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DOE OSTI2020

Materials Data on Ca4Fe5(Si3O14)2 by Materials Project

Ca4Fe5(Si3O14)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded to seven O atoms to form distorted CaO7 pentagonal bipyramids that share corners with five SiO4 tetrahedra, edges with three FeO6 octahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.33–2.62 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 2.32–2.51 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with four SiO4 tetrahedra, edges with two equivalent FeO6 octahedra, and an edgeedge with one CaO7 pentagonal bipyramid. There are a spread of Fe–O bond distances ranging from 1.86–2.14 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with four SiO4 tetrahedra, edges with two equivalent FeO6 octahedra, and an edgeedge with one CaO7 pentagonal bipyramid. There are a spread of Fe–O bond distances ranging from 1.85–2.13 Å. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with four SiO4 tetrahedra and edges with two equivalent CaO7 pentagonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.81–2.13 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 four FeO6 octahedra, a cornercorner with one SiO4 tetrahedra, and an edgeedge with one CaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 49–57°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with five FeO6 octahedra and corners with two equivalent CaO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 43–61°. There is three shorter (1.65 Å) and one longer (1.66 Å) Si–O bond length. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with three equivalent CaO7 pentagonal bipyramids, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Si–O bond distances ranging from 1.63–1.70 Å. There are fourteen inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two Fe and one Si atom. In the second O site, O is bonded in a water-like geometry to two Fe atoms. In the third O site, O is bonded in a distorted rectangular see-saw-like geometry to two Ca, one Fe, and one Si atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to two Ca and one Si atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Ca and one Si atom. In the sixth O site, O is bonded in a water-like geometry to two Fe atoms. In the seventh O site, O is bonded in a trigonal planar geometry to one Ca, one Fe, and one Si atom. In the eighth O site, O is bonded in a trigonal planar geometry to one Ca, one Fe, and one Si atom. In the ninth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Ca, two Fe, and one Si atom. In the tenth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Fe, and one Si atom. In the eleventh O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Fe, and one Si atom. In the twelfth O site, O is bonded in a water-like geometry to one Ca and one Fe atom. In the thirteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Ca, one Fe, and one Si atom. In the fourteenth O site, O is bonded in a 3-coordinate geometry to one Ca and two Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2Be4P3O20 by Materials Project

Ca2Be4P3O20 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 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.27–2.83 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 2.25–2.94 Å. There are four inequivalent Be sites. In the first Be site, Be is bonded to four O atoms to form BeO4 tetrahedra that share a cornercorner with one BeO4 tetrahedra and corners with three PO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.57–1.70 Å. In the second Be site, Be is bonded to four O atoms to form BeO4 tetrahedra that share corners with two BeO4 tetrahedra and corners with two PO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.60–1.65 Å. In the third Be site, Be is bonded to four O atoms to form BeO4 tetrahedra that share corners with two BeO4 tetrahedra and corners with two PO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.60–1.64 Å. In the fourth Be site, Be is bonded to four O atoms to form BeO4 tetrahedra that share a cornercorner with one BeO4 tetrahedra and corners with three PO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.57–1.69 Å. There are three inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three BeO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three BeO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four BeO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.57 Å. There are twenty inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Ca, one Be, and one P atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Ca, one Be, and one P atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Be and one P atom. In the fourth O site, O is bonded in a 3-coordinate geometry to two equivalent Ca and one P atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Be, and one P atom. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca, one Be, and one P atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Be and one P atom. In the eighth O site, O is bonded in a 2-coordinate geometry to two equivalent Ca and one P atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to one Be and one P atom. In the tenth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Be, and one P atom. In the eleventh O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Be, and one P atom. In the twelfth O site, O is bonded in a bent 150 degrees geometry to one Be and one P atom. In the thirteenth O site, O is bonded in a bent 120 degrees geometry to two Be atoms. In the fourteenth O site, O is bonded in a bent 120 degrees geometry to two Be atoms. In the fifteenth O site, O is bonded in a bent 150 degrees geometry to two Be atoms. In the sixteenth O site, O is bonded in a single-bond geometry to one Ca atom. In the seventeenth O site, O is bonded in a bent 120 degrees geometry to one Ca and one O atom. The O–O bond length is 1.23 Å. In the eighteenth O site, O is bonded in a bent 120 degrees geometry to one Ca and one O atom. The O–O bond length is 1.23 Å. In the nineteenth O site, O is bonded in a distorted single-bond geometry to one O atom. In the twentieth O site, O is bonded in a single-bond geometry to one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaAl2(SiO5)2 by Materials Project

