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Materials Data on Ca2Ga7Au by Materials Project

Ca2AuGa7 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 8-coordinate geometry to four equivalent Au and twelve Ga atoms. All Ca–Au bond lengths are 3.27 Å. There are four shorter (3.28 Å) and eight longer (3.55 Å) Ca–Ga bond lengths. In the second Ca site, Ca is bonded in a 8-coordinate geometry to sixteen Ga atoms. There are a spread of Ca–Ga bond distances ranging from 3.26–3.53 Å. Au is bonded in a 9-coordinate geometry to four equivalent Ca and five Ga atoms. There are one shorter (2.52 Å) and four longer (2.66 Å) Au–Ga bond lengths. There are five inequivalent Ga sites. In the first Ga site, Ga is bonded in a distorted water-like geometry to four Ca, two equivalent Au, and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.65 Å. In the second Ga site, Ga is bonded to four Ca and eight Ga atoms to form a mixture of distorted face and corner-sharing GaCa4Ga8 cuboctahedra. There are a spread of Ga–Ga bond distances ranging from 2.64–3.02 Å. In the third Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Ca and five Ga atoms. The Ga–Ga bond length is 2.49 Å. In the fourth Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Ca and five Ga atoms. In the fifth Ga site, Ga is bonded in a distorted single-bond geometry to four equivalent Ca, one Au, and four equivalent Ga atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Ca2Mg by Materials Project

Ca2Mg crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded to twelve Ca atoms to form a mixture of corner, edge, and face-sharing CaCa12 cuboctahedra. There are six shorter (3.79 Å) and six longer (3.88 Å) Ca–Ca bond lengths. In the second Ca site, Ca is bonded to three equivalent Ca and three equivalent Mg atoms to form distorted CaCa3Mg3 cuboctahedra that share corners with eighteen CaCa12 cuboctahedra, edges with twelve CaCa12 cuboctahedra, and faces with two CaCa3Mg3 cuboctahedra. All Ca–Mg bond lengths are 3.50 Å. In the third Ca site, Ca is bonded to six equivalent Mg atoms to form distorted CaMg6 cuboctahedra that share corners with twelve equivalent CaCa3Mg3 cuboctahedra, edges with six equivalent CaMg6 cuboctahedra, and faces with two equivalent CaCa3Mg3 cuboctahedra. All Ca–Mg bond lengths are 3.56 Å. Mg is bonded in a 6-coordinate geometry to six Ca atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Ca2Al3Si3O13 by Materials Project

Ca2Al3Si3O13 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.67 Å. In the second Ca site, Ca is bonded in a 1-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.23–2.75 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to six O atoms to form AlO6 octahedra that share a cornercorner with one AlO4 tetrahedra, corners with four SiO4 tetrahedra, and edges with two equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.86–2.05 Å. In the second Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with two equivalent AlO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Al–O bond distances ranging from 1.75–1.83 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent AlO6 octahedra, a cornercorner with one AlO4 tetrahedra, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent AlO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Si–O bond distances ranging from 1.60–1.65 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four equivalent AlO6 octahedra and corners with two equivalent AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–48°. There is one shorter (1.65 Å) and three longer (1.66 Å) Si–O bond length. There are ten inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Al, and one Si atom. In the second O site, O is bonded in a 4-coordinate geometry to one Ca, two equivalent Al, and one Si atom. In the third O site, O is bonded in a 3-coordinate geometry to two Ca and one Si atom. In the fourth O site, O is bonded in a 2-coordinate geometry to two equivalent Ca, one Al, and one Si atom. In the fifth O site, O is bonded in a linear geometry to one Al and one Si atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the seventh O site, O is bonded in a 4-coordinate geometry to one Ca, two equivalent Al, and one Si atom. In the eighth O site, O is bonded in a 4-coordinate geometry to two Ca, one Al, and one Si atom. In the ninth O site, O is bonded in a distorted water-like geometry to one Ca and two equivalent Al atoms. In the tenth O site, O is bonded in a trigonal planar geometry to three Al atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Ca10VP5(O12F)2 by Materials Project

