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The structures of polycrystalline Ca3RE2(BO3)4 (RE = La, Pr, Nd, Sm, Gd, Tb, Dy, Ho, Er, Y; space group Pnma) orthobor­ates were determined using powder X-ray diffraction. Trends in the unit-cell dimensions and yet unreported trends in other structural properties (interatomic distances and the fractional occupation of three Ca/RE sites) for these com­pounds are demonstrated as a function of RE ionic radius. The unit-cell volume and a unit-cell parameter present a linear dependence, while the b and c unit-cell parameters change in a non­linear manner. For the whole series, the RE atoms are present at all three cationic sites (labelled as M1, M2 and M3), but the fractional occupancies depend on the RE ionic radius. The small rare-earth atoms tend to enter mainly the M3 site; for the larger rare earths, the occupancy of this site decreases sharply. The occupancy of the M1 site by RE atoms is around 0.5 and tends to increase with increasing RE ionic radius. The M2 site is the least preferentially occupied by RE ions, but the occupancy discernibly increases with rising radius as well. These findings are assembled with properties of isostructural strontium and barium borates, allowing prediction of occupancy schemes for not yet investigated com­pounds from the A3RE2(BO3)4 (A = Ca, Ba, Sr).

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S2052520621002328/ne5006sup1.cif
Contains datablocks Ca3La2B4O12, Ca3Pr2B4O12, Ca3Nd2B4O12, Ca3Sm2B4O12, Ca3Gd2B4O12, Ca3Tb2B4O12, Ca3Dy2B4O12, Ca3Ho2B4O12, Ca3Er2B4O12, Ca3Y2B4O12

rtv

Rietveld powder data file (CIF format) https://doi.org/10.1107/S2052520621002328/ne5006Ca3La2B4O12sup2.rtv
Contains datablock Ca3La2B4O12_297K

rtv

Rietveld powder data file (CIF format) https://doi.org/10.1107/S2052520621002328/ne5006Ca3Pr2B4O12sup3.rtv
Contains datablock Ca3Pr2B4O12_295K

rtv

Rietveld powder data file (CIF format) https://doi.org/10.1107/S2052520621002328/ne5006Ca3Nd2B4O12sup4.rtv
Contains datablock Ca3Nd2B4O12_297K

rtv

Rietveld powder data file (CIF format) https://doi.org/10.1107/S2052520621002328/ne5006Ca3Sm2B4O12sup5.rtv
Contains datablock Ca3Sm2B4O12_295K

rtv

Rietveld powder data file (CIF format) https://doi.org/10.1107/S2052520621002328/ne5006Ca3Gd2B4O12sup6.rtv
Contains datablock Ca3Gd2B4O12_295K

rtv

Rietveld powder data file (CIF format) https://doi.org/10.1107/S2052520621002328/ne5006Ca3Tb2B4O12sup7.rtv
Contains datablock Ca3Tb2B4O12_295K

rtv

Rietveld powder data file (CIF format) https://doi.org/10.1107/S2052520621002328/ne5006Ca3Dy2B4O12sup8.rtv
Contains datablock Ca3Dy2B4O12_297K

rtv

Rietveld powder data file (CIF format) https://doi.org/10.1107/S2052520621002328/ne5006Ca3Ho2B4O12sup9.rtv
Contains datablock Ca3Ho2B4O12_295K

rtv

Rietveld powder data file (CIF format) https://doi.org/10.1107/S2052520621002328/ne5006Ca3Er2B4O12sup10.rtv
Contains datablock Ca3Er2B4O12_295K

rtv

Rietveld powder data file (CIF format) https://doi.org/10.1107/S2052520621002328/ne5006Ca3Y2B4O12sup11.rtv
Contains datablock Ca3Y2B4O12_295K

pdf

Portable Document Format (PDF) file https://doi.org/10.1107/S2052520621002328/ne5006sup12.pdf
Supplementary material

CCDC references: 2036062; 2036063; 2036064; 2036065; 2036066; 2036067; 2036068; 2036069; 2036070; 2036071

