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DOE OSTI2020

Materials Data on Ca(GaSe2)2 by Materials Project

CaGa2Se4 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are four shorter (3.16 Å) and four longer (3.21 Å) Ca–Se bond lengths. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are four shorter (3.14 Å) and four longer (3.22 Å) Ca–Se bond lengths. In the third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ca–Se bond distances ranging from 3.15–3.23 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four Se2- atoms to form a mixture of edge and corner-sharing GaSe4 tetrahedra. There are a spread of Ga–Se bond distances ranging from 2.42–2.46 Å. In the second Ga3+ site, Ga3+ is bonded to four Se2- atoms to form a mixture of edge and corner-sharing GaSe4 tetrahedra. There are a spread of Ga–Se bond distances ranging from 2.42–2.47 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to two Ca2+ and two equivalent Ga3+ atoms. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to two Ca2+ and two equivalent Ga3+ atoms. In the third Se2- site, Se2- is bonded to two Ca2+ and two Ga3+ atoms to form a mixture of distorted edge and corner-sharing SeCa2Ga2 trigonal pyramids. In the fourth Se2- site, Se2- is bonded to two Ca2+ and two Ga3+ atoms to form a mixture of distorted edge and corner-sharing SeCa2Ga2 trigonal pyramids.

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Materials Data on Ca(AlS2)2 by Materials Project

CaAl2S4 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are six shorter (3.03 Å) and two longer (3.07 Å) Ca–S bond lengths. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are four shorter (3.03 Å) and four longer (3.06 Å) Ca–S bond lengths. In the third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are four shorter (3.03 Å) and four longer (3.05 Å) Ca–S bond lengths. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing AlS4 tetrahedra. There are one shorter (2.25 Å) and three longer (2.28 Å) Al–S bond lengths. In the second Al3+ site, Al3+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing AlS4 tetrahedra. There are a spread of Al–S bond distances ranging from 2.25–2.28 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two Ca2+ and two Al3+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to two Ca2+ and two equivalent Al3+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to two Ca2+ and two equivalent Al3+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to two Ca2+ and two Al3+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Ca(GaS2)2 by Materials Project

CaGa2S4 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are four shorter (3.03 Å) and four longer (3.06 Å) Ca–S bond lengths. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are four shorter (3.01 Å) and four longer (3.08 Å) Ca–S bond lengths. In the third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ca–S bond distances ranging from 3.02–3.09 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing GaS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.27–2.32 Å. In the second Ga3+ site, Ga3+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing GaS4 tetrahedra. There are one shorter (2.27 Å) and three longer (2.32 Å) Ga–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two Ca2+ and two Ga3+ atoms. In the second S2- site, S2- is bonded to two Ca2+ and two Ga3+ atoms to form a mixture of distorted edge and corner-sharing SCa2Ga2 trigonal pyramids. In the third S2- site, S2- is bonded in a 4-coordinate geometry to two Ca2+ and two equivalent Ga3+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to two Ca2+ and two equivalent Ga3+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Ca(MnGe)2 by Materials Project

CaMn2Ge2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ca is bonded in a 8-coordinate geometry to eight equivalent Ge atoms. All Ca–Ge bond lengths are 3.14 Å. Mn is bonded to four equivalent Ge atoms to form a mixture of edge and corner-sharing MnGe4 tetrahedra. All Mn–Ge bond lengths are 2.44 Å. Ge is bonded in a 9-coordinate geometry to four equivalent Ca, four equivalent Mn, and one Ge atom. The Ge–Ge bond length is 2.73 Å.

36 MATERIALS SCIENCE↗
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Materials Data on Ca(HO)2 by Materials Project

Ca(OH)2 crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one Ca(OH)2 sheet oriented in the (0, 0, 1) direction. Ca2+ is bonded to six equivalent O2- atoms to form edge-sharing CaO6 octahedra. All Ca–O bond lengths are 2.39 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. O2- is bonded in a distorted single-bond geometry to three equivalent Ca2+ and one H1+ atom.

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Materials Data on Ca(AuF6)2 by Materials Project

Ca(AuF6)2 crystallizes in the tetragonal P-4m2 space group. The structure is two-dimensional and consists of one Ca(AuF6)2 sheet oriented in the (0, 0, 1) direction. Ca2+ is bonded to twelve F1- atoms to form distorted CaF12 cuboctahedra that share corners with four equivalent CaF12 cuboctahedra and faces with four equivalent AuF6 octahedra. There are eight shorter (2.58 Å) and four longer (2.87 Å) Ca–F bond lengths. Au5+ is bonded to six F1- atoms to form AuF6 octahedra that share faces with two equivalent CaF12 cuboctahedra. There are a spread of Au–F bond distances ranging from 1.93–1.96 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to two equivalent Ca2+ and one Au5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Au5+ atom. In the third F1- site, F1- is bonded in a distorted water-like geometry to one Ca2+ and one Au5+ atom.

