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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.

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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↗
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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↗
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Materials Data on Ca(SnN)2 by Materials Project

Ca(SnN)2 crystallizes in the tetragonal P-4m2 space group. The structure is two-dimensional and consists of one Ca(SnN)2 sheet oriented in the (0, 0, 1) direction. Ca2+ is bonded to four equivalent N3- atoms to form corner-sharing CaN4 tetrahedra. All Ca–N bond lengths are 2.34 Å. Sn2+ is bonded in a water-like geometry to two equivalent N3- atoms. Both Sn–N bond lengths are 2.14 Å. N3- is bonded to two equivalent Ca2+ and two equivalent Sn2+ atoms to form corner-sharing NCa2Sn2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(CuN)2 by Materials Project

Ca(CuN)2 crystallizes in the tetragonal P-4m2 space group. The structure is two-dimensional and consists of one Ca(CuN)2 sheet oriented in the (0, 0, 1) direction. Ca2+ is bonded to four equivalent N3- atoms to form corner-sharing CaN4 tetrahedra. All Ca–N bond lengths are 2.41 Å. Cu2+ is bonded in a linear geometry to two equivalent N3- atoms. Both Cu–N bond lengths are 1.81 Å. N3- is bonded in a rectangular see-saw-like geometry to two equivalent Ca2+ and two equivalent Cu2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(VN)2 by Materials Project

Ca(VN)2 crystallizes in the tetragonal P-4m2 space group. The structure is two-dimensional and consists of one Ca(VN)2 sheet oriented in the (0, 0, 1) direction. Ca2+ is bonded in a 4-coordinate geometry to four equivalent N3- atoms. All Ca–N bond lengths are 2.32 Å. V2+ is bonded in a bent 120 degrees geometry to two equivalent N3- atoms. Both V–N bond lengths are 1.85 Å. N3- is bonded to two equivalent Ca2+ and two equivalent V2+ atoms to form corner-sharing NCa2V2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(MnN)2 by Materials Project

Ca(MnN)2 crystallizes in the tetragonal P-4m2 space group. The structure is two-dimensional and consists of one Ca(MnN)2 sheet oriented in the (0, 0, 1) direction. Ca2+ is bonded in a 4-coordinate geometry to four equivalent N3- atoms. All Ca–N bond lengths are 2.32 Å. Mn2+ is bonded in a distorted bent 120 degrees geometry to two equivalent N3- atoms. Both Mn–N bond lengths are 1.79 Å. N3- is bonded to two equivalent Ca2+ and two equivalent Mn2+ atoms to form distorted corner-sharing NCa2Mn2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(WN)2 by Materials Project

Ca(WN)2 crystallizes in the tetragonal P-4m2 space group. The structure is two-dimensional and consists of one Ca(WN)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 2.33 Å. W2+ is bonded in a bent 120 degrees geometry to two equivalent N3- atoms. Both W–N bond lengths are 1.92 Å. N3- is bonded to two equivalent Ca2+ and two equivalent W2+ atoms to form corner-sharing NCa2W2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(CoN)2 by Materials Project

Ca(CoN)2 crystallizes in the tetragonal P-4m2 space group. The structure is two-dimensional and consists of one Ca(CoN)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. Co2+ is bonded in a linear geometry to two equivalent N3- atoms. Both Co–N bond lengths are 1.73 Å. N3- is bonded in a rectangular see-saw-like geometry to two equivalent Ca2+ and two equivalent Co2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(FeN)2 by Materials Project

Ca(FeN)2 crystallizes in the tetragonal P-4m2 space group. The structure is two-dimensional and consists of one Ca(FeN)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 2.46 Å. Fe2+ is bonded in a linear geometry to two equivalent N3- atoms. Both Fe–N bond lengths are 1.76 Å. N3- is bonded in a rectangular see-saw-like geometry to two equivalent Ca2+ and two equivalent Fe2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(CrN)2 by Materials Project

Ca(CrN)2 crystallizes in the tetragonal P-4m2 space group. The structure is two-dimensional and consists of one Ca(CrN)2 sheet oriented in the (0, 0, 1) direction. Ca2+ is bonded in a 4-coordinate geometry to four equivalent N3- atoms. All Ca–N bond lengths are 2.31 Å. Cr2+ is bonded in a bent 120 degrees geometry to two equivalent N3- atoms. Both Cr–N bond lengths are 1.81 Å. N3- is bonded to two equivalent Ca2+ and two equivalent Cr2+ atoms to form distorted corner-sharing NCa2Cr2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(CuO2)2 by Materials Project