CaAl2(SiO5)2 crystallizes in the orthorhombic P2_12_12_1 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 2.29–2.82 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 2.35–2.72 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.72–1.79 Å. In the second Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.79 Å. In the third Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.72–1.82 Å. In the fourth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There is three shorter (1.75 Å) and one longer (1.76 Å) Al–O bond length. There are four inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO4 tetrahedra. There is one shorter (1.61 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 corners with four AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.69 Å. There are twenty inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Ca, one Al, and one Si atom. In the second O site, O is bonded in a 3-coordinate geometry to one Ca, one Al, and one Si atom. In the third O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Al, and one Si atom. In the fourth O site, O is bonded in a 3-coordinate geometry to one Ca, one Al, and one Si atom. In the fifth O site, O is bonded in a 3-coordinate geometry to one Ca, one Al, and one Si atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the seventh O site, O is bonded in a 3-coordinate geometry to one Ca, one Al, and one Si atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the ninth O site, O is bonded in a 3-coordinate geometry to one Ca, one Al, and one Si atom. In the tenth O site, O is bonded in a bent 120 degrees geometry to one Al and one Si atom. In the eleventh O site, O is bonded in a bent 120 degrees geometry to one Al and one Si atom. In the twelfth O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the fourteenth O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the fifteenth O site, O is bonded in a 3-coordinate geometry to one Ca, one Al, and one Si atom. In the sixteenth O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the seventeenth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Ca and one O atom. The O–O bond length is 1.24 Å. In the eighteenth O site, O is bonded in a single-bond geometry to one O atom. In the nineteenth O site, O is bonded in a distorted trigonal planar geometry to two Ca and one O atom. The O–O bond length is 1.24 Å. In the twentieth O site, O is bonded in a 2-coordinate geometry to one Ca and one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca6Si6O19 by Materials Project

Ca6Si6O19 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded to six O atoms to form distorted CaO6 octahedra that share corners with five SiO4 tetrahedra and edges with two equivalent CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.31–2.45 Å. In the second 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 2.32–2.74 Å. In the third 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 2.31–2.77 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 a cornercorner with one CaO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Si–O bond distances ranging from 1.60–1.65 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent CaO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–64°. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent CaO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–64°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one Ca and two Si atoms. In the second O site, O is bonded to three Ca and one Si atom to form a mixture of distorted corner and edge-sharing OCa3Si trigonal pyramids. In the third O site, O is bonded to three Ca and one Si atom to form a mixture of distorted corner and edge-sharing OCa3Si trigonal pyramids. In the fourth O site, O is bonded to three Ca and one Si atom to form a mixture of corner and edge-sharing OCa3Si tetrahedra. In the fifth O site, O is bonded in a linear geometry to two equivalent Si atoms. 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 trigonal non-coplanar geometry to three Ca atoms. In the eighth O site, O is bonded in a 4-coordinate geometry to three Ca and one Si atom. In the ninth O site, O is bonded in a 4-coordinate geometry to three Ca and one Si atom. In the tenth O site, O is bonded in a 2-coordinate geometry to one Ca and two Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca6As4PO35 by Materials Project

Ca6As4PO35 crystallizes in the trigonal R3c space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first 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 2.26–3.02 Å. In the second 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 2.26–2.98 Å. There are two inequivalent As sites. In the first As site, As is bonded in a tetrahedral geometry to four O atoms. There are a spread of As–O bond distances ranging from 1.70–1.76 Å. In the second As site, As is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.72 Å) and one longer (1.78 Å) As–O bond length. P is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.55 Å) and one longer (1.59 Å) P–O bond length. There are thirteen inequivalent O sites. In the first O site, O is bonded in a trigonal non-coplanar geometry to two Ca and one As atom. In the second O site, O is bonded in a distorted tetrahedral geometry to three equivalent Ca and one P atom. In the third O site, O is bonded in a 2-coordinate geometry to two Ca and one P atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to two O atoms. There is one shorter (1.29 Å) and one longer (1.30 Å) O–O bond length. In the fifth O site, O is bonded in a distorted trigonal planar geometry to two Ca and one As atom. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and one O atom. In the seventh O site, O is bonded in a distorted single-bond geometry to one Ca and one As atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to one Ca and one As atom. In the ninth O site, O is bonded in a distorted single-bond geometry to one Ca and one O atom. The O–O bond length is 1.94 Å. In the tenth O site, O is bonded in a bent 150 degrees geometry to one Ca and one O atom. In the eleventh O site, O is bonded in a bent 120 degrees geometry to one Ca and one As atom. In the twelfth O site, O is bonded in a 3-coordinate geometry to two Ca and one O atom. In the thirteenth O site, O is bonded in a single-bond geometry to one As atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca7Ge6 by Materials Project

