 60.87(8) Pb8F_e -Y4E -Pb8F_f 108.25(4) O2F8_h -Y4E -O2F8_j 84.15(15) Pb8F_e -Y4E -O1F8_f 46.88(9) Pb8F_m -Y4E -O2F8_h 113.88(11) Pb8F_e -Y4E -O2F8_h 45.63(9) Pb8F_n -Y4E -O2F8_h 53.87(9) Pb8F_e -Y4E -Pb8F_i 106.43(7) Pb8F_p -Y4E -O2F8_h 131.57(12) Pb8F_e -Y4E -O2F8_j 61.45(11) O2F8_h -Y4E -O3F8_s 168.54(15) Pb8F_e -Y4E -Pb8F_m 68.26(5) O2F8_h -Y4E -O3F8_u 86.57(13) Pb8F_e -Y4E -Pb8F_n 71.30(5) Pb8F_i -Y4E -O2F8_j 113.88(11) Pb8F_e -Y4E -Pb8F_p 113.56(7) Pb8F_i -Y4E -Pb8F_m 173.67(10) Pb8F_e -Y4E -O3F8_s 123.45(10) Pb8F_i -Y4E -Pb8F_n 69.01(5) Pb8F_e -Y4E -O3F8_u 115.59(10) Pb8F_i -Y4E -Pb8F_p 111.33(5) Pb8F_f -Y4E -O1F8_f 62.77(10) Pb8F_i -Y4E -O3F8_s 129.61(11) Pb8F_f -Y4E -O2F8_h 120.77(9) Pb8F_i -Y4E -O3F8_u 55.31(9) Pb8F_f -Y4E -Pb8F_i 110.32(7) Pb8F_m -Y4E -O2F8_j 60.87(8) Pb8F_f -Y4E -O2F8_j 135.72(8) Pb8F_n -Y4E -O2F8_j 131.57(12) Pb8F_f -Y4E -Pb8F_m 75.17(5) Pb8F_p -Y4E -O2F8_j 53.87(9) Pb8F_f -Y4E -Pb8F_n 68.06(5) O2F8_j -Y4E -O3F8_s 86.57(13) Pb8F_f -Y4E -Pb8F_p 106.94(7) O2F8_j -Y4E -O3F8_u 168.54(15) Pb8F_f -Y4E -O3F8_s 62.77(11) Pb8F_m -Y4E -Pb8F_n 111.33(5) Pb8F_f -Y4E -O3F8_u 55.42(11) Pb8F_m -Y4E -Pb8F_p 69.01(5) O1F8_f -Y4E -O2F8_h 81.73(12) Pb8F_m -Y4E -O3F8_s 55.31(9) Pb8F_i -Y4E -O1F8_f 132.05(9) Pb8F_m -Y4E -O3F8_u 129.61(11) - 8 - Table S4 - Bond Angles (Degrees) (continued) for: Pb2YSbO6_RC 2/c Pb8F_n -Y4E -Pb8F_p 174.29(10) Sb4C_c -O2F8 -Y4E_h 157.76(16) Pb8F_n -Y4E -O3F8_s 130.82(13) Pb8F_m -O2F8 -Sb4C_c 107.29(15) Pb8F_n -Y4E -O3F8_u 44.32(10) Pb8F_s -O2F8 -Sb4C_c 97.86(12) Pb8F_p -Y4E -O3F8_s 44.32(10) Pb8F_m -O2F8 -Y4E_h 93.35(12) Pb8F_p -Y4E -O3F8_u 130.82(13) Pb8F_s -O2F8 -Y4E_h 86.60(12) O3F8_s -Y4E -O3F8_u 103.39(18) Pb8F_m -O2F8 -Pb8F_s 99.31(12) Sb4C -O1F8 -Y4E 156.69(16) Pb8F_m -O3F8 -Sb4C_k 97.31(13) Pb8F_a -O1F8 -Sb4C 96.82(13) Pb8F_p -O3F8 -Sb4C_k 94.10(11) Pb8F_i -O1F8 -Sb4C 103.41(12) Sb4C_k -O3F8 -Y4E_s 164.4(2) Pb8F_a -O1F8 -Y4E 93.15(14) Pb8F_m -O3F8 -Pb8F_p 95.18(13) Pb8F_i -O1F8 -Y4E 95.50(12) Pb8F_m -O3F8 -Y4E_s 98.03(15) Pb8F_a -O1F8 -Pb8F_i 99.97(12) Pb8F_p -O3F8 -Y4E_s 87.52(13) - 9 - Table S5 - Torsion Angles (Degrees) for: Pb2YSbO6_RC 2/c Y4E_d -Pb8F -Y4E -O1F8 168.30(11) O1F8_d -Pb8F -Y4E -O1F8 