Computing details top

(Ca3La2B4O12) top
Crystal data top
B4Ca3O12La2b = 16.0345 (3) Å
Mr = 633.28c = 8.67587 (17) Å
Orthorhombic, PnmaV = 1012.35 (3) Å3
Hall symbol: -P 2ac 2nZ = 4
a = 7.27716 (15) ÅT = 297 K
Data collection top
PANalytical X'Pert Pro MPD
diffractometer
2θmin = 0.502°, 2θmax = 40.00°, 2θstep = 0.002°
Refinement top
Rp = 4.21Rexp = 1.64
Rwp = 5.84RBragg = 11.7
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzBiso*/BeqOcc. (<1)
Ca10.5297 (2)0.08586 (10)0.8207 (2)1.28 (4)0.405 (2)
RE10.5297 (2)0.08586 (10)0.8207 (2)1.28 (4)0.595 (2)
Ca20.6883 (3)0.12829 (13)0.3504 (3)1.28 (4)0.639 (2)
RE20.6883 (3)0.12829 (13)0.3504 (3)1.28 (4)0.361 (2)
Ca30.3255 (6)0.250000.5256 (5)1.28 (4)0.911 (4)
RE30.3255 (6)0.250000.5256 (5)1.28 (4)0.089 (4)
B10.317 (3)0.4540 (11)0.4382 (11)4.500
B20.685 (3)0.250000.6553 (14)4.500
B30.487 (4)0.250000.129 (3)4.500
O10.5434 (15)0.1736 (5)0.0754 (11)1.51 (11)
O20.7582 (14)0.3216 (5)0.7128 (12)1.51 (11)
O30.3855 (14)0.4069 (6)0.5571 (10)1.51 (11)
O40.2000 (13)0.5157 (6)0.4763 (12)1.51 (11)
O50.4011 (13)0.4492 (6)0.2992 (10)1.51 (11)
O60.3831 (16)0.250000.2596 (11)1.51 (11)
O70.6466 (19)0.250000.5018 (10)1.51 (11)
Geometric parameters (Å, º) top
RE1—O1i2.622 (9)RE3—O32.568 (10)
RE1—O2ii2.488 (10)RE3—O62.346 (11)
RE1—O3iii2.800 (10)RE3—O72.346 (14)
RE1—O4iii2.700 (10)RE3—O1ix2.546 (11)
RE1—O5iv2.477 (10)RE3—O2ii2.590 (11)
RE1—O4v2.425 (10)RE3—O1x2.546 (11)
RE1—O2vi2.417 (10)RE3—O2xi2.590 (11)
RE1—O3vi2.519 (9)RE3—O3vi2.568 (10)
RE2—O12.708 (10)O1—B31.373 (15)
RE2—O72.372 (6)O2—B21.360 (13)
RE2—O5vii2.372 (10)O3—B11.372 (17)
RE2—O6vii2.594 (8)O4—B11.35 (2)
RE2—O4iv2.486 (10)O5—B11.355 (16)
RE2—O1viii2.760 (11)O6—B31.36 (3)
RE2—O3vi2.897 (10)O7—B21.361 (16)
RE2—O5vi2.472 (10)
O1i—RE1—O2ii79.0 (3)O1ix—RE3—O678.8 (4)
O1i—RE1—O3iii67.9 (3)O2ii—RE3—O6153.6 (2)
O1i—RE1—O4iii75.9 (3)O1x—RE3—O678.8 (4)
O1i—RE1—O5iv145.2 (3)O2xi—RE3—O6153.63 (19)
O1i—RE1—O4v78.8 (3)O3vi—RE3—O694.3 (2)
O1i—RE1—O2vi88.3 (3)O1ix—RE3—O7140.6 (3)
O1i—RE1—O3vi139.2 (3)O2ii—RE3—O7105.4 (3)
O2ii—RE1—O3iii138.9 (3)O1x—RE3—O7140.6 (3)
O2ii—RE1—O4iii143.2 (3)O2xi—RE3—O7105.4 (3)
O2ii—RE1—O5iv129.8 (3)O3vi—RE3—O780.8 (2)
O2ii—RE1—O4v78.1 (3)O1ix—RE3—O2ii111.3 (4)
O2ii—RE1—O2vi97.8 (3)O1ix—RE3—O1x57.5 (3)
O2ii—RE1—O3vi62.3 (3)O1ix—RE3—O2xi86.3 (3)
O3iii—RE1—O4iii49.7 (3)O1ix—RE3—O3vi130.2 (3)
O3iii—RE1—O5iv90.4 (3)O1x—RE3—O2ii86.3 (3)
O3iii—RE1—O4v116.5 (3)O2ii—RE3—O2xi52.6 (3)
O2vi—RE1—O3iii59.0 (3)O2ii—RE3—O3vi60.3 (3)
O3iii—RE1—O3vi136.6 (3)O1x—RE3—O2xi111.3 (4)
O4iii—RE1—O5iv69.3 (3)O1x—RE3—O3vi72.7 (3)
O4iii—RE1—O4v70.9 (3)O2xi—RE3—O3vi111.9 (3)
O2vi—RE1—O4iii107.9 (3)RE2—O1—B393.3 (12)
O3vi—RE1—O4iii144.2 (3)RE2—O1—RE2x95.1 (3)
O4v—RE1—O5iv87.9 (3)RE1xii—O1—B3138.8 (12)
O2vi—RE1—O5iv103.9 (3)RE3vii—O1—B385.9 (12)
O3vi—RE1—O5iv75.2 (3)RE2x—O1—B382.9 (12)
O2vi—RE1—O4v167.0 (3)RE3viii—O1—B385.9 (12)
O3vi—RE1—O4v103.9 (3)RE1iii—O2—B2140.5 (10)
O2vi—RE1—O3vi84.7 (3)RE3iii—O2—B291.2 (6)
O1—RE2—O7102.6 (3)RE3xiii—O2—B291.2 (6)
O1—RE2—O5vii85.0 (3)RE1vi—O2—B2113.0 (10)
O1—RE2—O6vii71.8 (3)RE1iii—O2—RE1vi103.0 (3)
O1—RE2—O4iv148.8 (3)RE3—O3—B1113.4 (9)
O1—RE2—O1viii120.0 (3)RE1ii—O3—B185.8 (10)
O1—RE2—O3vi107.6 (3)RE1vi—O3—B1144.0 (9)
O1—RE2—O5vi69.3 (3)RE2vi—O3—B185.3 (9)
O5vii—RE2—O7144.8 (4)RE3vi—O3—B1113.4 (9)
O6vii—RE2—O769.8 (3)RE1ii—O3—RE1vi92.3 (3)
O4iv—RE2—O7107.7 (3)RE1ii—O4—B190.4 (8)
O1viii—RE2—O776.9 (4)RE2xiv—O4—B1118.4 (9)
O3vi—RE2—O773.8 (3)RE1xv—O4—B1129.8 (8)
O5vi—RE2—O7113.9 (4)RE1ii—O4—RE1xv109.1 (3)
O5vii—RE2—O6vii80.6 (3)RE2ix—O5—B1102.8 (10)
O4iv—RE2—O5vii74.8 (3)RE1xiv—O5—B1114.6 (9)
O1viii—RE2—O5vii69.8 (3)RE2vi—O5—B1104.5 (9)
O3vi—RE2—O5vii137.2 (3)RE2ix—O5—RE2vi112.8 (4)
O5vii—RE2—O5vi101.0 (3)RE3—O6—B3156.6 (14)
O4iv—RE2—O6vii126.2 (3)RE2ix—O6—B389.9 (9)
O1viii—RE2—O6vii51.4 (3)RE2x—O6—B389.9 (9)
O3vi—RE2—O6vii142.2 (3)RE3vi—O6—B3156.6 (14)
O5vi—RE2—O6vii140.7 (3)RE2ix—O6—RE2x97.6 (4)
O1viii—RE2—O4iv75.2 (3)RE2—O7—B2121.0 (4)
O3vi—RE2—O4iv74.5 (3)RE2—O7—RE2vi110.7 (4)
O4iv—RE2—O5vi91.2 (3)RE3—O7—B296.8 (11)
O1viii—RE2—O3vi128.3 (3)RE2vi—O7—B2121.0 (4)
O1viii—RE2—O5vi165.0 (3)RE3vi—O7—B296.8 (11)
O3vi—RE2—O5vi51.0 (3)O3—B1—O4116.7 (10)
O3—RE3—O694.3 (2)O3—B1—O5118.3 (16)
O3—RE3—O780.8 (2)O4—B1—O5123.1 (12)
O1ix—RE3—O372.7 (3)O2—B2—O7116.1 (7)
O2ii—RE3—O3111.9 (3)O2—B2—O2vi115.1 (14)
O1x—RE3—O3130.2 (3)O2vi—B2—O7116.1 (7)
O2xi—RE3—O360.3 (3)O1—B3—O6116.6 (11)
O3—RE3—O3vi156.9 (4)O1—B3—O1vi126 (2)
O6—RE3—O774.7 (4)O1vi—B3—O6116.6 (11)
Symmetry codes: (i) x, y, z+1; (ii) x1/2, y+1/2, z+3/2; (iii) x+1/2, y+1/2, z+3/2; (iv) x+1, y1/2, z+1; (v) x+1/2, y1/2, z+1/2; (vi) x, y+1/2, z; (vii) x+1/2, y+1/2, z+1/2; (viii) x+1/2, y, z+1/2; (ix) x1/2, y+1/2, z+1/2; (x) x1/2, y, z+1/2; (xi) x1/2, y, z+3/2; (xii) x, y, z1; (xiii) x+1/2, y, z+3/2; (xiv) x+1, y+1/2, z+1; (xv) x+1/2, y+1/2, z1/2.
(Ca3Pr2B4O12) top
Crystal data top
B4Ca3O12Pr2b = 15.80592 (6) Å
Mr = 637.29c = 8.67328 (3) Å
Orthorhombic, PnmaV = 993.74 (1) Å3
Hall symbol: -P 2ac 2nZ = 4
a = 7.24883 (3) ÅT = 295 K
Data collection top
ID22
diffractometer, transmission geometry
2θmin = 0.502°, 2θmax = 40.00°, 2θstep = 0.002°
Refinement top
Rp = 8.33Rexp = 2.58
Rwp = 12.60RBragg = 10.51
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzBiso*/BeqOcc. (<1)
Ca10.5245 (2)0.08471 (9)0.82036 (18)1.09 (3)0.458 (2)
RE10.5245 (2)0.08471 (9)0.82036 (18)1.09 (3)0.542 (2)
Ca20.6928 (3)0.12846 (11)0.3469 (2)1.09 (3)0.6706 (17)
RE20.6928 (3)0.12846 (11)0.3469 (2)1.09 (3)0.3294 (17)
Ca30.3271 (4)0.250.5308 (4)1.09 (3)0.742 (3)
RE30.3271 (4)0.250.5308 (4)1.09 (3)0.258 (3)
B10.345 (4)0.4635 (15)0.447 (3)4.5
B20.704 (5)0.250.652 (4)4.5
B30.488 (5)0.250.146 (4)4.5
O10.5559 (16)0.1787 (6)0.0785 (12)2.33 (12)
O20.7620 (15)0.3251 (6)0.7116 (13)2.33 (12)
O30.3697 (16)0.4097 (7)0.5666 (13)2.33 (12)
O40.1962 (15)0.5119 (7)0.4793 (13)2.33 (12)
O50.4116 (15)0.4657 (6)0.3004 (14)2.33 (12)
O60.365 (2)0.250.2646 (18)2.33 (12)
O70.626 (2)0.250.5092 (19)2.33 (12)
Geometric parameters (Å, º) top
RE1—O1i2.697 (10)RE3—O32.562 (11)
RE1—O2ii2.394 (11)RE3—O62.325 (16)
RE1—O3iii2.689 (12)RE3—O72.175 (15)
RE1—O4iii2.627 (11)RE3—O1ix2.456 (11)
RE1—O5iv2.202 (10)RE3—O2ii2.574 (11)
RE1—O4v2.405 (11)RE3—O1x2.456 (11)
RE1—O2vi2.426 (11)RE3—O2xi2.574 (11)
RE1—O3vi2.472 (11)RE3—O3vi2.562 (11)
RE2—O12.652 (11)O1—B31.36 (2)
RE2—O72.430 (10)O2—B21.361 (19)
RE2—O5vii2.522 (11)O3—B11.35 (3)
RE2—O6vii2.487 (10)O4—B11.35 (3)
RE2—O4iv2.513 (11)O5—B11.36 (3)
