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DOE OSTI2020

Materials Data on Ca(NiAs)2 by Materials Project

Ca(NiAs)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ca2+ is bonded in a distorted body-centered cubic geometry to eight equivalent As3- atoms. All Ca–As bond lengths are 3.17 Å. Ni2+ is bonded to four equivalent As3- atoms to form a mixture of edge and corner-sharing NiAs4 tetrahedra. All Ni–As bond lengths are 2.36 Å. As3- is bonded in a 9-coordinate geometry to four equivalent Ca2+, four equivalent Ni2+, and one As3- atom. The As–As bond length is 2.62 Å.

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Materials Data on Ca(LuS2)2 by Materials Project

Ca(LuS2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca2+ is bonded to seven S2- atoms to form distorted CaS7 pentagonal bipyramids that share corners with eight LuS6 octahedra, edges with five LuS6 octahedra, edges with two equivalent CaS7 pentagonal bipyramids, and faces with two equivalent CaS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 14–68°. There are a spread of Ca–S bond distances ranging from 2.86–2.99 Å. There are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to six S2- atoms to form LuS6 octahedra that share corners with three equivalent LuS6 octahedra, corners with four equivalent CaS7 pentagonal bipyramids, edges with six LuS6 octahedra, and an edgeedge with one CaS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 51–60°. There are a spread of Lu–S bond distances ranging from 2.67–2.77 Å. In the second Lu3+ site, Lu3+ is bonded to six S2- atoms to form LuS6 octahedra that share corners with three equivalent LuS6 octahedra, corners with four equivalent CaS7 pentagonal bipyramids, edges with four LuS6 octahedra, and edges with four equivalent CaS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 51–60°. There are a spread of Lu–S bond distances ranging from 2.66–2.75 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Ca2+ and three Lu3+ atoms to form a mixture of distorted edge and corner-sharing SCa2Lu3 trigonal bipyramids. In the second S2- site, S2- is bonded to two equivalent Ca2+ and three Lu3+ atoms to form SCa2Lu3 square pyramids that share corners with two equivalent SCa3Lu2 square pyramids, corners with two equivalent SCa2Lu3 trigonal bipyramids, edges with five SCa2Lu3 square pyramids, and edges with three equivalent SCa2Lu3 trigonal bipyramids. In the third S2- site, S2- is bonded to three equivalent Ca2+ and two equivalent Lu3+ atoms to form a mixture of edge and corner-sharing SCa3Lu2 square pyramids. In the fourth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Lu3+ atoms.

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Materials Data on Ca(SiNi)2 by Materials Project

Ca(NiSi)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ca2+ is bonded in a distorted body-centered cubic geometry to eight equivalent Si4- atoms. All Ca–Si bond lengths are 3.08 Å. Ni3+ is bonded to four equivalent Si4- atoms to form a mixture of edge and corner-sharing NiSi4 tetrahedra. All Ni–Si bond lengths are 2.31 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Ca2+, four equivalent Ni3+, and one Si4- atom. The Si–Si bond length is 2.50 Å.

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Materials Data on Ca(CO2)2 by Materials Project

CaC2O4 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to seven O2- atoms to form distorted edge-sharing CaO7 pentagonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.36–2.50 Å. In the second Ca2+ site, Ca2+ is bonded to seven O2- atoms to form distorted edge-sharing CaO7 pentagonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.35–2.49 Å. There are four inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both C–O bond lengths are 1.27 Å. In the second C3+ site, C3+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both C–O bond lengths are 1.27 Å. In the third C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. In the fourth C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one C3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one C3+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one C3+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ca2+ and one C3+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ca2+ and one C3+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one C3+ atom.