Ca7Ge6 is delta Molybdenum Boride-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Ca sites. In the first Ca site, Ca is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Ca–Ge bond distances ranging from 2.99–3.17 Å. In the second Ca site, Ca is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Ca–Ge bond distances ranging from 3.16–3.50 Å. In the third Ca site, Ca is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Ca–Ge bond distances ranging from 3.08–3.37 Å. In the fourth Ca site, Ca is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Ca–Ge bond distances ranging from 2.96–3.47 Å. There are four inequivalent Ge sites. In the first 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. 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 2.55 Å. In the third Ge site, Ge is bonded in a 9-coordinate geometry to eight Ca and one Ge atom. In the fourth Ge site, Ge is bonded in a 9-coordinate geometry to seven Ca and two Ge atoms. The Ge–Ge bond length is 2.55 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiCaPb by Materials Project

LiCaPb crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded in a 3-coordinate geometry to three equivalent Ca and four Pb atoms. All Li–Ca bond lengths are 3.25 Å. There are three shorter (2.92 Å) and one longer (3.34 Å) Li–Pb bond lengths. In the second Li site, Li is bonded in a trigonal planar geometry to six equivalent Ca and three equivalent Pb atoms. All Li–Ca bond lengths are 3.41 Å. All Li–Pb bond lengths are 2.88 Å. There are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 6-coordinate geometry to six Li, two Ca, and six Pb atoms. There are one shorter (3.65 Å) and one longer (3.67 Å) Ca–Ca bond lengths. There are three shorter (3.41 Å) and three longer (3.48 Å) Ca–Pb bond lengths. In the second Ca site, Ca is bonded in a 6-coordinate geometry to two equivalent Ca and six equivalent Pb atoms. All Ca–Pb bond lengths are 3.35 Å. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded in a 3-coordinate geometry to three equivalent Li and six Ca atoms. In the second Pb site, Pb is bonded in a 3-coordinate geometry to five Li and six equivalent Ca atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaAsPd by Materials Project

CaPdAs 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 12-coordinate geometry to six Pd and six As atoms. There are a spread of Ca–Pd bond distances ranging from 3.12–3.56 Å. There are a spread of Ca–As bond distances ranging from 3.10–3.36 Å. In the second Ca site, Ca is bonded in a 8-coordinate geometry to six Pd and four As atoms. There are a spread of Ca–Pd bond distances ranging from 3.06–3.44 Å. There are a spread of Ca–As bond distances ranging from 3.03–3.48 Å. There are four inequivalent Pd sites. In the first Pd site, Pd is bonded in a 5-coordinate geometry to six Ca and three As atoms. There are a spread of Pd–As bond distances ranging from 2.43–2.46 Å. In the second Pd site, Pd is bonded in a 5-coordinate geometry to six Ca and three As atoms. There are a spread of Pd–As bond distances ranging from 2.42–2.48 Å. In the third Pd site, Pd is bonded in a 9-coordinate geometry to six Ca and three As atoms. There are one shorter (2.45 Å) and two longer (2.48 Å) Pd–As bond lengths. In the fourth Pd site, Pd is bonded in a 7-coordinate geometry to six Ca and three As atoms. There are a spread of Pd–As bond distances ranging from 2.44–2.55 Å. There are four inequivalent As sites. In the first As site, As is bonded to four equivalent Ca and three Pd atoms to form distorted face-sharing AsCa4Pd3 pentagonal bipyramids. In the second As site, As is bonded in a 7-coordinate geometry to six Ca and three Pd atoms. In the third As site, As is bonded in a 7-coordinate geometry to four Ca and three Pd atoms. In the fourth As site, As is bonded in a 9-coordinate geometry to six Ca and three Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca7Ni4Sn13 by Materials Project

Ca7Ni4Sn13 crystallizes in the tetragonal P4/m space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded in a 11-coordinate geometry to two equivalent Ni and nine Sn atoms. Both Ca–Ni bond lengths are 3.44 Å. There are a spread of Ca–Sn bond distances ranging from 3.21–3.54 Å. In the second Ca site, Ca is bonded in a 12-coordinate geometry to four equivalent Ni and twelve Sn atoms. All Ca–Ni bond lengths are 3.40 Å. There are eight shorter (3.29 Å) and four longer (3.44 Å) Ca–Sn bond lengths. In the third Ca site, Ca is bonded in a 4-coordinate geometry to ten Sn atoms. There are four shorter (3.37 Å) and six longer (3.60 Å) Ca–Sn bond lengths. Ni is bonded in a 5-coordinate geometry to three Ca and five Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.56–2.63 Å. There are four inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to six Ca, one Ni, and two Sn atoms. There are one shorter (2.91 Å) and one longer (3.24 Å) Sn–Sn bond lengths. In the second Sn site, Sn is bonded in a 12-coordinate geometry to five Ca, two equivalent Ni, and one Sn atom. In the third Sn site, Sn is bonded in a 12-coordinate geometry to four Ca and two equivalent Ni atoms. In the fourth Sn site, Sn is bonded to eight equivalent Ca and four equivalent Sn atoms to form face-sharing SnCa8Sn4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca7Sn6 by Materials Project