RE2—O1viii2.824 (12)O6—B31.36 (4)
RE2—O5vi2.556 (11)O7—B21.36 (4)
O1i—RE1—O2ii80.5 (4)O2xi—RE3—O6152.1 (2)
O1i—RE1—O3iii66.5 (3)O3vi—RE3—O696.1 (3)
O1i—RE1—O4iii74.4 (3)O1ix—RE3—O7139.8 (4)
O1i—RE1—O5iv148.0 (4)O2ii—RE3—O7104.9 (5)
O1i—RE1—O4v81.0 (4)O1x—RE3—O7139.8 (4)
O1i—RE1—O2vi86.5 (3)O2xi—RE3—O7104.9 (5)
O1i—RE1—O3vi139.3 (3)O3vi—RE3—O783.7 (3)
O2ii—RE1—O3iii139.7 (3)O1ix—RE3—O2ii113.6 (4)
O2ii—RE1—O4iii143.1 (4)O1ix—RE3—O1x54.6 (3)
O2ii—RE1—O5iv128.4 (4)O1ix—RE3—O2xi88.7 (3)
O2ii—RE1—O4v79.8 (4)O1ix—RE3—O3vi126.5 (4)
O2ii—RE1—O2vi99.7 (3)O1x—RE3—O2ii88.7 (3)
O2ii—RE1—O3vi61.0 (4)O2ii—RE3—O2xi54.9 (3)
O3iii—RE1—O4iii48.5 (3)O2ii—RE3—O3vi57.5 (3)
O3iii—RE1—O5iv90.3 (4)O1x—RE3—O2xi113.6 (4)
O3iii—RE1—O4v115.2 (4)O1x—RE3—O3vi72.0 (3)
O2vi—RE1—O3iii57.5 (4)O2xi—RE3—O3vi111.8 (4)
O3iii—RE1—O3vi138.2 (4)RE2—O1—B390.3 (15)
O4iii—RE1—O5iv73.7 (4)RE2—O1—RE2x93.6 (3)
O4iii—RE1—O4v70.0 (4)RE1xii—O1—B3141.5 (16)
O2vi—RE1—O4iii105.2 (4)RE3vii—O1—B394.3 (14)
O3vi—RE1—O4iii145.6 (4)RE2x—O1—B378.3 (15)
O4v—RE1—O5iv90.2 (4)RE3viii—O1—B394.3 (14)
O2vi—RE1—O5iv99.7 (4)RE1iii—O2—B2136.1 (17)
O3vi—RE1—O5iv72.7 (4)RE3iii—O2—B289.1 (14)
O2vi—RE1—O4v167.4 (4)RE3xiii—O2—B289.1 (14)
O3vi—RE1—O4v103.0 (4)RE1vi—O2—B2116.2 (16)
O2vi—RE1—O3vi87.4 (4)RE1iii—O2—RE1vi105.0 (4)
O1—RE2—O7101.4 (4)RE3—O3—B1120.7 (12)
O1—RE2—O5vii88.1 (4)RE1ii—O3—B197.8 (13)
O1—RE2—O6vii67.4 (4)RE1vi—O3—B1136.1 (13)
O1—RE2—O4iv150.0 (3)RE3vi—O3—B1120.7 (12)
O1—RE2—O1viii117.8 (3)RE1ii—O3—RE1vi95.5 (4)
O1—RE2—O5vi74.8 (4)RE1ii—O4—B1100.7 (12)
O5vii—RE2—O7152.3 (4)RE2xiv—O4—B1106.5 (13)
O6vii—RE2—O773.4 (4)RE1xv—O4—B1133.1 (13)
O4iv—RE2—O7107.2 (4)RE1ii—O4—RE1xv110.0 (4)
O1viii—RE2—O780.3 (4)RE2ix—O5—B1103.6 (13)
O5vi—RE2—O7113.1 (4)RE1xiv—O5—B1122.8 (12)
O5vii—RE2—O6vii86.7 (4)RE2vi—O5—B196.9 (13)
O4iv—RE2—O5vii70.7 (4)RE2ix—O5—RE2vi103.8 (4)
O1viii—RE2—O5vii72.3 (3)RE3—O6—B3145.9 (18)
O5vii—RE2—O5vi94.5 (3)RE2ix—O6—B392.0 (11)
O4iv—RE2—O6vii129.7 (4)RE2x—O6—B392.0 (11)
O1viii—RE2—O6vii53.4 (4)RE3vi—O6—B3145.9 (18)
O5vi—RE2—O6vii142.1 (4)RE2ix—O6—RE2x101.2 (5)
O1viii—RE2—O4iv76.7 (3)RE2—O7—B2116.4 (9)
O4iv—RE2—O5vi85.6 (4)RE2—O7—RE2vi104.5 (6)
O1viii—RE2—O5vi160.6 (3)RE3—O7—B2109.6 (17)
O3—RE3—O696.1 (3)RE2vi—O7—B2116.4 (9)
O3—RE3—O783.7 (3)RE3vi—O7—B2109.6 (17)
O1ix—RE3—O372.0 (3)O3—B1—O4108 (2)
O2ii—RE3—O3111.8 (4)O3—B1—O5133 (2)
O1x—RE3—O3126.5 (4)O4—B1—O5118 (2)
O2xi—RE3—O357.5 (3)O2—B2—O7118.3 (14)
O3—RE3—O3vi160.3 (4)O2—B2—O2vi121 (3)
O6—RE3—O778.3 (6)O2vi—B2—O7118.3 (14)
O1ix—RE3—O673.2 (4)O1—B3—O6124.2 (13)
O2ii—RE3—O6152.1 (2)O1—B3—O1vi112 (3)
O1x—RE3—O673.2 (4)O1vi—B3—O6124.2 (13)
Symmetry codes: (i) x, y, z+1; (ii) x1/2, y+1/2, z+3/2; (iii) x+1/2, y+1/2, z+3/2; (iv) x+1, y1/2, z+1; (v) x+1/2, y1/2, z+1/2; (vi) x, y+1/2, z; (vii) x+1/2, y+1/2, z+1/2; (viii) x+1/2, y, z+1/2; (ix) x1/2, y+1/2, z+1/2; (x) x1/2, y, z+1/2; (xi) x1/2, y, z+3/2; (xii) x, y, z1; (xiii) x+1/2, y, z+3/2; (xiv) x+1, y+1/2, z+1; (xv) x+1/2, y+1/2, z1/2.
(Ca3Nd2B4O12) top
Crystal data top
B4Ca3O12Nd2b = 15.71242 (19) Å
Mr = 643.95c = 8.66674 (11) Å
Orthorhombic, PnmaV = 985.72 (2) Å3
Hall symbol: -P 2ac 2nZ = 4
a = 7.23859 (9) ÅT = 297 K
Data collection top
PANalytical X'Pert Pro MPD
diffractometer
2θmin = 0.502°, 2θmax = 40.00°, 2θstep = 0.002°
Refinement top
Rp = 2.96Rexp = 1.62
Rwp = 3.94RBragg = 14.5
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzBiso*/BeqOcc. (<1)
Ca10.5225 (2)0.08399 (9)0.82212 (17)0.0173 (5)0.4798 (16)
RE10.5225 (2)0.08399 (9)0.82212 (17)0.0173 (5)0.5202 (16)
Ca20.6934 (2)0.12812 (12)0.3447 (2)0.0173 (5)0.6980 (16)
RE20.6934 (2)0.12812 (12)0.3447 (2)0.0173 (5)0.3020 (16)
Ca30.3271 (4)0.250000.5308 (3)0.0173 (5)0.645 (3)
RE30.3271 (4)0.250000.5308 (3)0.0173 (5)0.355 (3)
B10.312 (2)0.4527 (10)0.4493 (12)0.086 (7)
B20.747 (4)0.250000.6490 (18)0.086 (7)
B30.474 (4)0.250000.132 (2)0.086 (7)
O10.5494 (13)0.1734 (4)0.0757 (10)0.0331 (14)
O20.7504 (16)0.3277 (4)0.7244 (10)0.0331 (14)
O30.3846 (13)0.4034 (6)0.5539 (10)0.0331 (14)
O40.2111 (12)0.5209 (5)0.4783 (11)0.0331 (14)
O50.3959 (12)0.4578 (5)0.3089 (9)0.0331 (14)
O60.3698 (15)0.250000.2637 (11)0.0331 (14)
O70.6490 (16)0.250000.5125 (11)0.0331 (14)
Geometric parameters (Å, º) top
RE1—O1i2.616 (8)RE3—O32.454 (9)
RE1—O2ii2.443 (10)RE3—O62.335 (10)
RE1—O3iii2.840 (9)RE3—O72.336 (12)
RE1—O4iii2.752 (9)RE3—O1ix2.518 (9)
RE1—O5iv2.360 (8)RE3—O2ii2.510 (9)
RE1—O4v2.382 (9)RE3—O1x2.518 (9)
RE1—O2vi2.316 (10)RE3—O2xi2.510 (9)
RE1—O3vi2.538 (9)RE3—O3vi2.454 (9)
RE2—O12.651 (9)O1—B31.409 (14)
RE2—O72.426 (6)O2—B21.385 (10)
RE2—O5vii2.397 (8)O3—B11.303 (16)
RE2—O6vii2.486 (7)O4—B11.321 (17)
RE2—O4iv2.381 (9)O5—B11.362 (14)
RE2—O1viii2.761 (9)O6—B31.37 (2)
RE2—O5vi2.561 (9)O7—B21.38 (2)
O1i—RE1—O2ii83.9 (3)O2xi—RE3—O6150.13 (18)
O1i—RE1—O3iii64.9 (3)O3vi—RE3—O693.4 (2)
O1i—RE1—O4iii75.9 (2)O1ix—RE3—O7140.5 (3)
O1i—RE1—O5iv146.8 (3)O2ii—RE3—O7106.2 (3)
O1i—RE1—O4v78.4 (3)O1x—RE3—O7140.5 (3)
O1i—RE1—O2vi86.1 (3)O2xi—RE3—O7106.2 (3)
O1i—RE1—O3vi139.2 (3)O3vi—RE3—O780.6 (2)
O2ii—RE1—O3iii140.1 (3)O1ix—RE3—O2ii111.5 (3)
O2ii—RE1—O4iii147.6 (3)O1ix—RE3—O1x57.1 (2)
O2ii—RE1—O5iv126.8 (3)O1ix—RE3—O2xi84.3 (3)
O2ii—RE1—O4v76.0 (3)O1ix—RE3—O3vi129.4 (3)
O2ii—RE1—O2vi100.0 (3)O1x—RE3—O2ii84.3 (3)
O2ii—RE1—O3vi59.2 (3)O2ii—RE3—O2xi58.2 (2)
O3iii—RE1—O4iii49.2 (3)O2ii—RE3—O3vi59.4 (3)
O3iii—RE1—O5iv90.6 (3)O1x—RE3—O2xi111.5 (3)
O3iii—RE1—O4v118.0 (3)O1x—RE3—O3vi72.3 (3)
O2vi—RE1—O3iii55.9 (3)O2xi—RE3—O3vi116.5 (3)
O3iii—RE1—O3vi134.8 (3)RE2—O1—B394.4 (9)
O4iii—RE1—O5iv71.0 (3)RE2—O1—RE2x94.5 (3)
O4iii—RE1—O4v75.3 (3)RE1xii—O1—B3136.1 (10)
O2vi—RE1—O4iii103.6 (3)RE3vii—O1—B391.6 (10)
O3vi—RE1—O4iii144.9 (3)RE2x—O1—B376.8 (11)
O4v—RE1—O5iv95.8 (3)RE3viii—O1—B391.6 (10)
O2vi—RE1—O5iv98.6 (3)RE1iii—O2—B2115.9 (12)
O3vi—RE1—O5iv73.9 (3)RE3iii—O2—B288.5 (7)
O2vi—RE1—O4v164.3 (3)RE3xiii—O2—B288.5 (7)
O3vi—RE1—O4v105.9 (3)RE1vi—O2—B2133.5 (14)
O2vi—RE1—O3vi84.2 (3)RE1iii—O2—RE1vi107.1 (3)
O1—RE2—O7105.3 (3)RE3—O3—B1117.3 (8)
O1—RE2—O5vii84.4 (3)RE1ii—O3—B181.4 (7)
O1—RE2—O6vii70.3 (3)RE1vi—O3—B1138.6 (8)
O1—RE2—O4iv150.5 (3)RE3vi—O3—B1117.3 (8)
O1—RE2—O1viii121.2 (3)RE1ii—O3—RE1vi90.6 (3)
O1—RE2—O5vi72.8 (3)RE1ii—O4—B184.7 (7)
O5vii—RE2—O7149.2 (3)RE2xiv—O4—B1122.4 (8)
O6vii—RE2—O771.7 (3)RE1xv—O4—B1128.5 (8)
O4iv—RE2—O7102.2 (3)RE1ii—O4—RE1xv104.7 (3)
O1viii—RE2—O776.7 (3)RE2ix—O5—B1101.0 (7)
O5vi—RE2—O7112.2 (3)RE1xiv—O5—B1126.2 (8)
O5vii—RE2—O6vii84.8 (3)RE2vi—O5—B1103.6 (7)