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Materials Data on Ca(BiO2)2 by Materials Project

CaBi2O4 crystallizes in the monoclinic C2/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 2.32–2.98 Å. In the second Ca2+ site, Ca2+ is bonded to seven O2- atoms to form distorted edge-sharing CaO7 pentagonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.37–2.69 Å. There are four inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.08–2.35 Å. In the second Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.10–3.08 Å. In the third Bi3+ site, Bi3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.11–2.36 Å. In the fourth Bi3+ site, Bi3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.12–2.36 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and three Bi3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Bi3+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+ and three Bi3+ atoms. In the fourth O2- site, O2- is bonded to three Ca2+ and one Bi3+ atom to form OCa3Bi tetrahedra that share corners with two equivalent OCa3Bi tetrahedra, corners with four OCa2Bi2 trigonal pyramids, edges with two OCa3Bi tetrahedra, and edges with two OCa2Bi2 trigonal pyramids. In the fifth O2- site, O2- is bonded to two equivalent Ca2+ and two Bi3+ atoms to form distorted OCa2Bi2 trigonal pyramids that share corners with five OCa3Bi tetrahedra, a cornercorner with one OCa2Bi2 trigonal pyramid, an edgeedge with one OCa3Bi tetrahedra, and edges with two OCa2Bi2 trigonal pyramids. In the sixth O2- site, O2- is bonded to two Ca2+ and two Bi3+ atoms to form distorted OCa2Bi2 trigonal pyramids that share corners with three OCa3Bi tetrahedra, a cornercorner with one OCa2Bi2 trigonal pyramid, edges with two OCa3Bi tetrahedra, and an edgeedge with one OCa2Bi2 trigonal pyramid. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Bi3+ atoms. In the eighth O2- site, O2- is bonded to three Ca2+ and one Bi3+ atom to form distorted OCa3Bi tetrahedra that share corners with two equivalent OCa3Bi tetrahedra, corners with four OCa2Bi2 trigonal pyramids, edges with two OCa3Bi tetrahedra, and an edgeedge with one OCa2Bi2 trigonal pyramid.

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Materials Data on Ca(GaO2)2 by Materials Project

CaGa2O4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.73 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.28–2.66 Å. There are four inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.85–1.89 Å. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.85–1.88 Å. In the third Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.87–1.90 Å. In the fourth Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.84–1.87 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Ga3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two Ca2+ and two Ga3+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two Ga3+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Ca2+ and two Ga3+ atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to one Ca2+ and two Ga3+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Ga3+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two Ga3+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Ga3+ atoms.

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Materials Data on Ca(AsRu)2 by Materials Project

Ca(RuAs)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ca2+ is bonded in a body-centered cubic geometry to eight equivalent As3- atoms. All Ca–As bond lengths are 3.29 Å. Ru2+ is bonded to four equivalent As3- atoms to form a mixture of corner and edge-sharing RuAs4 tetrahedra. All Ru–As bond lengths are 2.44 Å. As3- is bonded in a 9-coordinate geometry to four equivalent Ca2+, four equivalent Ru2+, and one As3- atom. The As–As bond length is 2.77 Å.

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Materials Data on Ca(SiPd)2 by Materials Project

Ca(PdSi)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ca2+ is bonded to eight equivalent Si4- atoms to form CaSi8 hexagonal bipyramids that share corners with sixteen equivalent PdSi4 tetrahedra, edges with four equivalent CaSi8 hexagonal bipyramids, edges with eight equivalent PdSi4 tetrahedra, and faces with four equivalent CaSi8 hexagonal bipyramids. All Ca–Si bond lengths are 3.24 Å. Pd3+ is bonded to four equivalent Si4- atoms to form PdSi4 tetrahedra that share corners with eight equivalent CaSi8 hexagonal bipyramids, corners with four equivalent PdSi4 tetrahedra, edges with four equivalent CaSi8 hexagonal bipyramids, and edges with four equivalent PdSi4 tetrahedra. All Pd–Si bond lengths are 2.47 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Ca2+, four equivalent Pd3+, and one Si4- atom. The Si–Si bond length is 2.39 Å.

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Materials Data on Ca(CoAs)2 by Materials Project

Ca(CoAs)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ca2+ is bonded in a body-centered cubic geometry to eight equivalent As3- atoms. All Ca–As bond lengths are 3.16 Å. Co2+ is bonded to four equivalent As3- atoms to form a mixture of edge and corner-sharing CoAs4 tetrahedra. All Co–As bond lengths are 2.33 Å. As3- is bonded in a 9-coordinate geometry to four equivalent Ca2+, four equivalent Co2+, and one As3- atom. The As–As bond length is 2.80 Å.