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Materials Data on Ca(MgBi)2 by Materials Project

CaMg2Bi2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Ca is bonded to six equivalent Bi atoms to form CaBi6 octahedra that share corners with twelve equivalent MgBi4 tetrahedra, edges with six equivalent CaBi6 octahedra, and edges with six equivalent MgBi4 tetrahedra. All Ca–Bi bond lengths are 3.33 Å. Mg is bonded to four equivalent Bi atoms to form MgBi4 tetrahedra that share corners with six equivalent CaBi6 octahedra, corners with six equivalent MgBi4 tetrahedra, edges with three equivalent CaBi6 octahedra, and edges with three equivalent MgBi4 tetrahedra. The corner-sharing octahedra tilt angles range from 13–56°. There are three shorter (2.96 Å) and one longer (3.01 Å) Mg–Bi bond lengths. Bi is bonded to three equivalent Ca and four equivalent Mg atoms to form a mixture of distorted edge and corner-sharing BiCa3Mg4 pentagonal bipyramids.

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Materials Data on Ca(AlGe)2 by Materials Project

CaAl2Ge2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Ca is bonded to six equivalent Ge atoms to form CaGe6 octahedra that share corners with twelve equivalent AlGe4 tetrahedra, edges with six equivalent CaGe6 octahedra, and edges with six equivalent AlGe4 tetrahedra. All Ca–Ge bond lengths are 3.06 Å. Al is bonded to four equivalent Ge atoms to form AlGe4 tetrahedra that share corners with six equivalent CaGe6 octahedra, corners with six equivalent AlGe4 tetrahedra, edges with three equivalent CaGe6 octahedra, and edges with three equivalent AlGe4 tetrahedra. The corner-sharing octahedra tilt angles range from 19–53°. There are three shorter (2.56 Å) and one longer (2.65 Å) Al–Ge bond lengths. Ge is bonded to three equivalent Ca and four equivalent Al atoms to form a mixture of distorted edge and corner-sharing GeCa3Al4 pentagonal bipyramids.

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Materials Data on Ca(BO2)2 by Materials Project

CaB2O4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.28–2.92 Å. In the second Ca2+ site, Ca2+ is bonded in a 2-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.97 Å. In the third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.70 Å. There are six inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.57 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.52 Å. In the third B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.54 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.45 Å. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.39 Å. In the sixth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.56 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted tetrahedral geometry to three Ca2+ and one B3+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Ca2+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ca2+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Ca2+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ca2+ and two B3+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ca2+ and two B3+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ca2+ and two B3+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ca2+ and two B3+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ca2+ and two B3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ca2+ and two B3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ca2+ and two B3+ atoms.

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Materials Data on Ca(PO3)2 by Materials Project

Ca(PO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.76 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.73 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There is two shorter (1.51 Å) and two longer (1.60 Å) P–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Ca2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to two Ca2+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one P5+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Ca(HO)2 by Materials Project

Ca(OH)2 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one Ca(OH)2 sheet oriented in the (0, 0, 1) direction. Ca2+ is bonded to six O2- atoms to form edge-sharing CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.37–2.41 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ca2+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ca2+ and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(HO)2 by Materials Project

Ca(OH)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca2+ is bonded in a 7-coordinate geometry to two equivalent H1+ and seven O2- atoms. There are one shorter (2.44 Å) and one longer (2.62 Å) Ca–H bond lengths. There are a spread of Ca–O bond distances ranging from 2.37–2.64 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to two equivalent Ca2+ and one O2- atom. The H–O bond length is 0.99 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to three equivalent Ca2+ and one H1+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to four equivalent Ca2+ and one H1+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Ca(La2Se3)4 by Materials Project