O4iv—RE2—O5vii77.4 (3)RE2ix—O5—RE2vi106.5 (3)
O1viii—RE2—O5vii73.3 (3)RE3—O6—B3154.2 (13)
O5vii—RE2—O5vi98.6 (3)RE2ix—O6—B388.2 (8)
O4iv—RE2—O6vii129.8 (3)RE2x—O6—B388.2 (8)
O1viii—RE2—O6vii54.3 (3)RE3vi—O6—B3154.2 (13)
O5vi—RE2—O6vii142.4 (3)RE2ix—O6—RE2x100.8 (4)
O1viii—RE2—O4iv75.5 (3)RE2—O7—B2116.5 (6)
O4iv—RE2—O5vi87.1 (3)RE2—O7—RE2vi104.3 (4)
O1viii—RE2—O5vi162.0 (2)RE3—O7—B2117.1 (12)
O3—RE3—O693.4 (2)RE2vi—O7—B2116.5 (6)
O3—RE3—O780.6 (2)RE3vi—O7—B2117.1 (12)
O1ix—RE3—O372.3 (3)O3—B1—O4125.0 (10)
O2ii—RE3—O3116.5 (3)O3—B1—O5118.5 (12)
O1x—RE3—O3129.4 (3)O4—B1—O5111.6 (11)
O2xi—RE3—O359.4 (3)O2—B2—O7114.4 (11)
O3—RE3—O3vi158.3 (3)O2—B2—O2vi123.7 (12)
O6—RE3—O778.5 (4)O2vi—B2—O7114.4 (11)
O1ix—RE3—O675.1 (3)O1—B3—O6120.2 (8)
O2ii—RE3—O6150.13 (18)O1—B3—O1vi117.4 (18)
O1x—RE3—O675.1 (3)O1vi—B3—O6120.2 (8)
Symmetry codes: (i) x, y, z+1; (ii) x1/2, y+1/2, z+3/2; (iii) x+1/2, y+1/2, z+3/2; (iv) x+1, y1/2, z+1; (v) x+1/2, y1/2, z+1/2; (vi) x, y+1/2, z; (vii) x+1/2, y+1/2, z+1/2; (viii) x+1/2, y, z+1/2; (ix) x1/2, y+1/2, z+1/2; (x) x1/2, y, z+1/2; (xi) x1/2, y, z+3/2; (xii) x, y, z1; (xiii) x+1/2, y, z+3/2; (xiv) x+1, y+1/2, z+1; (xv) x+1/2, y+1/2, z1/2.
(Ca3Sm2B4O12) top
Crystal data top
B4Ca3O12Sm2b = 15.62415 (7) Å
Mr = 656.19c = 8.64433 (4) Å
Orthorhombic, PnmaV = 973.55 (1) Å3
Hall symbol: -P 2ac 2nZ = 4
a = 7.20829 (3) ÅT = 295 K
Data collection top
ID22
diffractometer, transmission geometry
2θmin = 0.502°, 2θmax = 40.00°, 2θstep = 0.002°
Refinement top
Rp = 7.33Rexp = 2.56
Rwp = 10.40RBragg = 6.03
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzBiso*/BeqOcc. (<1)
Ca10.52113 (17)0.08374 (8)0.82308 (15)1.80 (2)0.5246 (15)
RE10.52113 (17)0.08374 (8)0.82308 (15)1.80 (2)0.4754 (15)
Ca20.6938 (2)0.12747 (10)0.34442 (19)1.80 (2)0.7157 (12)
RE20.6938 (2)0.12747 (10)0.34442 (19)1.80 (2)0.2843 (12)
Ca30.3266 (2)0.250.5328 (2)1.80 (2)0.519 (2)
RE30.3266 (2)0.250.5328 (2)1.80 (2)0.481 (2)
B10.328 (3)0.4558 (13)0.451 (3)6.0 (5)
B20.716 (4)0.250.658 (4)6.0 (5)
B30.491 (4)0.250.138 (3)6.0 (5)
O10.5547 (13)0.1767 (5)0.0714 (10)4.52 (11)
O20.7503 (14)0.3280 (5)0.7203 (10)4.52 (11)
O30.4031 (13)0.4025 (6)0.5571 (12)4.52 (11)
O40.2029 (13)0.5168 (6)0.4909 (11)4.52 (11)
O50.4013 (13)0.4591 (6)0.3059 (12)4.52 (11)
O60.3813 (18)0.250.2660 (15)4.52 (11)
O70.6575 (18)0.250.5084 (15)4.52 (11)
Geometric parameters (Å, º) top
RE1—O1i2.603 (9)RE3—O32.455 (9)
RE1—O2ii2.419 (9)RE3—O62.340 (13)
RE1—O4iii2.602 (10)RE3—O72.395 (13)
RE1—O5iv2.313 (10)RE3—O1ix2.442 (9)
RE1—O4v2.410 (9)RE3—O2ii2.519 (9)
RE1—O2vi2.328 (9)RE3—O1x2.442 (9)
RE1—O3vi2.461 (10)RE3—O2xi2.519 (9)
RE2—O12.677 (9)RE3—O3vi2.455 (9)
RE2—O72.396 (8)O1—B31.362 (17)
RE2—O5vii2.399 (10)O2—B21.355 (16)
RE2—O6vii2.530 (9)O3—B11.35 (3)
RE2—O4iv2.360 (10)O4—B11.36 (2)
RE2—O1viii2.809 (9)O5—B11.36 (3)
RE2—O3vi2.827 (10)O6—B31.36 (3)
RE2—O5vi2.527 (9)O7—B21.36 (4)
O1i—RE1—O2ii83.4 (3)O2xi—RE3—O6150.71 (19)
O1i—RE1—O4iii77.3 (3)O3vi—RE3—O692.7 (3)
O1i—RE1—O5iv147.7 (3)O1ix—RE3—O7140.1 (3)
O1i—RE1—O4v78.9 (3)O2ii—RE3—O7107.0 (4)
O1i—RE1—O2vi85.3 (3)O1x—RE3—O7140.1 (3)
O1i—RE1—O3vi138.9 (3)O2xi—RE3—O7107.0 (4)
O2ii—RE1—O4iii147.8 (3)O3vi—RE3—O777.5 (2)
O2ii—RE1—O5iv126.9 (3)O1ix—RE3—O2ii111.4 (3)
O2ii—RE1—O4v78.5 (3)O1ix—RE3—O1x55.9 (3)
O2ii—RE1—O2vi100.1 (3)O1ix—RE3—O2xi84.9 (3)
O2ii—RE1—O3vi61.7 (3)O1ix—RE3—O3vi131.8 (3)
O4iii—RE1—O5iv70.6 (3)O1x—RE3—O2ii84.9 (3)
O4iii—RE1—O4v72.7 (3)O2ii—RE3—O2xi57.9 (3)
O2vi—RE1—O4iii103.7 (3)O2ii—RE3—O3vi60.5 (3)
O3vi—RE1—O4iii143.5 (3)O1x—RE3—O2xi111.4 (3)
O4v—RE1—O5iv95.0 (3)O1x—RE3—O3vi75.9 (3)
O2vi—RE1—O5iv98.2 (3)O2xi—RE3—O3vi116.5 (3)
O3vi—RE1—O5iv73.0 (3)RE2—O1—B389.7 (11)
O2vi—RE1—O4v164.2 (3)RE2—O1—RE2x92.3 (3)
O3vi—RE1—O4v111.6 (3)RE1xii—O1—B3141.9 (12)
O2vi—RE1—O3vi80.6 (3)RE3vii—O1—B391.8 (11)
O1—RE2—O7104.5 (3)RE2x—O1—B379.0 (12)
O1—RE2—O5vii85.3 (3)RE3viii—O1—B391.8 (11)
O1—RE2—O6vii69.5 (3)RE1iii—O2—B2126.7 (14)
O1—RE2—O4iv149.4 (3)RE3iii—O2—B286.6 (14)
O1—RE2—O1viii119.8 (3)RE3xiii—O2—B286.6 (14)
O1—RE2—O3vi110.1 (3)RE1vi—O2—B2123.7 (14)
O1—RE2—O5vi74.1 (3)RE1iii—O2—RE1vi107.1 (3)
O5vii—RE2—O7147.0 (4)RE3—O3—B1116.7 (11)
O6vii—RE2—O771.2 (4)RE1vi—O3—B1135.9 (11)
O4iv—RE2—O7105.2 (4)RE2vi—O3—B187.6 (11)
O1viii—RE2—O774.3 (4)RE3vi—O3—B1116.7 (11)
O3vi—RE2—O770.5 (3)RE1ii—O4—B193.9 (11)
O5vi—RE2—O7114.5 (4)RE2xiv—O4—B1117.3 (11)
O5vii—RE2—O6vii83.6 (3)RE1xv—O4—B1126.7 (12)
O4iv—RE2—O5vii73.6 (3)RE1ii—O4—RE1xv107.3 (3)
O1viii—RE2—O5vii73.6 (3)RE2ix—O5—B1103.6 (10)
O3vi—RE2—O5vii136.1 (3)RE1xiv—O5—B1124.7 (10)
O5vii—RE2—O5vi98.5 (3)RE2vi—O5—B1100.5 (10)
O4iv—RE2—O6vii127.8 (4)RE2ix—O5—RE2vi106.9 (4)
O1viii—RE2—O6vii52.8 (3)RE3—O6—B3154.2 (14)
O3vi—RE2—O6vii140.1 (3)RE2ix—O6—B390.2 (9)
O5vi—RE2—O6vii143.2 (4)RE2x—O6—B390.2 (9)
O1viii—RE2—O4iv75.7 (3)RE3vi—O6—B3154.2 (14)
O3vi—RE2—O4iv73.8 (3)RE2ix—O6—RE2x98.3 (4)
O4iv—RE2—O5vi87.2 (3)RE2—O7—B2121.9 (6)
O1viii—RE2—O3vi124.3 (3)RE2—O7—RE2vi106.1 (5)
O1viii—RE2—O5vi162.5 (3)RE3—O7—B2103.0 (14)
O3vi—RE2—O5vi51.6 (3)RE2vi—O7—B2121.9 (6)
O3—RE3—O692.7 (3)RE3vi—O7—B2103.0 (14)
O3—RE3—O777.5 (2)O3—B1—O4122 (2)
O1ix—RE3—O375.9 (3)O3—B1—O5119.5 (17)
O2ii—RE3—O3116.5 (3)O4—B1—O5117.7 (18)
O1x—RE3—O3131.8 (3)O2—B2—O7115.8 (14)
O2xi—RE3—O360.5 (3)O2—B2—O2vi128 (3)
O3—RE3—O3vi152.2 (3)O2vi—B2—O7115.8 (14)
O6—RE3—O775.2 (4)O1—B3—O6122.7 (10)
O1ix—RE3—O676.8 (3)O1—B3—O1vi115 (2)
O2ii—RE3—O6150.71 (19)O1vi—B3—O6122.7 (10)
O1x—RE3—O676.8 (3)
Symmetry codes: (i) x, y, z+1; (ii) x1/2, y+1/2, z+3/2; (iii) x+1/2, y+1/2, z+3/2; (iv) x+1, y1/2, z+1; (v) x+1/2, y1/2, z+1/2; (vi) x, y+1/2, z; (vii) x+1/2, y+1/2, z+1/2; (viii) x+1/2, y, z+1/2; (ix) x1/2, y+1/2, z+1/2; (x) x1/2, y, z+1/2; (xi) x1/2, y, z+3/2; (xii) x, y, z1; (xiii) x+1/2, y, z+3/2; (xiv) x+1, y+1/2, z+1; (xv) x+1/2, y+1/2, z1/2.
(Ca3Gd2B4O12) top
Crystal data top
B4Ca3O12Gd2b = 15.54488 (2) Å
Mr = 669.97c = 8.619761 (13) Å
Orthorhombic, PnmaV = 963.89 (1) Å3
Hall symbol: -P 2ac 2nZ = 4
a = 7.193564 (11) ÅT = 295 K
Data collection top
ID22
diffractometer, transmission geometry
2θmin = 0.502°, 2θmax = 40.00°, 2θstep = 0.002°
Refinement top
Rp = 6.28Rexp = 2.76
Rwp = 8.59RBragg = 6.92
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzBiso*/BeqOcc. (<1)
Ca10.52003 (12)0.08355 (6)0.82322 (11)1.506 (16)0.5336 (11)
RE10.52003 (12)0.08355 (6)0.82322 (11)1.506 (16)0.4664 (11)
Ca20.69617 (17)0.12722 (7)0.34254 (15)1.506 (16)0.7570 (9)
RE20.69617 (17)0.12722 (7)0.34254 (15)1.506 (16)0.2430 (9)