Ca10VP5(O12F)2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are eight inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Ca–O bond distances ranging from 2.37–2.74 Å. The Ca–F bond length is 2.32 Å. In the second Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.88 Å. In the third Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.42–2.88 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Ca–O bond distances ranging from 2.38–2.73 Å. The Ca–F bond length is 2.33 Å. In the fifth Ca2+ site, Ca2+ is bonded to six O2- and one F1- atom to form distorted CaO6F pentagonal bipyramids that share a cornercorner with one CaO6F pentagonal bipyramid, corners with four PO4 tetrahedra, and an edgeedge with one VO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.39–2.59 Å. The Ca–F bond length is 2.35 Å. In the sixth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Ca–O bond distances ranging from 2.38–2.75 Å. The Ca–F bond length is 2.32 Å. In the seventh Ca2+ site, Ca2+ is bonded to six O2- and one F1- atom to form distorted CaO6F pentagonal bipyramids that share a cornercorner with one CaO6F pentagonal bipyramid, a cornercorner with one VO4 tetrahedra, corners with three PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.38–2.65 Å. The Ca–F bond length is 2.34 Å. In the eighth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Ca–O bond distances ranging from 2.32–2.83 Å. The Ca–F bond length is 2.31 Å. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one CaO6F pentagonal bipyramid and an edgeedge with one CaO6F pentagonal bipyramid. There is two shorter (1.72 Å) and two longer (1.74 Å) V–O bond length. There are five inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CaO6F pentagonal bipyramids. There is three shorter (1.55 Å) and one longer (1.57 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CaO6F pentagonal bipyramids. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CaO6F pentagonal bipyramid and an edgeedge with one CaO6F pentagonal bipyramid. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two CaO6F pentagonal bipyramids. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. In the fifth P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. All P–O bond lengths are 1.56 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one V5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one V5+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one V5+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to three Ca2+ atoms. In the second F1- site, F1- is bonded in a trigonal planar geometry to three Ca2+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Ca2SiO4F by Materials Project

Ca2SiO4F crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 8-coordinate geometry to six O and two equivalent F atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.70 Å. There are one shorter (2.27 Å) and one longer (2.33 Å) Ca–F bond lengths. In the second Ca site, Ca is bonded in a 7-coordinate geometry to six O and two equivalent F atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.95 Å. There are one shorter (2.37 Å) and one longer (2.50 Å) Ca–F bond lengths. Si is bonded in a tetrahedral geometry to four O atoms. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. There are four inequivalent O sites. In the first O site, O is bonded to three Ca and one Si atom to form distorted OCa3Si trigonal pyramids that share corners with four equivalent FCa4 tetrahedra, an edgeedge with one FCa4 tetrahedra, and an edgeedge with one OCa3Si trigonal pyramid. In the second O site, O is bonded in a 4-coordinate geometry to three Ca and one Si atom. In the third O site, O is bonded in a distorted single-bond geometry to four Ca and one Si atom. In the fourth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Ca and one Si atom. F is bonded to four Ca atoms to form distorted FCa4 tetrahedra that share corners with two equivalent FCa4 tetrahedra, corners with four equivalent OCa3Si trigonal pyramids, an edgeedge with one FCa4 tetrahedra, and an edgeedge with one OCa3Si trigonal pyramid.

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Materials Data on Ca2(ZnAu3)3 by Materials Project

Ca2(Au3Zn)3 crystallizes in the orthorhombic C222 space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded in a 12-coordinate geometry to twelve Au atoms. There are a spread of Ca–Au bond distances ranging from 2.98–3.40 Å. In the second Ca site, Ca is bonded in a 12-coordinate geometry to twelve Au atoms. There are a spread of Ca–Au bond distances ranging from 2.98–3.40 Å. In the third Ca site, Ca is bonded in a 12-coordinate geometry to twelve Au atoms. There are a spread of Ca–Au bond distances ranging from 2.98–3.40 Å. There are five inequivalent Au sites. In the first Au site, Au is bonded in a 11-coordinate geometry to three Ca, six Au, and two equivalent Zn atoms. There are a spread of Au–Au bond distances ranging from 2.85–2.93 Å. Both Au–Zn bond lengths are 2.93 Å. In the second Au site, Au is bonded in a 11-coordinate geometry to three Ca, four Au, and four Zn atoms. There are two shorter (2.81 Å) and two longer (2.84 Å) Au–Au bond lengths. All Au–Zn bond lengths are 2.91 Å. In the third Au site, Au is bonded in a 11-coordinate geometry to three Ca, four Au, and four Zn atoms. Both Au–Au bond lengths are 2.81 Å. All Au–Zn bond lengths are 2.91 Å. In the fourth Au site, Au is bonded in a 11-coordinate geometry to three equivalent Ca, five Au, and three Zn atoms. There are a spread of Au–Au bond distances ranging from 2.85–2.95 Å. There are a spread of Au–Zn bond distances ranging from 2.78–2.93 Å. In the fifth Au site, Au is bonded in a linear geometry to eight Au and two equivalent Zn atoms. Both Au–Zn bond lengths are 2.69 Å. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded in a 10-coordinate geometry to eight Au and two equivalent Zn atoms. Both Zn–Zn bond lengths are 2.69 Å. In the second Zn site, Zn is bonded in a 10-coordinate geometry to ten Au atoms. In the third Zn site, Zn is bonded in a 10-coordinate geometry to eight Au and two equivalent Zn atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Ca2(ZnSn2)3 by Materials Project