Ca(La2Se3)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to eight Se2- atoms to form distorted CaSe8 hexagonal bipyramids that share corners with eight LaSe8 hexagonal bipyramids, edges with four LaSe8 hexagonal bipyramids, and faces with eight LaSe8 hexagonal bipyramids. There are a spread of Ca–Se bond distances ranging from 3.01–3.29 Å. In the second Ca2+ site, Ca2+ is bonded to eight Se2- atoms to form distorted CaSe8 hexagonal bipyramids that share corners with eight LaSe8 hexagonal bipyramids, edges with four LaSe8 hexagonal bipyramids, and faces with eight LaSe8 hexagonal bipyramids. There are a spread of Ca–Se bond distances ranging from 3.02–3.28 Å. There are sixteen inequivalent La+2.75+ sites. In the first La+2.75+ site, La+2.75+ is bonded to eight Se2- atoms to form distorted LaSe8 hexagonal bipyramids that share a cornercorner with one CaSe8 hexagonal bipyramid, corners with seven LaSe8 hexagonal bipyramids, an edgeedge with one CaSe8 hexagonal bipyramid, edges with three LaSe8 hexagonal bipyramids, a faceface with one CaSe8 hexagonal bipyramid, and faces with seven LaSe8 hexagonal bipyramids. There are a spread of La–Se bond distances ranging from 3.05–3.27 Å. In the second La+2.75+ site, La+2.75+ is bonded to eight Se2- atoms to form distorted LaSe8 hexagonal bipyramids that share corners with two CaSe8 hexagonal bipyramids, corners with six LaSe8 hexagonal bipyramids, edges with four LaSe8 hexagonal bipyramids, a faceface with one CaSe8 hexagonal bipyramid, and faces with seven LaSe8 hexagonal bipyramids. There are a spread of La–Se bond distances ranging from 3.06–3.26 Å. In the third La+2.75+ site, La+2.75+ is bonded to eight Se2- atoms to form distorted LaSe8 hexagonal bipyramids that share a cornercorner with one CaSe8 hexagonal bipyramid, corners with seven LaSe8 hexagonal bipyramids, an edgeedge with one CaSe8 hexagonal bipyramid, edges with three LaSe8 hexagonal bipyramids, a faceface with one CaSe8 hexagonal bipyramid, and faces with seven LaSe8 hexagonal bipyramids. There are a spread of La–Se bond distances ranging from 3.06–3.25 Å. In the fourth La+2.75+ site, La+2.75+ is bonded to eight Se2- atoms to form distorted LaSe8 hexagonal bipyramids that share corners with two CaSe8 hexagonal bipyramids, corners with six LaSe8 hexagonal bipyramids, edges with four LaSe8 hexagonal bipyramids, a faceface with one CaSe8 hexagonal bipyramid, and faces with seven LaSe8 hexagonal bipyramids. There are a spread of La–Se bond distances ranging from 3.06–3.26 Å. In the fifth La+2.75+ site, La+2.75+ is bonded to eight Se2- atoms to form distorted LaSe8 hexagonal bipyramids that share corners with eight LaSe8 hexagonal bipyramids, edges with two equivalent CaSe8 hexagonal bipyramids, edges with two LaSe8 hexagonal bipyramids, and faces with eight LaSe8 hexagonal bipyramids. There are a spread of La–Se bond distances ranging from 3.04–3.26 Å. In the sixth La+2.75+ site, La+2.75+ is bonded to eight Se2- atoms to form distorted LaSe8 hexagonal bipyramids that share a cornercorner with one CaSe8 hexagonal bipyramid, corners with seven LaSe8 hexagonal bipyramids, edges with four LaSe8 hexagonal bipyramids, a faceface with one CaSe8 hexagonal bipyramid, and faces with seven LaSe8 hexagonal bipyramids. There are a spread of La–Se bond distances ranging from 3.03–3.25 Å. In the seventh La+2.75+ site, La+2.75+ is bonded to eight Se2- atoms to form distorted LaSe8 hexagonal bipyramids that share corners with eight LaSe8 hexagonal bipyramids, edges with four LaSe8 hexagonal bipyramids, faces with two CaSe8 hexagonal bipyramids, and faces with six LaSe8 hexagonal bipyramids. There are a spread of La–Se bond distances ranging from 3.06–3.28 Å. In the eighth La+2.75+ site, La+2.75+ is bonded to eight Se2- atoms to form distorted LaSe8 hexagonal bipyramids that share a cornercorner with one CaSe8 hexagonal bipyramid, corners with seven LaSe8 hexagonal bipyramids, edges with