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Materials Data on Ca(BH4)2 by Materials Project

Ca(BH4)2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Ca2+ is bonded in a 10-coordinate geometry to ten H+0.50+ atoms. There are a spread of Ca–H bond distances ranging from 2.33–2.52 Å. There are two inequivalent B3- sites. In the first B3- site, B3- is bonded in a tetrahedral geometry to four H+0.50+ atoms. All B–H bond lengths are 1.23 Å. In the second B3- site, B3- is bonded in a tetrahedral geometry to four H+0.50+ atoms. There is two shorter (1.22 Å) and two longer (1.23 Å) B–H bond length. There are eight inequivalent H+0.50+ sites. In the first H+0.50+ site, H+0.50+ is bonded in a distorted L-shaped geometry to one Ca2+ and one B3- atom. In the second H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Ca2+ and one B3- atom. In the third H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Ca2+ and one B3- atom. In the fourth H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to two equivalent Ca2+ and one B3- atom. In the fifth H+0.50+ site, H+0.50+ is bonded in a distorted L-shaped geometry to one Ca2+ and one B3- atom. In the sixth H+0.50+ site, H+0.50+ is bonded in a distorted water-like geometry to one Ca2+ and one B3- atom. In the seventh H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to two equivalent Ca2+ and one B3- atom. In the eighth H+0.50+ site, H+0.50+ is bonded in a distorted water-like geometry to one Ca2+ and one B3- atom.

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Materials Data on Ca(H2N)2 by Materials Project

Ca(NH2)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four calcium;azanide molecules. Ca2+ is bonded in a 2-coordinate geometry to two N3- atoms. There are one shorter (2.45 Å) and one longer (2.49 Å) Ca–N bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms. Both N–H bond lengths are 1.03 Å. In the second N3- site, N3- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms. Both N–H bond lengths are 1.03 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom.

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Materials Data on Ca(HoSe2)2 by Materials Project

Ca(HoSe2)2 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. Ca2+ is bonded to six Se2- atoms to form CaSe6 octahedra that share corners with six equivalent HoSe6 octahedra, edges with two equivalent CaSe6 octahedra, and edges with six HoSe6 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are two shorter (2.95 Å) and four longer (3.00 Å) Ca–Se bond lengths. There are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded to six Se2- atoms to form HoSe6 octahedra that share edges with four equivalent CaSe6 octahedra and edges with six HoSe6 octahedra. There are four shorter (2.86 Å) and two longer (2.87 Å) Ho–Se bond lengths. In the second Ho3+ site, Ho3+ is bonded to six Se2- atoms to form HoSe6 octahedra that share corners with six equivalent CaSe6 octahedra, edges with two equivalent CaSe6 octahedra, and edges with six HoSe6 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are two shorter (2.82 Å) and four longer (2.89 Å) Ho–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Ho3+ atoms. In the second Se2- site, Se2- is bonded to two equivalent Ca2+ and three Ho3+ atoms to form a mixture of corner and edge-sharing SeCa2Ho3 square pyramids.

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Materials Data on Ca(CeTe2)2 by Materials Project

Ca(CeTe2)2 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Ca2+ is bonded to eight equivalent Te2- atoms to form distorted CaTe8 hexagonal bipyramids that share corners with eight equivalent CeTe8 hexagonal bipyramids, edges with four equivalent CaTe8 hexagonal bipyramids, and faces with eight equivalent CeTe8 hexagonal bipyramids. There are four shorter (3.20 Å) and four longer (3.45 Å) Ca–Te bond lengths. Ce3+ is bonded to eight equivalent Te2- atoms to form distorted CeTe8 hexagonal bipyramids that share corners with four equivalent CaTe8 hexagonal bipyramids, corners with four equivalent CeTe8 hexagonal bipyramids, edges with four equivalent CeTe8 hexagonal bipyramids, faces with four equivalent CaTe8 hexagonal bipyramids, and faces with four equivalent CeTe8 hexagonal bipyramids. There are a spread of Ce–Te bond distances ranging from 3.22–3.42 Å. Te2- is bonded in a 6-coordinate geometry to two equivalent Ca2+ and four equivalent Ce3+ atoms.