Ca2Zn3Sn6 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 2-coordinate geometry to six Zn and eight Sn atoms. There are four shorter (3.43 Å) and two longer (3.49 Å) Ca–Zn bond lengths. There are a spread of Ca–Sn bond distances ranging from 3.29–3.51 Å. In the second Ca site, Ca is bonded in a 2-coordinate geometry to six Zn and eight Sn atoms. There are two shorter (3.50 Å) and four longer (3.58 Å) Ca–Zn bond lengths. There are a spread of Ca–Sn bond distances ranging from 3.29–3.54 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded in a 4-coordinate geometry to four Ca and four Sn atoms. There are two shorter (2.79 Å) and two longer (2.85 Å) Zn–Sn bond lengths. In the second Zn site, Zn is bonded in a 9-coordinate geometry to four Ca and five Sn atoms. There are one shorter (2.66 Å) and four longer (2.75 Å) Zn–Sn bond lengths. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 1-coordinate geometry to two Ca, one Zn, and three equivalent Sn atoms. There are a spread of Sn–Sn bond distances ranging from 2.93–2.96 Å. In the second Sn site, Sn is bonded in a 9-coordinate geometry to four Ca and five Zn atoms. In the third Sn site, Sn is bonded in a 8-coordinate geometry to four Ca and four equivalent Zn atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Ca3Ge2Au9 by Materials Project

Ca3Au9Ge2 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 6-coordinate geometry to twelve Au and three equivalent Ge atoms. There are a spread of Ca–Au bond distances ranging from 3.17–3.63 Å. There are two shorter (3.21 Å) and one longer (3.39 Å) Ca–Ge bond lengths. In the second Ca site, Ca is bonded in a 8-coordinate geometry to eight Au atoms. There are a spread of Ca–Au bond distances ranging from 3.10–3.30 Å. There are five inequivalent Au sites. In the first Au site, Au is bonded in a 12-coordinate geometry to two equivalent Ca, six Au, and one Ge atom. There are a spread of Au–Au bond distances ranging from 2.90–3.00 Å. The Au–Ge bond length is 2.78 Å. In the second Au site, Au is bonded in a 1-coordinate geometry to four Ca, five Au, and one Ge atom. There are one shorter (2.79 Å) and two longer (2.84 Å) Au–Au bond lengths. The Au–Ge bond length is 2.58 Å. In the third Au site, Au is bonded in a 10-coordinate geometry to four Ca, four Au, and two equivalent Ge atoms. There are one shorter (2.93 Å) and one longer (3.04 Å) Au–Au bond lengths. Both Au–Ge bond lengths are 2.59 Å. In the fourth Au site, Au is bonded in a 1-coordinate geometry to four Ca, three Au, and one Ge atom. The Au–Ge bond length is 2.52 Å. In the fifth Au site, Au is bonded to four equivalent Ca and eight Au atoms to form face-sharing AuCa4Au8 cuboctahedra. Ge is bonded in a 4-coordinate geometry to three equivalent Ca and five Au atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Ca2Mg by Materials Project