four LaSe8 hexagonal bipyramids, a faceface with one CaSe8 hexagonal bipyramid, and faces with seven LaSe8 hexagonal bipyramids. There are a spread of La–Se bond distances ranging from 3.05–3.29 Å. In the ninth La+2.75+ site, La+2.75+ is bonded to eight Se2- atoms to form distorted LaSe8 hexagonal bipyramids that share corners with eight LaSe8 hexagonal bipyramids, edges with two equivalent CaSe8 hexagonal bipyramids, edges with two LaSe8 hexagonal bipyramids, and faces with eight LaSe8 hexagonal bipyramids. There are a spread of La–Se bond distances ranging from 3.05–3.25 Å. In the tenth La+2.75+ site, La+2.75+ is bonded to eight Se2- atoms to form distorted LaSe8 hexagonal bipyramids that share corners with two CaSe8 hexagonal bipyramids, corners with six LaSe8 hexagonal bipyramids, edges with four LaSe8 hexagonal bipyramids, a faceface with one CaSe8 hexagonal bipyramid, and faces with seven LaSe8 hexagonal bipyramids. There are a spread of La–Se bond distances ranging from 3.05–3.28 Å. In the eleventh La+2.75+ site, La+2.75+ is bonded to eight Se2- atoms to form distorted LaSe8 hexagonal bipyramids that share a cornercorner with one CaSe8 hexagonal bipyramid, corners with seven LaSe8 hexagonal bipyramids, an edgeedge with one CaSe8 hexagonal bipyramid, edges with three LaSe8 hexagonal bipyramids, a faceface with one CaSe8 hexagonal bipyramid, and faces with seven LaSe8 hexagonal bipyramids. There are a spread of La–Se bond distances ranging from 3.05–3.29 Å. In the twelfth La+2.75+ site, La+2.75+ is bonded to eight Se2- atoms to form distorted LaSe8 hexagonal bipyramids that share corners with two CaSe8 hexagonal bipyramids, corners with six LaSe8 hexagonal bipyramids, edges with four LaSe8 hexagonal bipyramids, a faceface with one CaSe8 hexagonal bipyramid, and faces with seven LaSe8 hexagonal bipyramids. There are a spread of La–Se bond distances ranging from 3.03–3.27 Å. In the thirteenth La+2.75+ site, La+2.75+ is bonded to eight Se2- atoms to form distorted LaSe8 hexagonal bipyramids that share a cornercorner with one CaSe8 hexagonal bipyramid, corners with seven LaSe8 hexagonal bipyramids, edges with four LaSe8 hexagonal bipyramids, a faceface with one CaSe8 hexagonal bipyramid, and faces with seven LaSe8 hexagonal bipyramids. There are a spread of La–Se bond distances ranging from 3.05–3.27 Å. In the fourteenth La+2.75+ site, La+2.75+ is bonded to eight Se2- atoms to form distorted LaSe8 hexagonal bipyramids that share corners with eight LaSe8 hexagonal bipyramids, edges with four LaSe8 hexagonal bipyramids, faces with two CaSe8 hexagonal bipyramids, and faces with six LaSe8 hexagonal bipyramids. There are a spread of La–Se bond distances ranging from 3.06–3.26 Å. In the fifteenth La+2.75+ site, La+2.75+ is bonded to eight Se2- atoms to form distorted LaSe8 hexagonal bipyramids that share a cornercorner with one CaSe8 hexagonal bipyramid, corners with seven LaSe8 hexagonal bipyramids, edges with four LaSe8 hexagonal bipyramids, a faceface with one CaSe8 hexagonal bipyramid, and faces with seven LaSe8 hexagonal bipyramids. There are a spread of La–Se bond distances ranging from 3.05–3.26 Å. In the sixteenth La+2.75+ site, La+2.75+ is bonded to eight Se2- atoms to form distorted LaSe8 hexagonal bipyramids that share a cornercorner with one CaSe8 hexagonal bipyramid, corners with seven LaSe8 hexagonal bipyramids, an edgeedge with one CaSe8 hexagonal bipyramid, edges with three LaSe8 hexagonal bipyramids, a faceface with one CaSe8 hexagonal bipyramid, and faces with seven LaSe8 hexagonal bipyramids. There are a spread of La–Se bond distances ranging from 3.06–3.26 Å. There are twenty-four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to six La+2.75+ atoms to form distorted SeLa6 octahedra that share corners with fifteen SeCaLa5 octahedra, edges with six SeLa6 octahedra, and faces with five SeLa6 octahedra. The corner-sharing octahedra tilt angles range from 