Ca30.32683 (15)0.250.53309 (13)1.506 (16)0.4189 (15)
RE30.32683 (15)0.250.53309 (13)1.506 (16)0.5811 (15)
B10.329 (2)0.4556 (10)0.4511 (18)4.5 (3)
B20.704 (3)0.250.659 (3)4.5 (3)
B30.494 (3)0.250.138 (2)4.5 (3)
O10.5512 (10)0.1755 (4)0.0702 (8)3.96 (8)
O20.7499 (10)0.3272 (4)0.7227 (8)3.96 (8)
O30.3938 (10)0.3999 (4)0.5588 (9)3.96 (8)
O40.2008 (10)0.5172 (4)0.4822 (8)3.96 (8)
O50.4013 (10)0.4566 (4)0.3056 (9)3.96 (8)
O60.3861 (14)0.250.2679 (12)3.96 (8)
O70.6555 (14)0.250.5069 (11)3.96 (8)
Geometric parameters (Å, º) top
RE1—O3i2.467 (8)RE3—O32.390 (6)
RE1—O1ii2.574 (7)RE3—O62.325 (10)
RE1—O2iii2.420 (7)RE3—O72.375 (10)
RE1—O4iv2.638 (7)RE3—O1ix2.463 (7)
RE1—O5v2.334 (7)RE3—O2iii2.486 (7)
RE1—O4vi2.338 (7)RE3—O1x2.463 (7)
RE1—O2i2.326 (7)RE3—O2xi2.486 (7)
RE2—O12.676 (7)O1—B31.361 (12)
RE2—O72.395 (6)O2—B21.360 (13)
RE2—O5vii2.346 (7)O3—B11.352 (17)
RE2—O6vii2.533 (7)O4—B11.356 (16)
RE2—O4v2.399 (7)O5—B11.358 (17)
RE2—O1viii2.766 (7)O6—B31.36 (2)
RE2—O5i2.510 (7)O7—B21.36 (3)
RE3—O3i2.390 (6)
O1ii—RE1—O4vi79.6 (2)O1x—RE3—O2xi110.7 (2)
O1ii—RE1—O2i85.1 (2)O1x—RE3—O3i74.8 (2)
O1ii—RE1—O3i137.6 (2)O2xi—RE3—O3i115.9 (2)
O2iii—RE1—O4iv147.2 (2)O1ix—RE3—O7140.1 (2)
O2iii—RE1—O5v127.0 (2)O2iii—RE3—O7107.6 (3)
O2iii—RE1—O4vi78.7 (2)O1x—RE3—O7140.1 (2)
O2iii—RE1—O2i99.7 (2)O2xi—RE3—O7107.6 (3)
O2iii—RE1—O3i59.6 (2)O3—RE3—O693.11 (19)
O4iv—RE1—O5v71.4 (2)O3—RE3—O778.94 (18)
O4iv—RE1—O4vi72.6 (2)O1ix—RE3—O374.8 (2)
O2i—RE1—O4iv103.9 (2)O2iii—RE3—O3115.9 (2)
O3i—RE1—O4iv146.2 (2)O1x—RE3—O3130.9 (2)
O4vi—RE1—O5v94.1 (2)O2xi—RE3—O359.7 (2)
O2i—RE1—O5v98.9 (2)O3—RE3—O3i154.4 (3)
O3i—RE1—O5v74.8 (2)RE2—O1—B388.8 (8)
O2i—RE1—O4vi164.7 (2)RE2—O1—RE2x92.6 (2)
O3i—RE1—O4vi109.7 (2)RE1xii—O1—B3143.3 (9)
O2i—RE1—O3i81.7 (2)RE3vii—O1—B389.9 (8)
O1ii—RE1—O2iii83.5 (2)RE2x—O1—B380.5 (9)
O1ii—RE1—O4iv76.2 (2)RE3viii—O1—B389.9 (8)
O1ii—RE1—O5v147.3 (2)RE3iv—O2—B288.3 (10)
O1—RE2—O7104.4 (2)RE1iv—O2—B2129.4 (11)
O1—RE2—O5vii85.6 (2)RE3xiii—O2—B288.3 (10)
O1—RE2—O6vii70.7 (3)RE1i—O2—B2120.3 (10)
O5vii—RE2—O7147.3 (3)RE1iv—O2—RE1i106.9 (2)
O6vii—RE2—O771.8 (3)RE3—O3—B1119.4 (8)
O4v—RE2—O7103.5 (3)RE3i—O3—B1119.4 (8)
O1viii—RE2—O774.7 (3)RE1i—O3—B1134.0 (8)
O1—RE2—O4v150.8 (2)RE1iii—O4—B192.4 (7)
O1—RE2—O1viii121.5 (2)RE2xiv—O4—B1114.7 (8)
O1—RE2—O5i72.8 (2)RE1xv—O4—B1131.1 (8)
O5vii—RE2—O5i100.0 (2)RE1iii—O4—RE1xv107.4 (3)
O4v—RE2—O6vii127.4 (3)RE2ix—O5—B1104.8 (7)
O1viii—RE2—O6vii53.1 (3)RE1xiv—O5—B1122.8 (8)
O5i—RE2—O6vii143.1 (3)RE2i—O5—B1101.6 (7)
O1viii—RE2—O4v74.8 (2)RE2ix—O5—RE2i108.2 (3)
O4v—RE2—O5i88.3 (2)RE3—O6—B3155.8 (11)
O1viii—RE2—O5i162.9 (2)RE2ix—O6—B389.9 (7)
O5vii—RE2—O6vii82.8 (2)RE2x—O6—B389.9 (7)
O4v—RE2—O5vii75.7 (2)RE3i—O6—B3155.8 (11)
O1viii—RE2—O5vii73.6 (2)RE2ix—O6—RE2x97.8 (3)
O5i—RE2—O7112.7 (3)RE3—O7—B299.5 (11)
O2xi—RE3—O6150.86 (15)RE2—O7—B2122.7 (4)
O3i—RE3—O693.11 (19)RE2—O7—RE2i105.7 (4)
O1x—RE3—O678.0 (3)RE3i—O7—B299.5 (11)
O6—RE3—O774.0 (3)RE2i—O7—B2122.7 (4)
O1ix—RE3—O678.0 (3)O3—B1—O4123.4 (12)
O2iii—RE3—O6150.86 (15)O3—B1—O5120.6 (12)
O3i—RE3—O778.94 (18)O4—B1—O5115.8 (12)
O1ix—RE3—O2iii110.7 (2)O2—B2—O7116.9 (10)
O1ix—RE3—O1x56.1 (2)O2—B2—O2i123.8 (19)
O1ix—RE3—O2xi84.3 (2)O2i—B2—O7116.9 (10)
O1ix—RE3—O3i130.9 (2)O1—B3—O6121.7 (7)
O1x—RE3—O2iii84.3 (2)O1—B3—O1i116.6 (14)
O2iii—RE3—O2xi57.7 (2)O1i—B3—O6121.7 (7)
O2iii—RE3—O3i59.7 (2)
Symmetry codes: (i) x, y+1/2, z; (ii) x, y, z+1; (iii) x1/2, y+1/2, z+3/2; (iv) x+1/2, y+1/2, z+3/2; (v) x+1, y1/2, z+1; (vi) x+1/2, y1/2, z+1/2; (vii) x+1/2, y+1/2, z+1/2; (viii) x+1/2, y, z+1/2; (ix) x1/2, y+1/2, z+1/2; (x) x1/2, y, z+1/2; (xi) x1/2, y, z+3/2; (xii) x, y, z1; (xiii) x+1/2, y, z+3/2; (xiv) x+1, y+1/2, z+1; (xv) x+1/2, y+1/2, z1/2.
(Ca3Tb2B4O12) top
Crystal data top
B4Ca3O12Tb2b = 15.54541 (8) Å
Mr = 673.32c = 8.60357 (5) Å
Orthorhombic, PnmaV = 960.19 (1) Å3
Hall symbol: -P 2ac 2nZ = 4
a = 7.17921 (4) ÅT = 295 K
Data collection top
ID22
diffractometer, transmission geometry
2θmin = 0.502°, 2θmax = 40.00°, 2θstep = 0.002°
Refinement top
Rp = 5.89Rexp = 2.42
Rwp = 8.33RBragg = 4.70
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzBiso*/BeqOcc. (<1)
Ca10.51968 (15)0.08342 (7)0.82240 (14)1.86 (2)0.5458 (12)
RE10.51968 (15)0.08342 (7)0.82240 (14)1.86 (2)0.4542 (12)
Ca20.6968 (2)0.12680 (8)0.34285 (17)1.86 (2)0.7396 (9)
RE20.6968 (2)0.12680 (8)0.34285 (17)1.86 (2)0.2604 (9)
Ca30.32600 (19)0.250.53300 (16)1.86 (2)0.4291 (15)
RE30.32600 (19)0.250.53300 (16)1.86 (2)0.5709 (15)
B10.338 (3)0.4615 (11)0.452 (2)4.5 (4)
B20.713 (3)0.250.661 (3)4.5 (4)
B30.491 (4)0.250.139 (3)4.5 (4)
O10.5465 (11)0.1765 (4)0.0675 (9)4.49 (10)
O20.7538 (12)0.3270 (4)0.7234 (9)4.49 (10)
O30.3866 (12)0.3987 (5)0.5460 (11)4.49 (10)
O40.2093 (11)0.5194 (5)0.4858 (9)4.49 (10)
O50.4036 (12)0.4540 (5)0.3058 (11)4.49 (10)
O60.3737 (16)0.250.2641 (13)4.49 (10)
O70.6594 (16)0.250.5104 (13)4.49 (10)
Geometric parameters (Å, º) top
RE1—O3i2.578 (9)RE3—O32.355 (8)
RE1—O1ii2.565 (7)RE3—O62.339 (11)
RE1—O2iii2.395 (8)RE3—O72.401 (12)
RE1—O4iv2.670 (8)RE3—O1ix2.466 (8)
RE1—O5v2.360 (8)RE3—O2iii2.469 (8)
RE1—O4vi2.381 (8)RE3—O1x2.466 (8)
RE1—O2i2.343 (8)RE3—O2xi2.469 (8)
RE2—O12.715 (8)O1—B31.358 (16)
RE2—O72.412 (7)O2—B21.344 (13)
RE2—O5vii2.328 (9)O3—B11.315 (19)
RE2—O6vii2.475 (7)O4—B11.32 (2)
RE2—O4v2.327 (8)O5—B11.35 (2)
RE2—O1viii2.738 (8)O6—B31.37 (3)
RE2—O5i2.472 (9)O7—B21.35 (3)
RE3—O3i2.355 (8)
O1ii—RE1—O4vi78.6 (3)O1x—RE3—O2xi110.6 (3)
O1ii—RE1—O2i84.8 (2)O1x—RE3—O3i73.3 (3)
O1ii—RE1—O3i136.5 (2)O2xi—RE3—O3i118.3 (3)
O2iii—RE1—O4iv148.9 (3)O1ix—RE3—O7141.5 (2)
O2iii—RE1—O5v127.2 (3)O2iii—RE3—O7106.1 (3)
O2iii—RE1—O4vi77.9 (3)O1x—RE3—O7141.5 (2)
O2iii—RE1—O2i99.6 (3)O2xi—RE3—O7106.1 (3)
O2iii—RE1—O3i59.4 (3)O3—RE3—O691.1 (2)
O4iv—RE1—O5v70.1 (3)O3—RE3—O779.6 (2)
O4iv—RE1—O4vi74.8 (3)O1ix—RE3—O373.3 (3)
O2i—RE1—O4iv102.4 (3)O2iii—RE3—O3118.3 (3)
O3i—RE1—O4iv145.4 (2)O1x—RE3—O3128.5 (3)
O4vi—RE1—O5v94.6 (3)O2xi—RE3—O361.5 (3)
O2i—RE1—O5v99.8 (3)O3—RE3—O3i158.0 (3)
O3i—RE1—O5v75.4 (3)RE2—O1—B387.8 (11)
O2i—RE1—O4vi163.4 (3)RE2—O1—RE2x92.2 (2)
O3i—RE1—O4vi109.5 (3)RE1xii—O1—B3145.6 (12)
O2i—RE1—O3i82.3 (3)RE3vii—O1—B390.4 (11)
O1ii—RE1—O2iii82.4 (2)RE2x—O1—B380.8 (12)
O1ii—RE1—O4iv78.0 (2)RE3viii—O1—B390.4 (11)
O1ii—RE1—O5v148.0 (3)RE3iv—O2—B287.3 (10)
O1—RE2—O7104.6 (3)RE1iv—O2—B2128.7 (11)
O1—RE2—O5vii85.9 (3)RE3xiii—O2—B287.3 (10)
O1—RE2—O6vii70.1 (3)RE1i—O2—B2121.2 (10)
O5vii—RE2—O7145.9 (3)RE1iv—O2—RE1i106.6 (2)
O6vii—RE2—O770.4 (3)RE3—O3—B1130.6 (10)