Ca(CuO2)2 crystallizes in the monoclinic Cm 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 2.26–2.83 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 2.25–2.83 Å. There are four inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded to five O2- atoms to form CuO5 square pyramids that share corners with four CuO6 octahedra and edges with two equivalent CuO5 square pyramids. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of Cu–O bond distances ranging from 1.91–2.06 Å. In the second Cu3+ site, Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with four CuO5 square pyramids and edges with four CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.95–2.05 Å. In the third Cu3+ site, Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with four CuO5 square pyramids and edges with four CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.95–2.06 Å. In the fourth Cu3+ site, Cu3+ is bonded to five O2- atoms to form CuO5 square pyramids that share corners with four CuO6 octahedra and edges with two equivalent CuO5 square pyramids. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of Cu–O bond distances ranging from 1.91–2.07 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and three Cu3+ atoms. In the second O2- site, O2- is bonded to one Ca2+ and three Cu3+ atoms to form distorted OCaCu3 trigonal pyramids that share corners with two equivalent OCa2Cu3 square pyramids, corners with two equivalent OCaCu3 trigonal pyramids, and edges with three OCa2Cu3 square pyramids. In the third O2- site, O2- is bonded to one Ca2+ and three Cu3+ atoms to form distorted OCaCu3 trigonal pyramids that share corners with two equivalent OCa2Cu3 square pyramids, corners with two equivalent OCaCu3 trigonal pyramids, and edges with three OCa2Cu3 square pyramids. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and three Cu3+ atoms. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Ca2+ and two equivalent Cu3+ atoms. In the sixth O2- site, O2- is bonded to two equivalent Ca2+ and three Cu3+ atoms to form OCa2Cu3 square pyramids that share corners with two equivalent OCaCu3 trigonal pyramids, edges with four OCa2Cu3 square pyramids, and edges with three OCaCu3 trigonal pyramids. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Ca2+ and two equivalent Cu3+ atoms. In the eighth O2- site, O2- is bonded to two equivalent Ca2+ and three Cu3+ atoms to form OCa2Cu3 square pyramids that share corners with two equivalent OCaCu3 trigonal pyramids, edges with four OCa2Cu3 square pyramids, and edges with three OCaCu3 trigonal pyramids.

36 MATERIALS SCIENCE↗
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Materials Data on Ca(WO2)2 by Materials Project

Ca(WO2)2 is beta indium sulfide-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to four O2- atoms to form CaO4 tetrahedra that share corners with three equivalent CaO6 octahedra and corners with nine equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 56–65°. There are three shorter (2.27 Å) and one longer (2.32 Å) Ca–O bond lengths. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with three equivalent CaO4 tetrahedra and edges with six equivalent WO6 octahedra. There are three shorter (2.34 Å) and three longer (2.39 Å) Ca–O bond lengths. There are two inequivalent W3+ sites. In the first W3+ site, W3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All W–O bond lengths are 2.02 Å. In the second W3+ site, W3+ is bonded to six O2- atoms to form WO6 octahedra that share corners with three equivalent CaO4 tetrahedra, edges with two equivalent CaO6 octahedra, and edges with four equivalent WO6 octahedra. There are a spread of W–O bond distances ranging from 2.16–2.27 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three W3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent W3+ atoms. In the third O2- site, O2- is bonded to one Ca2+ and three equivalent W3+ atoms to form a mixture of distorted edge and corner-sharing OCaW3 tetrahedra. In the fourth O2- site, O2- is bonded to two Ca2+ and two equivalent W3+ atoms to form distorted OCa2W2 trigonal pyramids that share a cornercorner with one OCaW3 tetrahedra, corners with two equivalent OCa2W2 trigonal pyramids, an edgeedge with one OCaW3 tetrahedra, and edges with two equivalent OCa2W2 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(BiAu3)2 by Materials Project