Ca2Mg crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded to six Ca and six equivalent Mg atoms to form distorted CaCa6Mg6 cuboctahedra that share corners with twelve CaCa8Mg4 cuboctahedra, edges with eleven equivalent CaCa8Mg4 cuboctahedra, and faces with fourteen CaCa6Mg6 cuboctahedra. There are two shorter (3.61 Å) and four longer (3.75 Å) Ca–Ca bond lengths. There are two shorter (3.59 Å) and four longer (3.68 Å) Ca–Mg bond lengths. In the second Ca site, Ca is bonded to eight Ca and four equivalent Mg atoms to form a mixture of distorted corner, edge, and face-sharing CaCa8Mg4 cuboctahedra. There are four shorter (3.62 Å) and two longer (3.75 Å) Ca–Ca bond lengths. There are two shorter (3.52 Å) and two longer (3.71 Å) Ca–Mg bond lengths. Mg is bonded in a 10-coordinate geometry to ten Ca atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Ca3Zn by Materials Project

Ca3Zn is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a distorted square co-planar geometry to eight equivalent Ca and four equivalent Zn atoms. All Ca–Ca bond lengths are 3.64 Å. All Ca–Zn bond lengths are 3.55 Å. In the second Ca site, Ca is bonded to eight Ca and four equivalent Zn atoms to form distorted CaCa8Zn4 cuboctahedra that share corners with twelve equivalent CaCa8Zn4 cuboctahedra, edges with eight equivalent CaCa8Zn4 cuboctahedra, edges with eight equivalent ZnCa12 cuboctahedra, faces with four equivalent ZnCa12 cuboctahedra, and faces with ten equivalent CaCa8Zn4 cuboctahedra. All Ca–Ca bond lengths are 3.55 Å. All Ca–Zn bond lengths are 3.64 Å. Zn is bonded to twelve Ca atoms to form ZnCa12 cuboctahedra that share corners with four equivalent ZnCa12 cuboctahedra, edges with eight equivalent ZnCa12 cuboctahedra, edges with sixteen equivalent CaCa8Zn4 cuboctahedra, faces with four equivalent ZnCa12 cuboctahedra, and faces with eight equivalent CaCa8Zn4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca10Ge6F by Materials Project

Ca10Ge6F crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded in a rectangular see-saw-like geometry to four equivalent Ge atoms. All Ca–Ge bond lengths are 3.09 Å. In the second Ca site, Ca is bonded in a single-bond geometry to five Ge and one F atom. There are a spread of Ca–Ge bond distances ranging from 3.15–3.25 Å. The Ca–F bond length is 2.35 Å. In the third Ca site, Ca is bonded to five Ge atoms to form a mixture of distorted edge and corner-sharing CaGe5 trigonal bipyramids. There are three shorter (3.10 Å) and two longer (3.26 Å) Ca–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to eight Ca atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to eight Ca and one Ge atom. The Ge–Ge bond length is 2.59 Å. F is bonded in a tetrahedral geometry to four equivalent Ca atoms.

36 MATERIALS SCIENCE↗
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Materials Data on CaCrO6 by Materials Project

CaCrO6 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded to six O atoms to form distorted CaO6 octahedra that share corners with four equivalent CrO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.31–2.55 Å. In the second Ca site, Ca is bonded in a 4-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.28–2.87 Å. Cr is bonded to four O atoms to form CrO4 tetrahedra that share corners with two equivalent CaO6 octahedra. The corner-sharing octahedra tilt angles range from 27–57°. There are a spread of Cr–O bond distances ranging from 1.63–1.78 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Ca, one Cr, and one O atom. The O–O bond length is 1.70 Å. In the second O site, O is bonded in a bent 150 degrees geometry to one Ca and one Cr atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Ca and one Cr atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to two Ca atoms. In the fifth O site, O is bonded in a 4-coordinate geometry to two Ca and two equivalent O atoms. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Ca and one Cr atom. In the seventh O site, O is bonded in a 1-coordinate geometry to one Ca and one O atom. The O–O bond length is 1.26 Å.