O4v—RE2—O7102.9 (3)RE3i—O3—B1130.6 (10)
O1viii—RE2—O773.1 (3)RE1i—O3—B1125.9 (9)
O1—RE2—O4v150.7 (2)RE1iii—O4—B194.9 (9)
O1—RE2—O1viii122.0 (2)RE2xiv—O4—B1115.2 (9)
O1—RE2—O5i72.2 (3)RE1xv—O4—B1129.6 (9)
O5vii—RE2—O5i101.4 (3)RE1iii—O4—RE1xv105.3 (3)
O4v—RE2—O6vii129.9 (3)RE2ix—O5—B1109.7 (10)
O1viii—RE2—O6vii54.3 (3)RE1xiv—O5—B1116.4 (9)
O5i—RE2—O6vii141.5 (3)RE2i—O5—B1102.8 (10)
O1viii—RE2—O4v76.0 (2)RE2ix—O5—RE2i109.9 (3)
O4v—RE2—O5i87.9 (3)RE3—O6—B3150.4 (14)
O1viii—RE2—O5i163.9 (2)RE2ix—O6—B391.3 (8)
O5vii—RE2—O6vii83.5 (3)RE2x—O6—B391.3 (8)
O4v—RE2—O5vii77.1 (3)RE3i—O6—B3150.4 (14)
O1viii—RE2—O5vii73.9 (3)RE2ix—O6—RE2x101.4 (4)
O5i—RE2—O7112.7 (3)RE3—O7—B2101.9 (11)
O2xi—RE3—O6150.53 (16)RE2—O7—B2122.8 (4)
O3i—RE3—O691.1 (2)RE2—O7—RE2i105.1 (4)
O1x—RE3—O676.8 (3)RE3i—O7—B2101.9 (11)
O6—RE3—O776.9 (4)RE2i—O7—B2122.8 (4)
O1ix—RE3—O676.8 (3)O3—B1—O4123.8 (15)
O2iii—RE3—O6150.53 (16)O3—B1—O5114.6 (14)
O3i—RE3—O779.6 (2)O4—B1—O5120.5 (14)
O1ix—RE3—O2iii110.6 (3)O2—B2—O7116.4 (11)
O1ix—RE3—O1x55.2 (2)O2—B2—O2i125.9 (19)
O1ix—RE3—O2xi84.4 (3)O2i—B2—O7116.4 (11)
O1ix—RE3—O3i128.5 (3)O1—B3—O6122.5 (10)
O1x—RE3—O2iii84.4 (3)O1—B3—O1i114.6 (19)
O2iii—RE3—O2xi58.0 (2)O1i—B3—O6122.5 (10)
O2iii—RE3—O3i61.5 (3)
Symmetry codes: (i) x, y+1/2, z; (ii) x, y, z+1; (iii) x1/2, y+1/2, z+3/2; (iv) x+1/2, y+1/2, z+3/2; (v) x+1, y1/2, z+1; (vi) x+1/2, y1/2, z+1/2; (vii) x+1/2, y+1/2, z+1/2; (viii) x+1/2, y, z+1/2; (ix) x1/2, y+1/2, z+1/2; (x) x1/2, y, z+1/2; (xi) x1/2, y, z+3/2; (xii) x, y, z1; (xiii) x+1/2, y, z+3/2; (xiv) x+1, y+1/2, z+1; (xv) x+1/2, y+1/2, z1/2.
(Ca3Dy2B4O12) top
Crystal data top
B4Ca3O12Dy2b = 15.4898 (3) Å
Mr = 680.47c = 8.58047 (16) Å
Orthorhombic, PnmaV = 951.56 (3) Å3
Hall symbol: -P 2ac 2nZ = 4
a = 7.15939 (13) ÅT = 297 K
Data collection top
PANalytical X'Pert Pro MPD
diffractometer
2θmin = 0.502°, 2θmax = 40.00°
Refinement top
Rp = 1.99Rexp = 1.39
Rwp = 2.94RBragg = 12.3
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/UeqOcc. (<1)
Ca10.5163 (5)0.0824 (2)0.8242 (4)0.0064 (11)0.558 (3)
RE10.5163 (5)0.0824 (2)0.8242 (4)0.0064 (11)0.442 (3)
Ca20.6993 (6)0.1286 (3)0.3400 (5)0.0064 (11)0.766 (4)
RE20.6993 (6)0.1286 (3)0.3400 (5)0.0064 (11)0.234 (4)
Ca30.3272 (5)0.250000.5348 (4)0.0064 (11)0.352 (5)
RE30.3272 (5)0.250000.5348 (4)0.0064 (11)0.648 (5)
B10.285 (2)0.4510 (9)0.4442 (11)0.05699
B20.798 (2)0.250000.6659 (17)0.05699
B30.486 (7)0.250000.140 (5)0.05699
O10.561 (2)0.1762 (7)0.077 (2)0.037 (3)
O20.752 (3)0.3267 (7)0.7367 (17)0.037 (3)
O30.360 (2)0.4141 (11)0.5751 (15)0.037 (3)
O40.194 (2)0.5242 (7)0.489 (2)0.037 (3)
O50.389 (2)0.4698 (11)0.3136 (15)0.037 (3)
O60.359 (3)0.250000.259 (2)0.037 (3)
O70.671 (3)0.250000.546 (2)0.037 (3)
Geometric parameters (Å, º) top
RE1—O2i2.322 (18)RE3—O62.377 (18)
RE1—O3i2.413 (14)RE3—O72.46 (2)
RE1—O1ii2.630 (16)RE3—O1ix2.421 (14)
RE1—O2iii2.416 (19)RE3—O2iii2.355 (14)
RE1—O3iv2.609 (15)RE3—B2iii2.577 (15)
RE1—O4iv2.630 (15)RE3—O1x2.421 (14)
RE1—O5v2.214 (16)RE3—O2xi2.355 (14)
RE1—O4vi2.254 (15)RE3—O3i2.576 (17)
RE2—O5i2.704 (16)O1—B31.37 (3)
RE2—O12.572 (17)O2—B21.374 (14)
RE2—O72.589 (13)O3—B11.370 (18)
RE2—O5vii2.430 (16)O4—B11.363 (18)
RE2—O6vii2.359 (13)O5—B11.377 (18)
RE2—O4v2.313 (15)O6—B31.37 (5)
RE2—O1viii2.785 (15)O7—B21.37 (2)
RE3—O32.576 (17)
O2i—RE1—O3i92.1 (6)O3—RE3—B2iii82.7 (3)
O2iii—RE1—O2i98.4 (6)O1x—RE3—O3126.2 (4)
O2iii—RE1—O3i55.4 (5)O2xi—RE3—O353.9 (4)
O3iv—RE1—O4iv49.8 (5)O3—RE3—O3i161.3 (5)
O3iv—RE1—O5v84.5 (5)O6—RE3—O786.7 (7)
O1ii—RE1—O2iii87.2 (5)O1ix—RE3—O671.4 (6)
O1ii—RE1—O3iv66.5 (5)O2iii—RE3—O6148.3 (3)
O1ii—RE1—O4iv77.6 (4)O6—RE3—B2iii179.2 (6)
O1ii—RE1—O5v147.0 (5)O1x—RE3—O671.4 (6)
O1ii—RE1—O4vi77.6 (5)O2xi—RE3—O6148.3 (3)
O1ii—RE1—O2i81.0 (5)O3i—RE3—O697.2 (3)
O1ii—RE1—O3i140.8 (5)O1ix—RE3—O7143.3 (4)
O2iii—RE1—O3iv143.0 (5)O2iii—RE3—O7101.3 (6)
O2iii—RE1—O4iv151.3 (5)O7—RE3—B2iii92.4 (5)
O2iii—RE1—O5v125.7 (5)O1x—RE3—O7143.3 (4)
O2iii—RE1—O4vi81.1 (5)O2xi—RE3—O7101.3 (6)
O3i—RE1—O4vi104.8 (6)O3i—RE3—O784.5 (3)
O4iv—RE1—O4vi71.9 (5)O1ix—RE3—O2iii112.8 (6)
O2i—RE1—O4iv103.1 (5)RE2—O1—B392.5 (19)
O3i—RE1—O4iv141.1 (5)RE2—O1—RE2x93.3 (5)
O3iv—RE1—O4vi115.5 (5)RE1xii—O1—B3137 (2)
O2i—RE1—O3iv53.8 (5)RE3vii—O1—B394.1 (18)
O3iv—RE1—O3i136.9 (5)RE2x—O1—B375.9 (19)
O4iv—RE1—O5v71.5 (5)RE3viii—O1—B394.1 (18)
O4vi—RE1—O5v103.0 (5)RE3iv—O2—B282.9 (8)
O2i—RE1—O5v94.7 (5)RE1iv—O2—B2102.7 (12)
O3i—RE1—O5v71.7 (5)RE3xiii—O2—B282.9 (8)
O2i—RE1—O4vi158.6 (5)RE1i—O2—B2147.3 (14)
O1—RE2—O6vii69.0 (5)RE1iv—O2—RE1i106.6 (4)
O1—RE2—O4v152.1 (5)RE3—O3—B1105.4 (10)
O1—RE2—O5vii85.4 (5)RE1iii—O3—B183.9 (9)
O1—RE2—O7111.1 (5)RE3i—O3—B1105.4 (10)
O4v—RE2—O6vii128.7 (6)RE1i—O3—B1154.0 (12)
O1viii—RE2—O6vii55.3 (6)RE1iii—O3—RE1i98.3 (5)
O5i—RE2—O6vii144.8 (6)RE1iii—O4—B183.2 (8)
O1viii—RE2—O4v73.5 (4)RE2xiv—O4—B1127.1 (11)
O1—RE2—O1viii120.4 (5)RE1xv—O4—B1118.4 (11)
O1—RE2—O5i76.8 (4)RE1iii—O4—RE1xv108.1 (6)
O5vii—RE2—O7150.4 (6)RE2ix—O5—B190.4 (9)
O6vii—RE2—O772.8 (5)RE1xiv—O5—B1140.1 (12)
O4v—RE2—O795.8 (5)RE2i—O5—B1104.9 (10)
O1viii—RE2—O772.9 (6)RE2ix—O5—RE2i98.7 (6)
O5i—RE2—O7113.7 (6)RE3—O6—B3144 (2)
O5vii—RE2—O6vii91.9 (6)RE2ix—O6—B393.1 (13)
O4v—RE2—O5vii73.8 (5)RE2x—O6—B393.1 (13)
O1viii—RE2—O5vii77.6 (5)RE3i—O6—B3144 (2)
O5vii—RE2—O5i93.5 (5)RE2ix—O6—RE2x105.7 (8)
O4v—RE2—O5i86.0 (5)RE3—O7—B2133.7 (13)
O1viii—RE2—O5i159.2 (5)RE2—O7—B2117.4 (8)
O3i—RE3—B2iii82.7 (3)RE2—O7—RE2i93.2 (6)
O2xi—RE3—O3i114.0 (4)RE3i—O7—B2133.7 (13)
O1x—RE3—O2xi112.8 (6)RE2i—O7—B2117.4 (8)
O1x—RE3—O3i70.1 (4)O3—B1—O4107.7 (12)
O1ix—RE3—B2iii109.3 (5)O3—B1—O5122.9 (13)
O1ix—RE3—O1x56.4 (4)O4—B1—O5108.2 (13)
O1ix—RE3—O2xi84.9 (6)O2—B2—O799.9 (11)
O1ix—RE3—O3i126.2 (4)RE3iv—B2—O265.1 (8)
O2iii—RE3—B2iii32.0 (3)RE3xiii—B2—O265.1 (8)
O1x—RE3—O2iii84.9 (6)O2—B2—O2i119.6 (14)
O2iii—RE3—O2xi60.6 (4)RE3iv—B2—O7143.2 (12)
O2iii—RE3—O3i53.9 (4)RE3xiii—B2—O7143.2 (12)
O1x—RE3—B2iii109.3 (5)O2i—B2—O799.9 (11)
O2xi—RE3—B2iii32.0 (3)RE3iv—B2—O2i65.1 (8)
O3—RE3—O697.2 (3)RE3xiii—B2—O2i65.1 (8)
O3—RE3—O784.5 (3)O1—B3—O6123.6 (17)
O1ix—RE3—O370.1 (4)O1—B3—O1i113 (3)
O2iii—RE3—O3114.0 (4)O1i—B3—O6123.6 (17)
Symmetry codes: (i) x, y+1/2, z; (ii) x, y, z+1; (iii) x1/2, y+1/2, z+3/2; (iv) x+1/2, y+1/2, z+3/2; (v) x+1, y1/2, z+1; (vi) x+1/2, y1/2, z+1/2; (vii) x+1/2, y+1/2, z+1/2; (viii) x+1/2, y, z+1/2; (ix) x1/2, y+1/2, z+1/2; (x) x1/2, y, z+1/2; (xi) x1/2, y, z+3/2; (xii) x, y, z1; (xiii) x+1/2, y, z+3/2; (xiv) x+1, y+1/2, z+1; (xv) x+1/2, y+1/2, z1/2.
(Ca3Ho2B4O12) top