16–51°. In the second Se2- site, Se2- is bonded to one Ca2+ and five La+2.75+ atoms to form distorted SeCaLa5 octahedra that share corners with fifteen SeCaLa5 octahedra, edges with six SeLa6 octahedra, and faces with five SeCaLa5 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the third Se2- site, Se2- is bonded to one Ca2+ and five La+2.75+ atoms to form distorted SeCaLa5 octahedra that share corners with fifteen SeCaLa5 octahedra, edges with six SeLa6 octahedra, and faces with five SeCaLa5 octahedra. The corner-sharing octahedra tilt angles range from 16–51°. In the fourth Se2- site, Se2- is bonded to one Ca2+ and five La+2.75+ atoms to form a mixture of distorted corner, edge, and face-sharing SeCaLa5 octahedra. The corner-sharing octahedra tilt angles range from 17–51°. In the fifth Se2- site, Se2- is bonded to six La+2.75+ atoms to form distorted SeLa6 octahedra that share corners with fifteen SeCaLa5 octahedra, edges with six SeCaLa5 octahedra, and faces with five SeLa6 octahedra. The corner-sharing octahedra tilt angles range from 17–51°. In the sixth Se2- site, Se2- is bonded to one Ca2+ and five La+2.75+ atoms to form distorted SeCaLa5 octahedra that share corners with fifteen SeCaLa5 octahedra, edges with six SeCaLa5 octahedra, and faces with five SeLa6 octahedra. The corner-sharing octahedra tilt angles range from 16–51°. In the seventh Se2- site, Se2- is bonded to one Ca2+ and five La+2.75+ atoms to form a mixture of distorted corner, edge, and face-sharing SeCaLa5 octahedra. The corner-sharing octahedra tilt angles range from 17–51°. In the eighth Se2- site, Se2- is bonded to one Ca2+ and five La+2.75+ atoms to form distorted SeCaLa5 octahedra that share corners with fifteen SeLa6 octahedra, edges with six SeLa6 octahedra, and faces with five SeCaLa5 octahedra. The corner-sharing octahedra tilt angles range from 17–51°. In the ninth Se2- site, Se2- is bonded to one Ca2+ and five La+2.75+ atoms to form distorted SeCaLa5 octahedra that share corners with fifteen SeCaLa5 octahedra, edges with six SeLa6 octahedra, and faces with five SeCaLa5 octahedra. The corner-sharing octahedra tilt angles range from 16–50°. In the tenth Se2- site, Se2- is bonded to one Ca2+ and five La+2.75+ atoms to form a mixture of distorted corner, edge, and face-sharing SeCaLa5 octahedra. The corner-sharing octahedra tilt angles range from 16–51°. In the eleventh Se2- site, Se2- is bonded to six La+2.75+ atoms to form distorted SeLa6 octahedra that share corners with fifteen SeCaLa5 octahedra, edges with six SeCaLa5 octahedra, and faces with five SeLa6 octahedra. The corner-sharing octahedra tilt angles range from 17–51°. In the twelfth Se2- site, Se2- is bonded to one Ca2+ and five La+2.75+ atoms to form a mixture of distorted corner, edge, and face-sharing SeCaLa5 octahedra. The corner-sharing octahedra tilt angles range from 16–50°. In the thirteenth Se2- site, Se2- is bonded to one Ca2+ and five La+2.75+ atoms to form distorted SeCaLa5 octahedra that share corners with fifteen SeCaLa5 octahedra, edges with six SeCaLa5 octahedra, and faces with five SeLa6 octahedra. The corner-sharing octahedra tilt angles range from 18–51°. In the fourteenth Se2- site, Se2- is bonded to six La+2.75+ atoms to form distorted SeLa6 octahedra that share corners with fifteen SeCaLa5 octahedra, edges with six SeCaLa5 octahedra, and faces with five SeLa6 octahedra. The corner-sharing octahedra tilt angles range from 16–51°. In the fifteenth Se2- site, Se2- is bonded to one Ca2+ and five La+2.75+ atoms to form distorted SeCaLa5 octahedra that share corners with fifteen SeLa6 octahedra, edges with six SeCaLa5 octahedra, and faces with five SeCaLa5 octahedra. The corner-sharing octahedra tilt angles range from 16–51°. In the sixteenth Se2- site, Se2- is bonded to one Ca2+ and five La+2.75+ atoms to form distorted SeCaLa5 octahedra that share corners with fifteen SeLa6 octahedra, edges with six SeLa6 octa