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Materials Data on CaHg(IO2)4 by Materials Project

Ca(O2I)4Hg crystallizes in the tetragonal P4_2/mbc space group. The structure is three-dimensional and consists of eight mercury molecules and one Ca(O2I)4 framework. In the Ca(O2I)4 framework, there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are four shorter (2.44 Å) and four longer (2.53 Å) Ca–O bond lengths. In the second Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are four shorter (2.51 Å) and four longer (2.69 Å) Ca–O bond lengths. There are four inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Ca and one I atom. The O–I bond length is 1.83 Å. In the second O site, O is bonded in a distorted trigonal planar geometry to one Ca and two I atoms. There are one shorter (1.89 Å) and one longer (2.52 Å) O–I bond lengths. In the third O site, O is bonded in a bent 120 degrees geometry to one Ca and one I atom. The O–I bond length is 1.89 Å. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Ca and one I atom. The O–I bond length is 1.84 Å. There are three inequivalent I sites. In the first I site, I is bonded in a water-like geometry to two equivalent O atoms. In the second I site, I is bonded in a water-like geometry to two equivalent O atoms. In the third I site, I is bonded in a distorted water-like geometry to three O atoms.

36 MATERIALS SCIENCE↗
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Materials Data on CaAl2Si4(ClO4)3 by Materials Project

(CaAl2Si4O12)2(Cl2)3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional and consists of two chlorane molecules and one CaAl2Si4O12 framework. In the CaAl2Si4O12 framework, there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Ca–O bond distances ranging from 2.20–2.62 Å. In the second Ca site, Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.97 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.72–1.83 Å. In the second Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.76 Å. There are four inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There is three shorter (1.63 Å) and one longer (1.64 Å) Si–O bond length. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.57–1.68 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.58–1.70 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.58–1.71 Å. There are fourteen inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Ca and two Al atoms. In the second O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Ca and two Si atoms. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Ca and two equivalent Si atoms. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the eighth O site, O is bonded in a linear geometry to one Al and one Si atom. In the ninth O site, O is bonded in a linear geometry to two Si atoms. In the tenth O site, O is bonded in a linear geometry to one Al and one Si atom. In the eleventh O site, O is bonded in a 3-coordinate geometry to one Ca, one Al, and one Si atom. In the twelfth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Ca and two equivalent Al atoms. In the thirteenth O site, O is bonded in a distorted trigonal planar geometry to one Ca and two Si atoms. In the fourteenth O site, O is bonded in a distorted trigonal planar geometry to one Ca and two equivalent Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca10Si6F by Materials Project

Ca10Si6F crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded in a single-bond geometry to five Si and one F atom. There are two shorter (3.12 Å) and three longer (3.21 Å) Ca–Si bond lengths. The Ca–F bond length is 2.35 Å. In the second Ca site, Ca is bonded to five Si atoms to form a mixture of distorted edge and corner-sharing CaSi5 trigonal bipyramids. There are a spread of Ca–Si bond distances ranging from 3.07–3.23 Å. In the third Ca site, Ca is bonded in a rectangular see-saw-like geometry to four equivalent Si atoms. All Ca–Si bond lengths are 3.08 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 8-coordinate geometry to eight Ca atoms. In the second Si site, Si is bonded in a 9-coordinate geometry to eight Ca and one Si atom. The Si–Si bond length is 2.42 Å. F is bonded in a tetrahedral geometry to four equivalent Ca atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2Al2FeSi3O13 by Materials Project

Ca2FeAl2Si3O13 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.57 Å. In the second Ca site, Ca is bonded in a 1-coordinate geometry to ten O atoms. There are a spread of Ca–O bond distances ranging from 2.28–3.06 Å. Fe is bonded to six O atoms to form distorted FeO6 octahedra that share corners with five SiO4 tetrahedra and edges with two equivalent AlO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.92–2.33 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four SiO4 tetrahedra, edges with two equivalent FeO6 octahedra, and edges with two equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.84–2.01 Å. In the second Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four SiO4 tetrahedra and edges with two equivalent AlO6 octahedra. There is four shorter (1.86 Å) and two longer (1.98 Å) Al–O bond length. There are three inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent FeO6 octahedra, corners with two equivalent AlO6 octahedra, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There is one shorter (1.60 Å) and three longer (1.66 Å) Si–O bond length. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with two equivalent AlO6 octahedra, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–53°. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent FeO6 octahedra and corners with four AlO6 octahedra. The corner-sharing octahedra tilt angles range from 47–53°. There is three shorter (1.65 Å) and one longer (1.68 Å) Si–O bond length. There are ten inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two equivalent Al and one Si atom. In the second O site, O is bonded in a distorted trigonal planar geometry to two Ca and one Si atom. In the third O site, O is bonded in a bent 150 degrees geometry to two equivalent Ca, one Fe, and one Si atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the fifth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Ca and two equivalent Al atoms. In the sixth O site, O is bonded to one Ca, one Fe, one Al, and one Si atom to form a mixture of distorted corner and edge-sharing OCaAlFeSi tetrahedra. In the seventh O site, O is bonded in a 4-coordinate geometry to two equivalent Ca, one Fe, and one Si atom. In the eighth O site, O is bonded in a 3-coordinate geometry to two Ca, one Al, and one Si atom. In the ninth O site, O is bonded in a trigonal non-coplanar geometry to one Fe and two equivalent Al atoms. In the tenth O site, O is bonded in a 4-coordinate geometry to one Ca, two equivalent Al, and one Si atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2AlZn16 by Materials Project