Ca7Sn6 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Ca sites. In the first Ca site, Ca is bonded in a 6-coordinate geometry to six Sn atoms. There are a spread of Ca–Sn bond distances ranging from 3.17–3.37 Å. In the second Ca site, Ca is bonded to seven Sn atoms to form distorted CaSn7 pentagonal bipyramids that share corners with two equivalent CaSn6 octahedra, corners with two equivalent CaSn7 pentagonal bipyramids, faces with two equivalent CaSn6 octahedra, and faces with three equivalent CaSn7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 45–48°. There are a spread of Ca–Sn bond distances ranging from 3.35–3.53 Å. In the third Ca site, Ca is bonded in a 7-coordinate geometry to seven Sn atoms. There are a spread of Ca–Sn bond distances ranging from 3.27–3.62 Å. In the fourth Ca site, Ca is bonded to six Sn atoms to form distorted CaSn6 octahedra that share corners with four equivalent CaSn6 octahedra, corners with four equivalent CaSn7 pentagonal bipyramids, and faces with four equivalent CaSn7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 52–54°. There are a spread of Ca–Sn bond distances ranging from 3.13–3.62 Å. There are four inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to eight Ca and one Sn atom. The Sn–Sn bond length is 2.96 Å. In the second Sn site, Sn is bonded in a 9-coordinate geometry to eight Ca and one Sn atom. The Sn–Sn bond length is 2.91 Å. In the third Sn site, Sn is bonded in a 9-coordinate geometry to eight Ca and one Sn atom. In the fourth Sn site, Sn is bonded in a 9-coordinate geometry to seven Ca and two Sn atoms. The Sn–Sn bond length is 2.93 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca6Cu2Sn7 by Materials Project

Ca6Cu2Sn7 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded in a 10-coordinate geometry to two equivalent Cu and eight Sn atoms. Both Ca–Cu bond lengths are 3.22 Å. There are a spread of Ca–Sn bond distances ranging from 3.32–3.51 Å. In the second Ca site, Ca is bonded in a 8-coordinate geometry to two equivalent Cu and six Sn atoms. Both Ca–Cu bond lengths are 3.18 Å. There are a spread of Ca–Sn bond distances ranging from 3.29–3.37 Å. In the third Ca site, Ca is bonded in a 7-coordinate geometry to seven Sn atoms. There are a spread of Ca–Sn bond distances ranging from 3.25–3.41 Å. Cu is bonded in a 9-coordinate geometry to four Ca and five Sn atoms. There are a spread of Cu–Sn bond distances ranging from 2.64–2.80 Å. There are four inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to five Ca and three equivalent Cu atoms. In the second Sn site, Sn is bonded in a 9-coordinate geometry to seven Ca, one Cu, and one Sn atom. The Sn–Sn bond length is 2.92 Å. In the third Sn site, Sn is bonded in a 9-coordinate geometry to seven Ca and two Sn atoms. The Sn–Sn bond length is 2.94 Å. In the fourth Sn site, Sn is bonded in a 6-coordinate geometry to four equivalent Ca and two equivalent Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca17(Y7S19)2 by Materials Project