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(Ga3Te5)2 by Materials Project

Ca(Ga3Te5)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six Te2- atoms to form distorted CaTe6 octahedra that share corners with two equivalent CaTe6 octahedra, corners with four GaTe4 tetrahedra, and edges with four GaTe4 tetrahedra. The corner-sharing octahedra tilt angles range from 22–24°. There are a spread of Ca–Te bond distances ranging from 3.22–3.37 Å. In the second Ca2+ site, Ca2+ is bonded to six Te2- atoms to form distorted CaTe6 octahedra that share corners with two equivalent CaTe6 octahedra, corners with four GaTe4 tetrahedra, and edges with four GaTe4 tetrahedra. The corner-sharing octahedra tilt angles range from 22–24°. There are a spread of Ca–Te bond distances ranging from 3.22–3.36 Å. There are twelve inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four Te2- atoms to form GaTe4 tetrahedra that share a cornercorner with one CaTe6 octahedra, corners with four GaTe4 tetrahedra, an edgeedge with one CaTe6 octahedra, and an edgeedge with one GaTe4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of Ga–Te bond distances ranging from 2.64–2.69 Å. In the second Ga3+ site, Ga3+ is bonded to four Te2- atoms to form GaTe4 tetrahedra that share a cornercorner with one CaTe6 octahedra and corners with six GaTe4 tetrahedra. The corner-sharing octahedral tilt angles are 69°. There are a spread of Ga–Te bond distances ranging from 2.60–2.73 Å. In the third Ga3+ site, Ga3+ is bonded to four Te2- atoms to form GaTe4 tetrahedra that share corners with six GaTe4 tetrahedra and an edgeedge with one CaTe6 octahedra. There are a spread of Ga–Te bond distances ranging from 2.65–2.73 Å. In the fourth Ga3+ site, Ga3+ is bonded to four Te2- atoms to form GaTe4 tetrahedra that share corners with four GaTe4 tetrahedra, an edgeedge with one CaTe6 octahedra, and an edgeedge with one GaTe4 tetrahedra. There are a spread of Ga–Te bond distances ranging from 2.63–2.72 Å. In the fifth Ga3+ site, Ga3+ is bonded to four Te2- atoms to form GaTe4 tetrahedra that share a cornercorner with one CaTe6 octahedra, corners with four GaTe4 tetrahedra, and an edgeedge with one GaTe4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Ga–Te bond distances ranging from 2.60–2.74 Å. In the sixth Ga3+ site, Ga3+ is bonded to four Te2- atoms to form GaTe4 tetrahedra that share a cornercorner with one CaTe6 octahedra, corners with four GaTe4 tetrahedra, and an edgeedge with one GaTe4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Ga–Te bond distances ranging from 2.60–2.74 Å. In the seventh Ga3+ site, Ga3+ is bonded to four Te2- atoms to form GaTe4 tetrahedra that share a cornercorner with one CaTe6 octahedra, corners with six GaTe4 tetrahedra, and an edgeedge with one CaTe6 octahedra. The corner-sharing octahedral tilt angles are 69°. There are a spread of Ga–Te bond distances ranging from 2.65–2.71 Å. In the eighth Ga3+ site, Ga3+ is bonded to four Te2- atoms to form GaTe4 tetrahedra that share a cornercorner with one CaTe6 octahedra and corners with six GaTe4 tetrahedra. The corner-sharing octahedral tilt angles are 69°. There are a spread of Ga–Te bond distances ranging from 2.61–2.73 Å. In the ninth Ga3+ site, Ga3+ is bonded to four Te2- atoms to form GaTe4 tetrahedra that share a cornercorner with one CaTe6 octahedra, corners with six GaTe4 tetrahedra, and an edgeedge with one CaTe6 octahedra. The corner-sharing octahedral tilt angles are 69°. There are a spread of Ga–Te bond distances ranging from 2.65–2.71 Å. In the tenth Ga3+ site, Ga3+ is bonded to four Te2- atoms to form GaTe4 tetrahedra that share corners with six GaTe4 tetrahedra and an edgeedge with one CaTe6 octahedra. There are a spread of Ga–Te bond distances ranging from 2.65–2.73 Å. In the eleventh Ga3+ site, Ga3+ is bonded to four Te2- atoms to form GaTe4 tetrahedra that share corners with four GaTe4 tetrahedra, an edgeedge with one CaTe6 octahedra, and an edgeedge with one GaTe4 tetrahedra. There are a spread of Ga–Te bond distances ranging from 2.63–2.72 Å. In the twelfth Ga3+ site, Ga3+ is bonded to four Te2- atoms to form GaTe4 tetrahedra that share a cornercorner with one CaTe6 octahedra, corners with four GaTe4 tetrahedra, an edgeedge with one CaTe6 octahedra, and an edgeedge with one GaTe4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of Ga–Te bond distances ranging from 2.64–2.69 Å. There are twenty inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to one Ca2+ and two Ga3+ atoms. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to three Ga3+ atoms. In the third Te2- site, Te2- is bonded in a 3-coordinate geometry to three Ga3+ atoms. In the fourth Te2- site, Te2- is bonded in a 3-coordinate geometry to one Ca2+ and two Ga3+ atoms. In the fifth Te2- site, Te2- is bonded in a distorted trigonal non-coplanar geometry to one Ca2+ and two Ga3+ atoms. In the sixth Te2- site, Te2- is bonded in an L-shaped geometry to two Ga3+ atoms. In the seventh Te2- site, Te2- is bonded in a 3-coordinate geometry to three Ga3+ atoms. In the eighth Te2- site, Te2- is bonded in a 3-coordinate geometry to three Ga3+ atoms. In the ninth Te2- site, Te2- is bonded in an L-shaped geometry to two Ga3+ atoms. In the tenth Te2- site, Te2- is bonded in a 3-coordinate geometry to one Ca2+ and two Ga3+ atoms. In the eleventh Te2- site, Te2- is bonded in a distorted trigonal non-coplanar geometry to three Ga3+ atoms. In the twelfth Te2- site, Te2- is bonded in a 3-coordinate geometry to one Ca2+ and two Ga3+ atoms. In the thirteenth Te2- site, Te2- is bonded in a distorted trigonal non-coplanar geometry to one Ca2+ and two Ga3+ atoms. In the fourteenth Te2- site, Te2- is bonded in a 3-coordinate geometry to three Ga3+ atoms. In the fifteenth Te2- site, Te2- is bonded in a 3-coordinate geometry to one Ca2+ and two Ga3+ atoms. In the sixteenth Te2- site, Te2- is bonded in a 3-coordinate geometry to three Ga3+ atoms. In the seventeenth Te2- site, Te2- is bonded in a 4-coordinate geometry to two Ca2+ and two Ga3+ atoms. In the eighteenth Te2- site, Te2- is bonded in a 4-coordinate geometry to two Ca2+ and two Ga3+ atoms. In the nineteenth Te2- site, Te2- is bonded in a distorted trigonal non-coplanar geometry to three Ga3+ atoms. In the twentieth Te2- site, Te2- is bonded in a 3-coordinate geometry to one Ca2+ and two Ga3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(Al3Te5)2 by Materials Project