Crystal data top
B4Ca3O12Ho2b = 15.48509 (10) Å
Mr = 685.33c = 8.56345 (5) Å
Orthorhombic, PnmaV = 948.57 (1) Å3
Hall symbol: -P 2ac 2nZ = 4
a = 7.15331 (4) ÅT = 295 K
Data collection top
ID22
diffractometer, transmission geometry
2θmin = 0.502°, 2θmax = 40.00°, 2θstep = 0.002°
Refinement top
Rp = 6.35Rexp = 2.58
Rwp = 8.97RBragg = 4.34
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzBiso*/BeqOcc. (<1)
Ca10.51938 (17)0.08373 (8)0.82184 (15)1.49 (2)0.5724 (13)
RE10.51938 (17)0.08373 (8)0.82184 (15)1.49 (2)0.4276 (13)
Ca20.6976 (2)0.12756 (9)0.34002 (19)1.49 (2)0.7495 (10)
RE20.6976 (2)0.12756 (9)0.34002 (19)1.49 (2)0.2505 (10)
Ca30.32636 (19)0.250.53217 (16)1.49 (2)0.3563 (17)
RE30.32636 (19)0.250.53217 (16)1.49 (2)0.6438 (17)
B10.334 (3)0.4564 (12)0.452 (2)4.3 (4)
B20.715 (4)0.250.659 (3)4.3 (4)
B30.488 (4)0.250.139 (3)4.3 (4)
O10.5513 (12)0.1769 (5)0.0667 (11)4.52 (12)
O20.7520 (13)0.3281 (5)0.7240 (10)4.52 (12)
O30.3887 (14)0.4038 (6)0.5675 (12)4.52 (12)
O40.2049 (13)0.5150 (6)0.4932 (11)4.52 (12)
O50.3988 (13)0.4599 (6)0.3032 (12)4.52 (12)
O60.3717 (18)0.250.2646 (16)4.52 (12)
O70.6591 (19)0.250.5073 (15)4.52 (12)
Geometric parameters (Å, º) top
RE1—O3i2.378 (10)RE3—O3i2.442 (9)
RE1—O1ii2.556 (9)RE3—O32.442 (9)
RE1—O2iii2.383 (9)RE3—O62.314 (14)
RE1—O4iv2.571 (9)RE3—O72.390 (14)
RE1—O5v2.273 (10)RE3—O1ix2.423 (9)
RE1—O4vi2.421 (9)RE3—O2iii2.471 (8)
RE1—O2i2.310 (9)RE3—O1x2.423 (9)
RE2—O12.675 (9)O1—B31.367 (17)
RE2—O72.392 (8)O2—B21.357 (14)
RE2—O5vii2.326 (10)O3—B11.34 (2)
RE2—O6vii2.439 (8)O4—B11.34 (2)
RE2—O4v2.359 (9)O5—B11.36 (2)
RE2—O5i2.550 (9)O6—B31.36 (3)
RE3—O2viii2.471 (8)O7—B21.36 (3)
O1ii—RE1—O4vi79.1 (3)O1ix—RE3—O3i130.3 (3)
O1ii—RE1—O2i84.2 (3)O1x—RE3—O2iii83.8 (3)
O1ii—RE1—O3i137.8 (3)O2iii—RE3—O2viii58.6 (3)
O2iii—RE1—O4iv149.0 (3)O2iii—RE3—O3i57.1 (3)
O2iii—RE1—O5v127.8 (3)O1x—RE3—O2viii110.4 (3)
O2iii—RE1—O4vi79.6 (3)O1x—RE3—O3i74.7 (3)
O2iii—RE1—O2i100.4 (3)O2viii—RE3—O3i114.3 (3)
O2iii—RE1—O3i59.1 (3)O1ix—RE3—O7141.1 (3)
O4iv—RE1—O5v69.9 (3)O2iii—RE3—O7106.8 (3)
O4iv—RE1—O4vi73.0 (3)O1x—RE3—O7141.1 (3)
O2i—RE1—O4iv101.7 (3)O2viii—RE3—O7106.8 (3)
O3i—RE1—O4iv144.7 (3)O3—RE3—O695.6 (3)
O4vi—RE1—O5v94.9 (3)RE2—O1—B388.3 (11)
O2i—RE1—O5v98.2 (3)RE1xi—O1—B3144.0 (12)
O3i—RE1—O5v74.8 (3)RE3vii—O1—B392.3 (11)
O2i—RE1—O4vi163.2 (3)RE3xii—O1—B392.3 (11)
O3i—RE1—O4vi109.3 (3)RE3iv—O2—B287.3 (11)
O2i—RE1—O3i84.4 (3)RE1iv—O2—B2126.8 (13)
O1ii—RE1—O2iii83.3 (3)RE3xiii—O2—B287.3 (11)
O1ii—RE1—O4iv77.5 (3)RE1i—O2—B2122.3 (13)
O1ii—RE1—O5v147.1 (3)RE1iv—O2—RE1i107.4 (3)
O1—RE2—O7104.6 (3)RE3—O3—B1116.6 (10)
O1—RE2—O5vii87.0 (3)RE3i—O3—B1116.6 (10)
O1—RE2—O6vii69.9 (4)RE1i—O3—B1137.9 (10)
O6vii—RE2—O770.3 (4)RE1iii—O4—B196.6 (9)
O4v—RE2—O7104.9 (3)RE2xiv—O4—B1117.1 (10)
O5i—RE2—O7113.5 (4)RE1xv—O4—B1126.4 (9)
O5vii—RE2—O6vii86.7 (3)RE1iii—O4—RE1xv107.0 (3)
O1—RE2—O4v148.9 (3)RE2ix—O5—B1105.1 (10)
O1—RE2—O5i73.5 (3)RE1xiv—O5—B1124.3 (10)
O5vii—RE2—O7148.1 (4)RE2i—O5—B198.6 (10)
O4v—RE2—O5i86.0 (3)RE2ix—O5—RE2i105.9 (4)
O5i—RE2—O6vii142.7 (4)RE3—O6—B3150.3 (14)
O4v—RE2—O6vii130.2 (4)RE2ix—O6—B391.3 (9)
O4v—RE2—O5vii72.9 (3)RE2x—O6—B391.3 (9)
O5vii—RE2—O5i98.3 (3)RE3i—O6—B3150.3 (14)
O1ix—RE3—O374.7 (3)RE2ix—O6—RE2x102.0 (5)
O2iii—RE3—O3114.3 (3)RE3—O7—B2102.0 (14)
O1x—RE3—O3130.3 (3)RE2—O7—B2122.6 (5)
O2viii—RE3—O357.1 (3)RE2—O7—RE2i104.9 (5)
O2iii—RE3—O6150.1 (2)RE3i—O7—B2102.0 (14)
O1x—RE3—O676.6 (4)RE2i—O7—B2122.6 (5)
O2viii—RE3—O6150.1 (2)O3—B1—O4114.7 (14)
O3i—RE3—O695.6 (3)O3—B1—O5128.2 (16)
O3—RE3—O3i154.5 (3)O4—B1—O5117.1 (14)
O6—RE3—O776.8 (4)O2—B2—O7116.7 (11)
O1ix—RE3—O676.6 (4)O2—B2—O2i126 (2)
O3—RE3—O780.2 (2)O2i—B2—O7116.7 (11)
O3i—RE3—O780.2 (2)O1—B3—O6124.1 (10)
O1ix—RE3—O2iii110.4 (3)O1—B3—O1i111.8 (19)
O1ix—RE3—O1x55.7 (3)O1i—B3—O6124.1 (10)
O1ix—RE3—O2viii83.8 (3)
Symmetry codes: (i) x, y+1/2, z; (ii) x, y, z+1; (iii) x1/2, y+1/2, z+3/2; (iv) x+1/2, y+1/2, z+3/2; (v) x+1, y1/2, z+1; (vi) x+1/2, y1/2, z+1/2; (vii) x+1/2, y+1/2, z+1/2; (viii) x1/2, y, z+3/2; (ix) x1/2, y+1/2, z+1/2; (x) x1/2, y, z+1/2; (xi) x, y, z1; (xii) x+1/2, y, z+1/2; (xiii) x+1/2, y, z+3/2; (xiv) x+1, y+1/2, z+1; (xv) x+1/2, y+1/2, z1/2.
(Ca3Er2B4O12) top
Crystal data top
B4Ca3O12Er2b = 15.44654 (7) Å
Mr = 689.99c = 8.54888 (4) Å
Orthorhombic, PnmaV = 944.29 (1) Å3
Hall symbol: -P 2ac 2nZ = 4
a = 7.15099 (3) ÅT = 295 K
Data collection top
ID22
diffractometer, transmission geometry
2θmin = 0.502°, 2θmax = 40.00°, 2θstep = 0.002°
Refinement top
Rp = 6.58Rexp = 3.06
Rwp = 9.35RBragg = 4.89
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzBiso*/BeqOcc. (<1)
Ca10.51966 (16)0.08393 (7)0.82187 (14)1.68 (2)0.5682 (12)
RE10.51966 (16)0.08393 (7)0.82187 (14)1.68 (2)0.4318 (12)
Ca20.6979 (2)0.12683 (9)0.34039 (18)1.68 (2)0.7566 (9)
RE20.6979 (2)0.12683 (9)0.34039 (18)1.68 (2)0.2434 (9)
Ca30.32539 (18)0.250.53166 (15)1.68 (2)0.3504 (16)
RE30.32539 (18)0.250.53166 (15)1.68 (2)0.6496 (16)
B10.334 (3)0.4588 (12)0.454 (2)4.5 (4)
B20.713 (4)0.250.660 (3)4.5 (4)
B30.488 (4)0.250.135 (3)4.5 (4)
O10.5490 (12)0.1745 (5)0.0701 (10)4.47 (11)
O20.7547 (13)0.3266 (5)0.7242 (10)4.47 (11)
O30.3960 (13)0.4005 (5)0.5545 (11)4.47 (11)
O40.2037 (12)0.5155 (5)0.4890 (10)4.47 (11)
O50.3955 (12)0.4558 (6)0.3070 (12)4.47 (11)
O60.3779 (17)0.250.2641 (15)4.47 (11)
O70.6617 (17)0.250.5078 (14)4.47 (11)
Geometric parameters (Å, º) top
RE1—O3i2.463 (9)RE3—O32.387 (8)
RE1—O1ii2.550 (8)RE3—O62.318 (13)
RE1—O2iii2.378 (9)RE3—O72.414 (12)
RE1—O4iv2.589 (8)RE3—O1ix2.454 (8)
RE1—O5v2.345 (10)RE3—O2iii2.452 (8)
RE1—O4vi2.390 (8)RE3—O1x2.454 (8)
RE1—O2i2.331 (9)RE3—O2xi2.452 (8)
RE2—O12.649 (9)O1—B31.363 (16)
RE2—O72.395 (7)O2—B21.338 (14)
RE2—O5vii2.283 (9)O3—B11.32 (2)
RE2—O6vii2.465 (8)O4—B11.31 (2)
RE2—O4v2.362 (8)O5—B11.33 (2)
RE2—O1viii2.726 (9)O6—B31.36 (3)
RE2—O5i2.527 (9)O7—B21.35 (3)
RE3—O3i2.387 (8)
O1ii—RE1—O4vi78.5 (3)O1x—RE3—O2xi111.4 (3)
O1ii—RE1—O2i85.0 (3)O1x—RE3—O3i74.7 (3)
O1ii—RE1—O3i138.4 (3)O2xi—RE3—O3i116.4 (3)
O2iii—RE1—O4iv148.6 (3)O1ix—RE3—O7140.6 (3)
O2iii—RE1—O5v128.2 (3)O2iii—RE3—O7106.1 (3)
O2iii—RE1—O4vi79.8 (3)O1x—RE3—O7140.6 (3)
O2iii—RE1—O2i99.8 (3)O2xi—RE3—O7106.1 (3)
O2iii—RE1—O3i60.2 (3)O3—RE3—O692.7 (2)
O4iv—RE1—O5v70.2 (3)O3—RE3—O778.2 (2)
O4iv—RE1—O4vi72.8 (3)O1ix—RE3—O374.7 (3)
O2i—RE1—O4iv102.1 (3)O2iii—RE3—O3116.4 (3)
O3i—RE1—O4iv145.1 (3)O1x—RE3—O3131.5 (3)
O4vi—RE1—O5v94.6 (3)O2xi—RE3—O360.3 (3)
O2i—RE1—O5v98.4 (3)O3—RE3—O3i153.8 (3)
O3i—RE1—O5v74.9 (3)RE2—O1—B390.7 (11)