Ca17(Y7S19)2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are seventeen inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six S2- atoms to form CaS6 octahedra that share corners with three CaS6 octahedra, edges with two equivalent YS6 octahedra, and edges with seven CaS6 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of Ca–S bond distances ranging from 2.79–2.88 Å. In the second Ca2+ site, Ca2+ is bonded to six S2- atoms to form CaS6 octahedra that share corners with five YS6 octahedra, edges with four CaS6 octahedra, and edges with eight YS6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Ca–S bond distances ranging from 2.75–2.87 Å. In the third Ca2+ site, Ca2+ is bonded to six S2- atoms to form CaS6 octahedra that share a cornercorner with one CaS6 octahedra, corners with five YS6 octahedra, edges with four CaS6 octahedra, and edges with eight YS6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Ca–S bond distances ranging from 2.82–2.88 Å. In the fourth Ca2+ site, Ca2+ is bonded to six S2- atoms to form CaS6 octahedra that share a cornercorner with one CaS6 octahedra, corners with five YS6 octahedra, edges with four CaS6 octahedra, and edges with eight YS6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Ca–S bond distances ranging from 2.82–2.86 Å. In the fifth Ca2+ site, Ca2+ is bonded to six S2- atoms to form CaS6 octahedra that share corners with six YS6 octahedra, edges with six CaS6 octahedra, and edges with six YS6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Ca–S bond distances ranging from 2.84–2.87 Å. In the sixth Ca2+ site, Ca2+ is bonded to six S2- atoms to form CaS6 octahedra that share a cornercorner with one CaS6 octahedra, corners with five YS6 octahedra, edges with six CaS6 octahedra, and edges with six YS6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Ca–S bond distances ranging from 2.83–2.85 Å. In the seventh Ca2+ site, Ca2+ is bonded to six S2- atoms to form CaS6 octahedra that share corners with six CaS6 octahedra, edges with two equivalent YS6 octahedra, and edges with ten CaS6 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are a spread of Ca–S bond distances ranging from 2.74–2.89 Å. In the eighth Ca2+ site, Ca2+ is bonded to six S2- atoms to form CaS6 octahedra that share corners with three CaS6 octahedra, corners with three YS6 octahedra, edges with three equivalent YS6 octahedra, and edges with nine CaS6 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of Ca–S bond distances ranging from 2.76–2.87 Å. In the ninth Ca2+ site, Ca2+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing CaS6 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Ca–S bond distances ranging from 2.73–2.93 Å. In the tenth Ca2+ site, Ca2+ is bonded to six S2- atoms to form CaS6 octahedra that share a cornercorner with one YS6 octahedra, corners with five CaS6 octahedra, and edges with twelve CaS6 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Ca–S bond distances ranging from 2.73–2.97 Å. In the eleventh Ca2+ site, Ca2+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing CaS6 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are a spread of Ca–S bond distances ranging from 2.74–2.93 Å. In the twelfth Ca2+ site, Ca2+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing CaS6 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are a spread of Ca–S bond distances ranging from 2.73–2.93 Å. In the thirteenth Ca2+ site, Ca2+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing CaS6 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are a spread of Ca–S bond distances ranging from 2.76–2.93 Å. In the fourteenth Ca2+ site, Ca2+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing CaS6 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Ca–S bond distances ranging from 2.74–2.93 Å. In the fifteenth Ca2+ site, Ca2+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing CaS6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Ca–S bond distances ranging from 2.74–2.91 Å. In the sixteenth Ca2+ site, Ca2+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing CaS6 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Ca–S bond distances ranging from 2.77–2.92 Å. In the seventeenth Ca2+ site, Ca2+ is bonded to six S2- atoms to form CaS6 octahedra that share a cornercorner with one YS6 octahedra, corners with five CaS6 octahedra, and edges with ten CaS6 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are a spread of Ca–S bond distances ranging from 2.79–2.95 Å. There are fourteen inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six S2- atoms to form YS6 octahedra that share a cornercorner with one CaS6 octahedra, edges with two equivalent CaS6 octahedra, and edges with four YS6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Y–S bond distances ranging from 2.70–2.75 Å. In the second Y3+ site, Y3+ is bonded to six S2- atoms to form edge-sharing YS6 octahedra. There are a spread of Y–S bond distances ranging from 2.71–2.73 Å. In the third Y3+ site, Y3+ is bonded to six S2- atoms to form edge-sharing YS6 octahedra. There are a spread of Y–S bond distances ranging from 2.71–2.73 Å. In the fourth Y3+ site, Y3+ is bonded to six S2- atoms to form edge-sharing YS6 octahedra. There are five shorter (2.72 Å) and one longer (2.73 Å) Y–S bond lengths. In the fifth Y3+ site, Y3+ is bonded to six S2- atoms to form edge-sharing YS6 octahedra. There are a spread of Y–S bond distances ranging from 2.72–2.74 Å. In the sixth Y3+ site, Y3+ is bonded to six S2- atoms to form distorted YS6 octahedra that share corners with three YS6 octahedra, edges with two equivalent CaS6 octahedra, and edges with seven YS6 octahedra. The corner-sharing octahedra tilt angles range from 1–11°. There are a spread of Y–S bond distances ranging from 2.43–3.15 Å. In the seventh Y3+ site, Y3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing YS6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of Y–S bond distances ranging from 2.61–3.12 Å. In the eighth Y3+ site, Y3+ is bonded to six S2- atoms to form YS6 octahedra that share corners with three CaS6 octahedra, corners with three YS6 octahedra, edges with three equivalent CaS6 octahedra, and edges with seven YS6 octahedra. The corner-sharing octahedra tilt angles range from 3–11°. There are a spread of Y–S bond distances ranging from 2.58–2.92 Å. In the ninth Y3+ site, Y3+ is bonded to six S2- atoms to form YS6 octahedra that share corners with two YS6 octahedra, corners with four CaS6 octahedra, edges with six CaS6 octahedra, and edges with six YS6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Y–S bond distances ranging from 2.76–2.82 Å. In the tenth Y3+ site, Y3+ is bonded to six S2- atoms to form YS6 octahedra that share corners with three CaS6 octahedra, corners with three YS6 octahedra, edges with five CaS6 octahedra, and edges with seven YS6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Y–S bond distances ranging from 2.79–2.84 Å. In the eleventh Y3+ site, Y3+ is bonded to six S2- atoms to form YS6 octahedra that share corners with three CaS6 octahedra, corners with three YS6 octahedra, edges with five CaS6 octahedra, and edges with seven YS6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are two shorter (2.82 Å) and four longer (2.83 Å) Y–S bond lengths. In the twelfth Y3+ site, Y3+ is bonded to six S2- atoms to form YS6 octahedra that share a cornercorner with one YS6 octahedra, corners with five CaS6 octahedra, edges with six CaS6 octahedra, and edges with six YS6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Y–S bond distances ranging from 2.80–2.82 Å. In the thirteenth Y3+ site, Y3+ is bonded to six S2- atoms to form YS6 octahedra that share corners with six CaS6 octahedra, edges with four YS6 octahedra, and edges with eight CaS6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Y–S bond distances ranging from 2.77–2.81 Å. In the fourteenth Y3+ site, Y3+ is bonded to six S2- atoms to form YS6 octahedra that share corners with six CaS6 octahedra, edges with six CaS6 octahedra, and edges with six YS6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are three shorter (2.81 Å) and three longer (2.82 Å) Y–S bond lengths. There are thirty-eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Ca2+ and one Y3+ atom. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to three Y3+ atoms. In the third S2- site, S2- is bonded in a distorted T-shaped geometry to one Ca2+ and two equivalent Y3+ atoms. In the fourth S2- site, S2- is bonded in a distorted T-shaped geometry to three Y3+ atoms. In the fifth S2- site, S2- is bonded in a distorted T-shaped geometry to three Y3+ atoms. In the sixth S2- site, S2- is bonded in a distorted T-shaped geometry to three Y3+ atoms. In the seventh S2- site, S2- is bonded in a distorted T-shaped geometry to three Y3+ atoms. In the eighth S2- site, S2- is bonded in a distorted T-shaped geometry to three Y3+ atoms. In the ninth S2- site, S2- is bonded in a distorted T-shaped geometry to three Y3+ atoms. In the tenth S2- site, S2- is bonded in a distorted T-shaped geometry to three Y3+ atoms. In the eleventh S2- site, S2- is bonded in a distorted T-shaped geometry to three Y3+ atoms. In the twelfth S2- site, S2- is bonded in a 3-coordinate geometry to three Y3+ atoms. In the thirteenth S2- site, S2- is bonded in a distorted T-shaped geometry to three Y3+ atoms. In the fourteenth S2- site, S2- is bonded to one Ca2+ and four Y3+ atoms to form SCaY4 square pyramids that share corners with three SCa3Y3 octahedra, edges with five SCa3Y3 octahedra, and edges with two equivalent SCaY4 square pyramids. The corner-sharing octahedra tilt angles range from 1–9°. In the fifteenth S2- site, S2- is bonded in a distorted see-saw-like geometry to four Y3+ atoms. In the sixteenth S2- site, S2- is bonded to three Ca2+ and three Y3+ atoms to form SCa3Y3 octahedra that share corners with five SCa3Y3 octahedra, edges with ten SCa3Y3 octahedra, and edges with two equivalent SCaY4 square pyramids. The corner-sharing octahedra tilt angles range from 1–3°. In the seventeenth S2- site, S2- is bonded to two equivalent Ca2+ and four Y3+ atoms to form SCa2Y4 octahedra that share corners with three SCa3Y3 octahedra, corners with two equivalent SCaY4 square pyramids, edges with seven SCa3Y3 octahedra, and edges with three equivalent SCaY4 square pyramids. The corner-sharing octahedral tilt angles are 1°. In the eighteenth S2- site, S2- is bonded to two equivalent Ca2+ and four Y3+ atoms to form a mixture of edge and corner-sharing SCa2Y4 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the nineteenth S2- site, S2- is bonded to three Ca2+ and three Y3+ atoms to form SCa3Y3 octahedra that share corners with five SCa2Y4 octahedra, a cornercorner with one SCaY4 square pyramid, and edges with twelve SCa3Y3 octahedra. The corner-sharing octahedra tilt angles range from 0–3°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3Nd4Nb6(FeO14)2 by Materials Project