Ca(Al3Te5)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven Te2- atoms. There are a spread of Ca–Te bond distances ranging from 3.11–3.73 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six Te2- atoms. There are a spread of Ca–Te bond distances ranging from 2.99–3.72 Å. There are twelve inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four Te2- atoms to form corner-sharing AlTe4 tetrahedra. There are a spread of Al–Te bond distances ranging from 2.58–2.71 Å. In the second Al3+ site, Al3+ is bonded to four Te2- atoms to form corner-sharing AlTe4 tetrahedra. There are a spread of Al–Te bond distances ranging from 2.57–2.78 Å. In the third Al3+ site, Al3+ is bonded to four Te2- atoms to form a mixture of edge and corner-sharing AlTe4 tetrahedra. There are a spread of Al–Te bond distances ranging from 2.58–2.76 Å. In the fourth Al3+ site, Al3+ is bonded to four Te2- atoms to form a mixture of distorted edge and corner-sharing AlTe4 tetrahedra. There are a spread of Al–Te bond distances ranging from 2.53–2.76 Å. In the fifth Al3+ site, Al3+ is bonded in a trigonal non-coplanar geometry to three Te2- atoms. There are a spread of Al–Te bond distances ranging from 2.61–2.67 Å. In the sixth Al3+ site, Al3+ is bonded to four Te2- atoms to form corner-sharing AlTe4 trigonal pyramids. There are a spread of Al–Te bond distances ranging from 2.62–2.77 Å. In the seventh Al3+ site, Al3+ is bonded in a trigonal non-coplanar geometry to three Te2- atoms. There are a spread of Al–Te bond distances ranging from 2.65–2.74 Å. In the eighth Al3+ site, Al3+ is bonded in a distorted T-shaped geometry to three Te2- atoms. There are a spread of Al–Te bond distances ranging from 2.67–3.07 Å. In the ninth Al3+ site, Al3+ is bonded in a rectangular see-saw-like geometry to four Te2- atoms. There are a spread of Al–Te bond distances ranging from 2.63–2.76 Å. In the tenth Al3+ site, Al3+ is bonded in a water-like geometry to two Te2- atoms. There are one shorter (2.60 Å) and one longer (2.73 Å) Al–Te bond lengths. In the eleventh Al3+ site, Al3+ is bonded to four Te2- atoms to form distorted corner-sharing AlTe4 tetrahedra. There are a spread of Al–Te bond distances ranging from 2.57–2.71 Å. In the twelfth Al3+ site, Al3+ is bonded to four Te2- atoms to form corner-sharing AlTe4 tetrahedra. There are a spread of Al–Te bond distances ranging from 2.60–2.75 Å. There are twenty inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 4-coordinate geometry to one Ca2+, two Al3+, and one Te2- atom. The Te–Te bond length is 2.78 Å. In the second Te2- site, Te2- is bonded in a distorted tetrahedral geometry to four Al3+ atoms. In the third Te2- site, Te2- is bonded in a 3-coordinate geometry to one Ca2+ and two Al3+ atoms. In the fourth Te2- site, Te2- is bonded in a distorted L-shaped geometry to one Ca2+ and two Al3+ atoms. In the fifth Te2- site, Te2- is bonded in a bent 120 degrees geometry to two Al3+ atoms. In the sixth Te2- site, Te2- is bonded in a distorted L-shaped geometry to two Te2- atoms. The Te–Te bond length is 2.90 Å. In the seventh Te2- site, Te2- is bonded in an L-shaped geometry to two Al3+ atoms. In the eighth Te2- site, Te2- is bonded in a distorted water-like geometry to one Ca2+, one Al3+, and one Te2- atom. In the ninth Te2- site, Te2- is bonded in a 2-coordinate geometry to one Ca2+ and two Al3+ atoms. In the tenth Te2- site, Te2- is bonded in a 2-coordinate geometry to one Ca2+ and one Al3+ atom. In the eleventh Te2- site, Te2- is bonded in a 3-coordinate geometry to one Ca2+ and two Al3+ atoms. In the twelfth Te2- site, Te2- is bonded in a 2-coordinate geometry to one Ca2+ and two Al3+ atoms. In the thirteenth Te2- site, Te2- is bonded in a water-like geometry to one Ca2+ and one Al3+ atom. In the fourteenth Te2- site, Te2- is bonded in a 3-coordinate geometry to three Al3+ atoms. In the fifteenth Te2- site, Te2- is bonded in a distorted T-shaped geometry to one Ca2+ and two Al3+ atoms. In the sixteenth Te2- site, Te2- is bonded in a 5-coordinate geometry to two Ca2+ and three Al3+ atoms. In the seventeenth Te2- site, Te2- is bonded in a distorted T-shaped geometry to three Al3+ atoms. In the eighteenth Te2- site, Te2- is bonded in a 4-coordinate geometry to one Ca2+ and three Al3+ atoms. In the nineteenth Te2- site, Te2- is bonded in a 3-coordinate geometry to three Al3+ atoms. In the twentieth Te2- site, Te2- is bonded in a distorted trigonal non-coplanar geometry to three Al3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(NiN)2 by Materials Project