O2i—RE1—O4vi163.4 (3)RE2—O1—RE2x92.9 (3)
O3i—RE1—O4vi111.0 (3)RE1xii—O1—B3141.4 (12)
O2i—RE1—O3i82.5 (3)RE3vii—O1—B389.7 (11)
O1ii—RE1—O2iii83.4 (3)RE2x—O1—B379.8 (11)
O1ii—RE1—O4iv76.4 (3)RE3viii—O1—B389.7 (11)
O1ii—RE1—O5v146.4 (3)RE3iv—O2—B288.2 (11)
O1—RE2—O7104.9 (3)RE1iv—O2—B2128.6 (13)
O1—RE2—O5vii85.6 (3)RE3xiii—O2—B288.2 (11)
O1—RE2—O6vii71.3 (3)RE1i—O2—B2120.7 (13)
O5vii—RE2—O7147.2 (4)RE1iv—O2—RE1i106.8 (3)
O6vii—RE2—O770.1 (3)RE3—O3—B1122.7 (10)
O4v—RE2—O7104.0 (3)RE3i—O3—B1122.7 (10)
O1viii—RE2—O773.6 (3)RE1i—O3—B1131.1 (9)
O1—RE2—O4v149.4 (3)RE1iii—O4—B196.2 (9)
O1—RE2—O1viii122.7 (3)RE2xiv—O4—B1114.5 (10)
O1—RE2—O5i72.4 (3)RE1xv—O4—B1129.3 (9)
O5vii—RE2—O5i100.7 (3)RE1iii—O4—RE1xv107.2 (3)
O4v—RE2—O6vii129.1 (3)RE2ix—O5—B1109.6 (10)
O1viii—RE2—O6vii54.0 (3)RE1xiv—O5—B1120.0 (10)
O5i—RE2—O6vii142.7 (4)RE2i—O5—B1101.2 (10)
O1viii—RE2—O4v75.5 (3)RE2ix—O5—RE2i108.0 (4)
O4v—RE2—O5i87.5 (3)RE3—O6—B3153.8 (14)
O1viii—RE2—O5i163.0 (3)RE2ix—O6—B390.5 (9)
O5vii—RE2—O6vii84.7 (3)RE2x—O6—B390.5 (9)
O4v—RE2—O5vii75.5 (3)RE3i—O6—B3153.8 (14)
O1viii—RE2—O5vii74.7 (3)RE2ix—O6—RE2x101.1 (4)
O5i—RE2—O7112.1 (4)RE3—O7—B2100.9 (14)
O2xi—RE3—O6150.86 (19)RE2—O7—B2123.1 (5)
O3i—RE3—O692.7 (2)RE2—O7—RE2i105.2 (5)
O1x—RE3—O677.3 (3)RE3i—O7—B2100.9 (14)
O6—RE3—O775.8 (4)RE2i—O7—B2123.1 (5)
O1ix—RE3—O677.3 (3)O3—B1—O4123.0 (15)
O2iii—RE3—O6150.86 (19)O3—B1—O5118.6 (16)
O3i—RE3—O778.2 (2)O4—B1—O5118.2 (15)
O1ix—RE3—O2iii111.4 (3)O2—B2—O7117.1 (11)
O1ix—RE3—O1x56.7 (3)O2—B2—O2i124 (2)
O1ix—RE3—O2xi84.6 (3)O2i—B2—O7117.1 (11)
O1ix—RE3—O3i131.5 (3)O1—B3—O6121.1 (10)
O1x—RE3—O2iii84.6 (3)O1—B3—O1i118 (2)
O2iii—RE3—O2xi57.7 (3)O1i—B3—O6121.1 (10)
O2iii—RE3—O3i60.3 (3)
Symmetry codes: (i) x, y+1/2, z; (ii) x, y, z+1; (iii) x1/2, y+1/2, z+3/2; (iv) x+1/2, y+1/2, z+3/2; (v) x+1, y1/2, z+1; (vi) x+1/2, y1/2, z+1/2; (vii) x+1/2, y+1/2, z+1/2; (viii) x+1/2, y, z+1/2; (ix) x1/2, y+1/2, z+1/2; (x) x1/2, y, z+1/2; (xi) x1/2, y, z+3/2; (xii) x, y, z1; (xiii) x+1/2, y, z+3/2; (xiv) x+1, y+1/2, z+1; (xv) x+1/2, y+1/2, z1/2.
(Ca3Y2B4O12) top
Crystal data top
B4Ca3O12Y2b = 15.47341 (4) Å
Mr = 533.28c = 8.559253 (19) Å
Orthorhombic, PnmaV = 947.51 (1) Å3
Hall symbol: -P 2ac 2nZ = 4
a = 7.154177 (16) ÅT = 295 K
Data collection top
ID22
diffractometer, transmission geometry
2θmin = 0.502°, 2θmax = 40.00°, 2θstep = 0.002°
Refinement top
Rp = 8.89Rexp = 3.58
Rwp = 12.81RBragg = 8.80
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzBiso*/BeqOcc. (<1)
Ca10.52125 (19)0.08358 (9)0.82098 (17)1.37 (2)0.570 (3)
RE10.52125 (19)0.08358 (9)0.82098 (17)1.37 (2)0.430 (3)
Ca20.6996 (2)0.12647 (10)0.3425 (2)1.37 (2)0.772 (2)
RE20.6996 (2)0.12647 (10)0.3425 (2)1.37 (2)0.228 (2)
Ca30.3255 (2)0.250.53121 (19)1.37 (2)0.317 (3)
RE30.3255 (2)0.250.53121 (19)1.37 (2)0.683 (3)
B10.325 (2)0.4561 (11)0.452 (2)6.1 (4)
B20.670 (3)0.250.661 (3)6.1 (4)
B30.488 (4)0.250.139 (3)6.1 (4)
O10.5533 (10)0.1758 (5)0.0683 (9)4.72 (9)
O20.7612 (11)0.3221 (5)0.7213 (9)4.72 (9)
O30.3961 (11)0.4015 (5)0.5568 (10)4.72 (9)
O40.2037 (10)0.5176 (5)0.4864 (9)4.72 (9)
O50.4017 (10)0.4530 (5)0.3082 (10)4.72 (9)
O60.3746 (14)0.250.2665 (13)4.72 (9)
O70.6539 (14)0.250.5034 (13)4.72 (9)
Geometric parameters (Å, º) top
RE1—O3i2.443 (9)RE3—O32.408 (8)
RE1—O1ii2.563 (8)RE3—O62.293 (11)
RE1—O2iii2.392 (8)RE3—O72.362 (10)
RE1—O4iv2.622 (8)RE3—O1ix2.416 (7)
RE1—O5v2.368 (8)RE3—O2iii2.438 (8)
RE1—O4vi2.374 (8)RE3—O1x2.416 (7)
RE1—O2i2.409 (8)RE3—O2xi2.438 (8)
RE2—O12.681 (8)O1—B31.379 (17)
RE2—O72.379 (7)O2—B21.392 (16)
RE2—O5vii2.295 (8)O3—B11.333 (19)
RE2—O6vii2.468 (7)O4—B11.321 (18)
RE2—O4v2.337 (8)O5—B11.349 (19)
RE2—O1viii2.751 (7)O6—B31.36 (3)
RE2—O5i2.478 (7)O7—B21.35 (3)
RE3—O3i2.408 (8)
O1ii—RE1—O4vi78.9 (3)O1x—RE3—O2xi111.8 (3)
O1ii—RE1—O2i83.8 (3)O1x—RE3—O3i74.8 (3)
O1ii—RE1—O3i138.1 (3)O2xi—RE3—O3i114.0 (3)
O2iii—RE1—O4iv147.9 (3)O1ix—RE3—O7140.0 (3)
O2iii—RE1—O5v129.1 (3)O2iii—RE3—O7106.0 (3)
O2iii—RE1—O4vi79.9 (3)O1x—RE3—O7140.0 (3)
O2iii—RE1—O2i97.5 (3)O2xi—RE3—O7106.0 (3)
O2iii—RE1—O3i61.1 (3)O3—RE3—O693.3 (2)
O4iv—RE1—O5v70.6 (3)O3—RE3—O778.49 (19)
O4iv—RE1—O4vi72.9 (2)O1ix—RE3—O374.8 (3)
O2i—RE1—O4iv103.3 (2)O2iii—RE3—O3114.0 (3)
O3i—RE1—O4iv145.2 (3)O1x—RE3—O3131.6 (3)
O4vi—RE1—O5v94.0 (3)O2xi—RE3—O361.0 (3)
O2i—RE1—O5v100.7 (3)O3—RE3—O3i153.6 (3)
O3i—RE1—O5v74.6 (3)RE2—O1—B389.2 (11)
O2i—RE1—O4vi162.7 (3)RE2—O1—RE2x92.1 (2)
O3i—RE1—O4vi110.1 (3)RE1xii—O1—B3142.7 (12)
O2i—RE1—O3i82.9 (3)RE3vii—O1—B391.8 (11)
O1ii—RE1—O2iii81.7 (3)RE2x—O1—B378.3 (11)
O1ii—RE1—O4iv76.6 (2)RE3viii—O1—B391.8 (11)
O1ii—RE1—O5v147.1 (3)RE3iv—O2—B292.5 (10)
O1—RE2—O7103.0 (3)RE1iv—O2—B2142.9 (11)
O1—RE2—O5vii84.6 (3)RE3xiii—O2—B292.5 (10)
O1—RE2—O6vii69.3 (3)RE1i—O2—B2106.4 (9)
O5vii—RE2—O7147.4 (3)RE1iv—O2—RE1i103.8 (3)
O6vii—RE2—O770.5 (3)RE3—O3—B1118.4 (9)
O4v—RE2—O7104.9 (3)RE3i—O3—B1118.4 (9)
O1viii—RE2—O775.1 (3)RE1i—O3—B1134.7 (9)
O1—RE2—O4v150.4 (3)RE1iii—O4—B192.1 (8)
O1—RE2—O1viii121.5 (2)RE2xiv—O4—B1117.7 (8)
O1—RE2—O5i72.7 (3)RE1xv—O4—B1128.5 (9)
O5vii—RE2—O5i102.1 (3)RE1iii—O4—RE1xv107.1 (3)
O4v—RE2—O6vii130.2 (3)RE2ix—O5—B1106.0 (8)
O1viii—RE2—O6vii54.8 (3)RE1xiv—O5—B1119.4 (9)
O5i—RE2—O6vii140.9 (3)RE2i—O5—B1105.0 (8)
O1viii—RE2—O4v75.8 (2)RE2ix—O5—RE2i110.0 (3)
O4v—RE2—O5i88.4 (3)RE3—O6—B3152.2 (13)
O1viii—RE2—O5i164.1 (3)RE2ix—O6—B390.0 (8)
O5vii—RE2—O6vii83.3 (3)RE2x—O6—B390.0 (8)
O4v—RE2—O5vii77.3 (3)RE3i—O6—B3152.2 (13)
O1viii—RE2—O5vii74.1 (3)RE2ix—O6—RE2x101.5 (4)
O5i—RE2—O7110.4 (3)RE3—O7—B289.1 (10)
O2xi—RE3—O6152.57 (18)RE2—O7—B2124.4 (3)
O3i—RE3—O693.3 (2)RE2—O7—RE2i107.0 (4)
O1x—RE3—O677.0 (3)RE3i—O7—B289.1 (10)
O6—RE3—O775.4 (4)RE2i—O7—B2124.4 (3)
O1ix—RE3—O677.0 (3)O3—B1—O4123.9 (14)
O2iii—RE3—O6152.57 (18)O3—B1—O5115.9 (12)
O3i—RE3—O778.49 (19)O4—B1—O5119.8 (13)
O1ix—RE3—O2iii111.8 (3)O2—B2—O7114.2 (12)
O1ix—RE3—O1x56.8 (3)O2—B2—O2i106.6 (16)
O1ix—RE3—O2xi86.4 (3)O2i—B2—O7114.2 (12)
O1ix—RE3—O3i131.6 (3)O1—B3—O6123.7 (10)
O1x—RE3—O2iii86.4 (3)O1—B3—O1i112.7 (19)
O2iii—RE3—O2xi54.5 (3)O1i—B3—O6123.7 (10)
O2iii—RE3—O3i61.0 (3)
Symmetry codes: (i) x, y+1/2, z; (ii) x, y, z+1; (iii) x1/2, y+1/2, z+3/2; (iv) x+1/2, y+1/2, z+3/2; (v) x+1, y1/2, z+1; (vi) x+1/2, y1/2, z+1/2; (vii) x+1/2, y+1/2, z+1/2; (viii) x+1/2, y, z+1/2; (ix) x1/2, y+1/2, z+1/2; (x) x1/2, y, z+1/2; (xi) x1/2, y, z+3/2; (xii) x, y, z1; (xiii) x+1/2, y, z+3/2; (xiv) x+1, y+1/2, z+1; (xv) x+1/2, y+1/2, z1/2.
 

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