Ca(Au3Bi)2 is beta-derived structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 12-coordinate geometry to twelve Au1- atoms. There are a spread of Ca–Au bond distances ranging from 3.34–3.38 Å. In the second Ca2+ site, Ca2+ is bonded in a 12-coordinate geometry to twelve Au1- atoms. There are a spread of Ca–Au bond distances ranging from 3.32–3.37 Å. There are six inequivalent Au1- sites. In the first Au1- site, Au1- is bonded to one Ca2+, six Au1-, and five Bi2+ atoms to form a mixture of edge, corner, and face-sharing AuCaBi5Au6 cuboctahedra. There are a spread of Au–Au bond distances ranging from 2.84–2.89 Å. There are a spread of Au–Bi bond distances ranging from 3.29–3.38 Å. In the second Au1- site, Au1- is bonded to two equivalent Ca2+, six Au1-, and four Bi2+ atoms to form a mixture of edge, corner, and face-sharing AuCa2Bi4Au6 cuboctahedra. There are five shorter (2.85 Å) and one longer (2.87 Å) Au–Au bond lengths. There are a spread of Au–Bi bond distances ranging from 3.34–3.39 Å. In the third Au1- site, Au1- is bonded to three Ca2+, six Au1-, and three Bi2+ atoms to form a mixture of edge, corner, and face-sharing AuCa3Bi3Au6 cuboctahedra. There are a spread of Au–Au bond distances ranging from 2.84–2.89 Å. There are two shorter (3.37 Å) and one longer (3.42 Å) Au–Bi bond lengths. In the fourth Au1- site, Au1- is bonded to six Au1- and six Bi2+ atoms to form AuBi6Au6 cuboctahedra that share corners with eighteen AuCaBi5Au6 cuboctahedra, edges with six equivalent AuBi6Au6 cuboctahedra, and faces with eighteen AuCaBi5Au6 cuboctahedra. There are three shorter (3.33 Å) and three longer (3.34 Å) Au–Bi bond lengths. In the fifth Au1- site, Au1- is bonded to three equivalent Ca2+, six Au1-, and three equivalent Bi2+ atoms to form AuCa3Bi3Au6 cuboctahedra that share corners with eighteen AuCa3Bi3Au6 cuboctahedra, edges with six equivalent AuCa3Bi3Au6 cuboctahedra, and faces with eighteen AuCa2Bi4Au6 cuboctahedra. All Au–Bi bond lengths are 3.34 Å. In the sixth Au1- site, Au1- is bonded to three equivalent Ca2+, six Au1-, and three equivalent Bi2+ atoms to form AuCa3Bi3Au6 cuboctahedra that share corners with eighteen AuCa3Bi3Au6 cuboctahedra, edges with six equivalent AuCa3Bi3Au6 cuboctahedra, and faces with eighteen AuCaBi5Au6 cuboctahedra. All Au–Bi bond lengths are 3.36 Å. There are four inequivalent Bi2+ sites. In the first Bi2+ site, Bi2+ is bonded in a 12-coordinate geometry to twelve Au1- atoms. In the second Bi2+ site, Bi2+ is bonded in a 12-coordinate geometry to twelve Au1- atoms. In the third Bi2+ site, Bi2+ is bonded in a 12-coordinate geometry to twelve Au1- atoms. In the fourth Bi2+ site, Bi2+ is bonded in a 12-coordinate geometry to twelve Au1- atoms.

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

Ca(GaP)2 crystallizes in the hexagonal P6_3/mmc space group. The structure is two-dimensional and consists of two Ca(GaP)2 sheets oriented in the (0, 0, 1) direction. Ca2+ is bonded to six equivalent P3- atoms to form edge-sharing CaP6 octahedra. All Ca–P bond lengths are 2.93 Å. Ga2+ is bonded in a trigonal non-coplanar geometry to three equivalent P3- atoms. All Ga–P bond lengths are 2.45 Å. P3- is bonded to three equivalent Ca2+ and three equivalent Ga2+ atoms to form a mixture of edge and corner-sharing PCa3Ga3 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(BH)12 by Materials Project

CaB12H12 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of twenty-four boranediylradical molecules and four Ca(BH)6 clusters. In each Ca(BH)6 cluster, Ca2+ is bonded in a 6-coordinate geometry to six H+0.83+ atoms. There are a spread of Ca–H bond distances ranging from 2.37–2.42 Å. There are three inequivalent B1- sites. In the first B1- site, B1- is bonded in a single-bond geometry to one H+0.83+ atom. The B–H bond length is 1.21 Å. In the second B1- site, B1- is bonded in a single-bond geometry to one H+0.83+ atom. The B–H bond length is 1.21 Å. In the third B1- site, B1- is bonded in a single-bond geometry to one H+0.83+ atom. The B–H bond length is 1.20 Å. There are three inequivalent H+0.83+ sites. In the first H+0.83+ site, H+0.83+ is bonded in a water-like geometry to one Ca2+ and one B1- atom. In the second H+0.83+ site, H+0.83+ is bonded in a distorted water-like geometry to one Ca2+ and one B1- atom. In the third H+0.83+ site, H+0.83+ is bonded in a distorted water-like geometry to one Ca2+ and one B1- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(GaAs)2 by Materials Project

Ca(GaAs)2 crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three Ca(GaAs)2 sheets oriented in the (0, 0, 1) direction. Ca2+ is bonded to six equivalent As3- atoms to form edge-sharing CaAs6 octahedra. All Ca–As bond lengths are 3.03 Å. Ga2+ is bonded in a trigonal non-coplanar geometry to three equivalent As3- atoms. All Ga–As bond lengths are 2.55 Å. As3- is bonded to three equivalent Ca2+ and three equivalent Ga2+ atoms to form a mixture of edge and corner-sharing AsCa3Ga3 octahedra. The corner-sharing octahedral tilt angles are 0°.

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