Ca(NiN)2 crystallizes in the tetragonal P-4m2 space group. The structure is two-dimensional and consists of one Ca(NiN)2 sheet oriented in the (0, 0, 1) direction. Ca2+ is bonded to four equivalent N3- atoms to form distorted corner-sharing CaN4 tetrahedra. All Ca–N bond lengths are 2.43 Å. Ni2+ is bonded in a linear geometry to two equivalent N3- atoms. Both Ni–N bond lengths are 1.73 Å. N3- is bonded in a rectangular see-saw-like geometry to two equivalent Ca2+ and two equivalent Ni2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(NiO2)2 by Materials Project

Ca(NiO2)2 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 pentagonal pyramids that share corners with six equivalent NiO6 octahedra and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–19°. There are two shorter (2.35 Å) and four longer (2.36 Å) Ca–O bond lengths. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are two shorter (2.33 Å) and four longer (2.35 Å) Ca–O bond lengths. There are two inequivalent Ni3+ sites. In the first Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with three equivalent CaO6 pentagonal pyramids, edges with six NiO6 octahedra, and an edgeedge with one CaO6 pentagonal pyramid. There are a spread of Ni–O bond distances ranging from 1.92–2.06 Å. In the second Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share edges with six NiO6 octahedra and edges with two equivalent CaO6 pentagonal pyramids. There are a spread of Ni–O bond distances ranging from 1.94–2.08 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ca2+ and three Ni3+ atoms to form distorted OCaNi3 trigonal pyramids that share corners with four equivalent OCa2Ni3 trigonal bipyramids, corners with six OCaNi3 trigonal pyramids, edges with four equivalent OCa2Ni3 trigonal bipyramids, and an edgeedge with one OCaNi3 trigonal pyramid. In the second O2- site, O2- is bonded to one Ca2+ and three Ni3+ atoms to form distorted OCaNi3 trigonal pyramids that share corners with four equivalent OCa2Ni3 trigonal bipyramids, corners with six OCaNi3 trigonal pyramids, edges with four equivalent OCa2Ni3 trigonal bipyramids, and an edgeedge with one OCaNi3 trigonal pyramid. In the third O2- site, O2- is bonded to two Ca2+ and three Ni3+ atoms to form OCa2Ni3 trigonal bipyramids that share corners with five equivalent OCa2Ni3 trigonal bipyramids, corners with four OCaNi3 trigonal pyramids, edges with four equivalent OCa2Ni3 trigonal bipyramids, and edges with four OCaNi3 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(NiO2)2 by Materials Project

Ca(NiO2)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.28–2.41 Å. In the second Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.28–2.40 Å. There are four inequivalent Ni3+ sites. In the first Ni3+ site, Ni3+ is bonded to five O2- atoms to form NiO5 square pyramids that share corners with four NiO6 octahedra and edges with two equivalent NiO5 square pyramids. The corner-sharing octahedra tilt angles range from 51–56°. There are a spread of Ni–O bond distances ranging from 1.94–2.02 Å. In the second Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four NiO5 square pyramids and edges with four NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.90–2.03 Å. In the third Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four NiO5 square pyramids and edges with four NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.91–2.05 Å. In the fourth Ni3+ site, Ni3+ is bonded to five O2- atoms to form NiO5 square pyramids that share corners with four NiO6 octahedra and edges with two equivalent NiO5 square pyramids. The corner-sharing octahedra tilt angles range from 52–56°. There are a spread of Ni–O bond distances ranging from 1.93–2.04 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ni3+ atoms. In the second O2- site, O2- is bonded to one Ca2+ and three Ni3+ atoms to form distorted OCaNi3 tetrahedra that share corners with two equivalent OCa2Ni3 square pyramids, corners with two equivalent OCaNi3 tetrahedra, and edges with three OCa2Ni3 square pyramids. In the third O2- site, O2- is bonded to one Ca2+ and three Ni3+ atoms to form distorted OCaNi3 trigonal pyramids that share corners with two equivalent OCa2Ni3 square pyramids, corners with two equivalent OCaNi3 trigonal pyramids, and edges with three OCa2Ni3 square pyramids. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ni3+ atoms. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Ca2+ and two equivalent Ni3+ atoms. In the sixth O2- site, O2- is bonded to two equivalent Ca2+ and three Ni3+ atoms to form distorted OCa2Ni3 square pyramids that share corners with two equivalent OCaNi3 trigonal pyramids, edges with four OCa2Ni3 square pyramids, edges with two equivalent OCaNi3 tetrahedra, and an edgeedge with one OCaNi3 trigonal pyramid. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Ca2+ and two equivalent Ni3+ atoms. In the eighth O2- site, O2- is bonded to two equivalent Ca2+ and three Ni3+ atoms to form distorted OCa2Ni3 square pyramids that share corners with two equivalent OCaNi3 tetrahedra, edges with four OCa2Ni3 square pyramids, an edgeedge with one OCaNi3 tetrahedra, and edges with two equivalent OCaNi3 trigonal pyramids.

36 MATERIALS SCIENCE↗