Ca2Zn16Al crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 1-coordinate geometry to nineteen Zn atoms. There are a spread of Ca–Zn bond distances ranging from 3.14–3.49 Å. In the second Ca site, Ca is bonded in a 10-coordinate geometry to eighteen Zn and one Al atom. There are a spread of Ca–Zn bond distances ranging from 3.22–3.49 Å. The Ca–Al bond length is 3.16 Å. There are five inequivalent Zn sites. In the first Zn site, Zn is bonded to three Ca, eight Zn, and one Al atom to form a mixture of distorted edge, corner, and face-sharing ZnCa3AlZn8 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.61–2.76 Å. The Zn–Al bond length is 2.88 Å. In the second Zn site, Zn is bonded to three Ca and nine Zn atoms to form a mixture of distorted edge, corner, and face-sharing ZnCa3Zn9 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.66–2.87 Å. In the third Zn site, Zn is bonded in a 12-coordinate geometry to two Ca, nine Zn, and one Al atom. There are a spread of Zn–Zn bond distances ranging from 2.61–3.03 Å. The Zn–Al bond length is 3.02 Å. In the fourth Zn site, Zn is bonded to two Ca, nine Zn, and one Al atom to form a mixture of edge, corner, and face-sharing ZnCa2AlZn9 cuboctahedra. The Zn–Zn bond length is 2.77 Å. The Zn–Al bond length is 2.79 Å. In the fifth Zn site, Zn is bonded in a 2-coordinate geometry to one Ca, twelve Zn, and one Al atom. The Zn–Al bond length is 2.68 Å. Al is bonded in a 2-coordinate geometry to one Ca and thirteen Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3Mg by Materials Project

MgCa3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded to eight equivalent Ca and four equivalent Mg atoms to form CaCa8Mg4 cuboctahedra that share corners with four equivalent CaCa8Mg4 cuboctahedra, corners with eight equivalent MgCa12 cuboctahedra, edges with twenty-four CaCa8Mg4 cuboctahedra, faces with six equivalent MgCa12 cuboctahedra, and faces with twelve CaCa8Mg4 cuboctahedra. All Ca–Ca bond lengths are 3.73 Å. All Ca–Mg bond lengths are 3.72 Å. In the second Ca site, Ca is bonded to eight Ca and four equivalent Mg atoms to form CaCa8Mg4 cuboctahedra that share corners with twelve equivalent CaCa8Mg4 cuboctahedra, edges with eight equivalent MgCa12 cuboctahedra, edges with sixteen CaCa8Mg4 cuboctahedra, faces with four equivalent MgCa12 cuboctahedra, and faces with fourteen CaCa8Mg4 cuboctahedra. All Ca–Ca bond lengths are 3.72 Å. All Ca–Mg bond lengths are 3.73 Å. Mg is bonded to twelve Ca atoms to form MgCa12 cuboctahedra that share corners with four equivalent MgCa12 cuboctahedra, corners with eight equivalent CaCa8Mg4 cuboctahedra, edges with eight equivalent MgCa12 cuboctahedra, edges with sixteen equivalent CaCa8Mg4 cuboctahedra, faces with four equivalent MgCa12 cuboctahedra, and faces with fourteen CaCa8Mg4 cuboctahedra.

36 MATERIALS SCIENCE↗