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Materials Data on Ca(PPd)2 by Materials Project

Ca(PdP)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ca2+ is bonded to eight equivalent P3- atoms to form CaP8 hexagonal bipyramids that share corners with sixteen equivalent PdP4 tetrahedra, edges with four equivalent CaP8 hexagonal bipyramids, edges with eight equivalent PdP4 tetrahedra, and faces with four equivalent CaP8 hexagonal bipyramids. All Ca–P bond lengths are 3.15 Å. Pd2+ is bonded to four equivalent P3- atoms to form PdP4 tetrahedra that share corners with eight equivalent CaP8 hexagonal bipyramids, corners with four equivalent PdP4 tetrahedra, edges with four equivalent CaP8 hexagonal bipyramids, and edges with four equivalent PdP4 tetrahedra. All Pd–P bond lengths are 2.49 Å. P3- is bonded in a 9-coordinate geometry to four equivalent Ca2+, four equivalent Pd2+, and one P3- atom. The P–P bond length is 2.18 Å.

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Materials Data on Ca(MnP)2 by Materials Project

Ca(MnP)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Ca2+ is bonded to six equivalent P3- atoms to form CaP6 octahedra that share corners with twelve equivalent MnP4 tetrahedra, edges with six equivalent CaP6 octahedra, and edges with six equivalent MnP4 tetrahedra. All Ca–P bond lengths are 2.91 Å. Mn2+ is bonded to four equivalent P3- atoms to form MnP4 tetrahedra that share corners with six equivalent CaP6 octahedra, corners with six equivalent MnP4 tetrahedra, edges with three equivalent CaP6 octahedra, and edges with three equivalent MnP4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–49°. There are one shorter (2.27 Å) and three longer (2.30 Å) Mn–P bond lengths. P3- is bonded in a 7-coordinate geometry to three equivalent Ca2+ and four equivalent Mn2+ atoms.

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Materials Data on Ca(SiAu)2 by Materials Project

Ca(AuSi)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight equivalent Au1- atoms. All Ca–Au bond lengths are 3.34 Å. Au1- is bonded in a 4-coordinate geometry to four equivalent Ca2+ and four equivalent Si atoms. All Au–Si bond lengths are 2.58 Å. Si is bonded in a 5-coordinate geometry to four equivalent Au1- and one Si atom. The Si–Si bond length is 2.32 Å.

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Materials Data on Ca(GaO2)2 by Materials Project

CaGa2O4 is Chalcostibite-like structured and 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 5-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.66 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.28–2.69 Å. There are four inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.85–1.89 Å. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.85–1.89 Å. In the third Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. There is two shorter (1.87 Å) and two longer (1.88 Å) Ga–O bond length. In the fourth Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.85–1.88 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to two Ca2+ and two Ga3+ atoms to form distorted corner-sharing OCa2Ga2 tetrahedra. In the second O2- site, O2- is bonded to two Ca2+ and two Ga3+ atoms to form a mixture of distorted edge and corner-sharing OCa2Ga2 trigonal pyramids. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two Ga3+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Ca2+ and two Ga3+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two Ga3+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two Ga3+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two Ga3+ atoms. In the eighth O2- site, O2- is bonded to two Ca2+ and two Ga3+ atoms to form a mixture of distorted edge and corner-sharing OCa2Ga2 tetrahedra.

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Materials Data on Ca(CuP)2 by Materials Project

Ca(CuP)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ca2+ is bonded to eight equivalent P3- atoms to form CaP8 hexagonal bipyramids that share corners with sixteen equivalent CuP4 tetrahedra, edges with four equivalent CaP8 hexagonal bipyramids, edges with eight equivalent CuP4 tetrahedra, and faces with four equivalent CaP8 hexagonal bipyramids. All Ca–P bond lengths are 3.07 Å. Cu2+ is bonded to four equivalent P3- atoms to form CuP4 tetrahedra that share corners with eight equivalent CaP8 hexagonal bipyramids, corners with four equivalent CuP4 tetrahedra, edges with four equivalent CaP8 hexagonal bipyramids, and edges with four equivalent CuP4 tetrahedra. All Cu–P bond lengths are 2.39 Å. P3- is bonded in a 9-coordinate geometry to four equivalent Ca2+, four equivalent Cu2+, and one P3- atom. The P–P bond length is 2.31 Å.

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