Ca3Nd4Nb6(FeO14)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded to eight O atoms to form distorted CaO8 hexagonal bipyramids that share an edgeedge with one CaO8 hexagonal bipyramid, edges with four NdO8 hexagonal bipyramids, edges with two FeO6 octahedra, and edges with four NbO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.27–2.76 Å. In the second Ca site, Ca is bonded to eight O atoms to form distorted CaO8 hexagonal bipyramids that share edges with two equivalent CaO8 hexagonal bipyramids, edges with four NdO8 hexagonal bipyramids, and edges with six NbO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.26–2.70 Å. There are three inequivalent Nd sites. In the first Nd site, Nd is bonded to eight O atoms to form distorted NdO8 hexagonal bipyramids that share edges with two NdO8 hexagonal bipyramids, edges with three CaO8 hexagonal bipyramids, edges with two FeO6 octahedra, and edges with four NbO6 octahedra. There are a spread of Nd–O bond distances ranging from 2.27–2.70 Å. In the second Nd site, Nd is bonded to eight O atoms to form distorted NdO8 hexagonal bipyramids that share edges with two equivalent CaO8 hexagonal bipyramids, edges with two equivalent NdO8 hexagonal bipyramids, edges with two equivalent FeO6 octahedra, and edges with four NbO6 octahedra. There are a spread of Nd–O bond distances ranging from 2.19–2.64 Å. In the third Nd site, Nd is bonded to eight O atoms to form NdO8 hexagonal bipyramids that share edges with two equivalent NdO8 hexagonal bipyramids, edges with four CaO8 hexagonal bipyramids, edges with two equivalent FeO6 octahedra, and edges with four NbO6 octahedra. There are a spread of Nd–O bond distances ranging from 2.31–2.60 Å. There are four inequivalent Nb sites. In the first Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four NbO6 octahedra, edges with two equivalent NdO8 hexagonal bipyramids, and edges with four CaO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 43–46°. There are a spread of Nb–O bond distances ranging from 2.00–2.03 Å. In the second Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four NbO6 octahedra, edges with two equivalent CaO8 hexagonal bipyramids, and edges with two equivalent NdO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 40–45°. There are two shorter (2.00 Å) and four longer (2.01 Å) Nb–O bond lengths. In the third Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with two FeO6 octahedra, corners with four NbO6 octahedra, edges with two NdO8 hexagonal bipyramids, and edges with three CaO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 37–48°. There are a spread of Nb–O bond distances ranging from 1.95–2.07 Å. In the fourth Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with two FeO6 octahedra, corners with four NbO6 octahedra, an edgeedge with one CaO8 hexagonal bipyramid, and edges with four NdO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 37–48°. There are a spread of Nb–O bond distances ranging from 1.94–2.08 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six NbO6 octahedra, edges with two equivalent CaO8 hexagonal bipyramids, and edges with four NdO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 43–48°. There are a spread of Fe–O bond distances ranging from 1.96–2.06 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six NbO6 octahedra, edges with two equivalent CaO8 hexagonal bipyramids, and edges with four NdO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 44–46°. There are two shorter (1.99 Å) and four longer (2.02 Å) Fe–O bond lengths. There are fourteen inequivalent O sites. In the first O site, O is bonded in a distorted trigonal non-coplanar geometry to one Ca and two Nb atoms. In the second O site, O is bonded in a 3-coordinate geometry to one Nd and two Nb atoms. In the third O site, O is bonded in a trigonal planar geometry to one Ca and two Nd atoms. In the fourth O site, O is bonded in a 4-coordinate geometry to one Ca, one Nd, one Nb, and one Fe atom. In the fifth O site, O is bonded in a 4-coordinate geometry to two Nd, one Nb, and one Fe atom. In the sixth O site, O is bonded in a 4-coordinate geometry to one Ca, one Nd, one Nb, and one Fe atom. In the seventh O site, O is bonded in a 4-coordinate geometry to two Nd, one Nb, and one Fe atom. In the eighth O site, O is bonded in a 4-coordinate geometry to one Ca, one Nd, one Nb, and one Fe atom. In the ninth O site, O is bonded to one Ca, one Nd, and two Nb atoms to form distorted OCaNdNb2 tetrahedra that share corners with four OCaNdNb2 tetrahedra and an edgeedge with one OCa2Nd2 tetrahedra. In the tenth O site, O is bonded to two Ca and two Nd atoms to form a mixture of edge and corner-sharing OCa2Nd2 tetrahedra. In the eleventh O site, O is bonded in a 4-coordinate geometry to one Ca, one Nd, one Nb, and one Fe atom. In the twelfth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Nd and two Nb atoms. In the thirteenth O site, O is bonded in a 4-coordinate geometry to two Ca and two Nb atoms. In the fourteenth O site, O is bonded in a 4-coordinate geometry to one Ca, one Nd, and two Nb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3Ge4 by Materials Project