151.7(2) Y4E_i -Pb8F -Y4E -O1F8 48.91(10) O1F8_i -Pb8F -Y4E -O1F8 82.84(12) O2F8_l -Pb8F -Y4E -O1F8 -155.36(13) O3F8_l -Pb8F -Y4E -O1F8 -63.89(19) Y4E_o -Pb8F -Y4E -O1F8 -69.00(10) O3F8_q -Pb8F -Y4E -O1F8 15.14(11) O2F8_s -Pb8F -Y4E -O1F8 -41.51(11) Y4E -Pb8F -O3F8_q -Sb4C -47.24(11) Y4E -Pb8F -O2F8_s -Sb4C 65.83(10) Pb8F_a -Sb4C -O1F8 -Y4E 114.7(5) O2F8_b -Sb4C -O1F8 -Y4E 174.9(4) O3F8_j -Sb4C -O1F8 -Y4E 84.7(4) O3F8_q -Sb4C -O1F8 -Y4E -95.3(4) O2F8_s -Sb4C -O1F8 -Y4E -5.1(4) Pb8F_t -Sb4C -O1F8 -Y4E -65.3(5) O1F8 -Sb4C -O3F8_q -Pb8F 54.09(12) O1F8 -Sb4C -O2F8_s -Pb8F -54.32(12) Pb8F -Y4E -O1F8 -Sb4C 49.4(4) Pb8F -Y4E -O1F8 -Pb8F_a 164.70(13) Pb8F -Y4E -O1F8 -Pb8F_i -94.96(10) Pb8F_a -Y4E -O1F8 -Sb4C -115.4(5) Pb8F_e -Y4E -O1F8 -Sb4C -131.4(4) Pb8F_f -Y4E -O1F8 -Sb4C 63.6(4) O2F8_h -Y4E -O1F8 -Sb4C -165.9(4) Pb8F_i -Y4E -O1F8 -Sb4C 144.3(5) O2F8_j -Y4E -O1F8 -Sb4C -81.7(4) - 10 - Table S5 - Torsion Angles (Degrees) (continued) for: Pb2YSbO6_RC 2/c Pb8F_m -Y4E -O1F8 -Sb4C -44.2(5) Pb8F_n -Y4E -O1F8 -Sb4C 145.9(4) Pb8F_p -Y4E -O1F8 -Sb4C -27.8(4) O3F8_s -Y4E -O1F8 -Sb4C 3.9(5) O3F8_u -Y4E -O1F8 -Sb4C 107.5(4) - 11 - Translation of Symmetry Code to Equiv.Pos a =[ 1545.00 ] = x,-1+y,z b =[ 1554.00 ] = x,y,-1+z c =[ 1556.00 ] = x,y,1+z d =[ 1565.00 ] = x,1+y,z e =[ 2545.00 ] = -x,-1+y,1/2-z f =[ 2555.00 ] = -x,y,1/2-z g =[ 2565.00 ] = -x,1+y,1/2-z h =[ 3556.00 ] = -x,-y,1-z i =[ 3565.00 ] = -x,1-y,-z j =[ 4554.00 ] = x,-y,-1/2+z k =[ 4555.00 ] = x,-y,1/2+z l =[ 4564.00 ] = x,1-y,-1/2+z m =[ 4565.00 ] = x,1-y,1/2+z n =[ 5445.00 ] = -1/2+x,-1/2+y,z o =[ 5555.00 ] = 1/2+x,1/2+y,z p =[ 6545.00 ] = 1/2-x,-1/2+y,1/2-z q =[ 6555.00 ] = 1/2-x,1/2+y,1/2-z r =[ 7555.00 ] = 1/2-x,1/2-y,-z s =[ 7556.00 ] = 1/2-x,1/2-y,1-z t =[ 7565.00 ] = 1/2-x,3/2-y,-z u =[ 8454.00 ] = -1/2+x,1/2-y,-1/2+z v =[ 8555.00 ] = 1/2+x,1/2-y,1/2+z w =[ 1564.00 ] = x,1+y,-1+z x =[ 3566.00 ] = -x,1-y,1-z y =[ 3555.00 ] = -x,-y,-z z =[ 5545.00 ] = 1/2+x,-1/2+y,z * =[ 8554.00 ] = 1/2+x,1/2-y,-1/2+z * =[ 5455.00 ] = -1/2+x,1/2+y,z * =[ 8455.00 ] = -1/2+x,1/2-y,1/2+z * =[ 1546.00 ] = x,-1+y,1+z * =[ 2556.00 ] = -x,y,3/2-z * =[ 6546.00 ] = 1/2-x,-1/2+y,3/2-z * =[ 6556.00 ] = 1/2-x,1/2+y,3/2-z