Ca3Ge4 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are four inequivalent Ca sites. In the first Ca site, Ca is bonded in a 7-coordinate geometry to nine Ge atoms. There are a spread of Ca–Ge bond distances ranging from 3.00–3.48 Å. In the second Ca site, Ca is bonded in a 5-coordinate geometry to eleven Ge atoms. There are a spread of Ca–Ge bond distances ranging from 3.04–3.40 Å. In the third Ca site, Ca is bonded in an octahedral geometry to six equivalent Ge atoms. All Ca–Ge bond lengths are 3.15 Å. In the fourth Ca site, Ca is bonded in a distorted trigonal planar geometry to nine Ge atoms. There are three shorter (3.02 Å) and six longer (3.52 Å) Ca–Ge bond lengths. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to seven Ca and three equivalent Ge atoms. All Ge–Ge bond lengths are 2.68 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six equivalent Ca and three equivalent Ge atoms. All Ge–Ge bond lengths are 2.53 Å. In the third Ge site, Ge is bonded in a 9-coordinate geometry to seven Ca and two Ge atoms. The Ge–Ge bond length is 2.52 Å. In the fourth Ge site, Ge is bonded in a 9-coordinate geometry to six Ca and three Ge atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaMg2 by Materials Project

Mg2Ca crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded to four Ca and eight Mg atoms to form a mixture of distorted face and corner-sharing CaCa4Mg8 cuboctahedra. There are two shorter (3.45 Å) and two longer (3.71 Å) Ca–Ca bond lengths. There are a spread of Ca–Mg bond distances ranging from 3.37–3.63 Å. In the second Ca site, Ca is bonded in a 12-coordinate geometry to four Ca and eight Mg atoms. Both Ca–Ca bond lengths are 3.45 Å. There are a spread of Ca–Mg bond distances ranging from 3.25–3.58 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to three Ca and six Mg atoms. There are a spread of Mg–Mg bond distances ranging from 3.38–3.51 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to five Ca and five Mg atoms. There are one shorter (3.22 Å) and two longer (3.45 Å) Mg–Mg bond lengths. In the third Mg site, Mg is bonded in a 12-coordinate geometry to four Ca and six Mg atoms. There are two shorter (3.28 Å) and two longer (3.45 Å) Mg–Mg bond lengths. In the fourth Mg site, Mg is bonded in a 11-coordinate geometry to four Ca and seven Mg atoms. Both Mg–Mg bond lengths are 3.45 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca4Ni4Ge3 by Materials Project

Ca4Ni4Ge3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded in a 9-coordinate geometry to four equivalent Ni and five Ge atoms. All Ca–Ni bond lengths are 3.07 Å. There are a spread of Ca–Ge bond distances ranging from 2.93–3.23 Å. In the second Ca site, Ca is bonded in a 7-coordinate geometry to four Ni and five Ge atoms. There are a spread of Ca–Ni bond distances ranging from 2.91–3.04 Å. There are a spread of Ca–Ge bond distances ranging from 3.03–3.38 Å. In the third Ca site, Ca is bonded in a 2-coordinate geometry to eight Ni and six equivalent Ge atoms. There are a spread of Ca–Ni bond distances ranging from 2.91–3.27 Å. There are two shorter (3.41 Å) and four longer (3.52 Å) Ca–Ge bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 10-coordinate geometry to four Ca, three Ni, and three equivalent Ge atoms. There are one shorter (2.49 Å) and two longer (2.52 Å) Ni–Ni bond lengths. There are one shorter (2.40 Å) and two longer (2.41 Å) Ni–Ge bond lengths. In the second Ni site, Ni is bonded in a 10-coordinate geometry to six Ca, one Ni, and three Ge atoms. There are two shorter (2.45 Å) and one longer (2.47 Å) Ni–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to seven Ca and two equivalent Ni atoms. In the second Ge site, Ge is bonded in a 12-coordinate geometry to seven Ca and five Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3Si4 by Materials Project

Ca3Si4 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are four inequivalent Ca sites. In the first Ca site, Ca is bonded in an octahedral geometry to six equivalent Si atoms. All Ca–Si bond lengths are 3.17 Å. In the second Ca site, Ca is bonded in a 2-coordinate geometry to eleven Si atoms. There are a spread of Ca–Si bond distances ranging from 2.88–3.21 Å. In the third Ca site, Ca is bonded in a 1-coordinate geometry to nine Si atoms. There are a spread of Ca–Si bond distances ranging from 2.95–3.39 Å. In the fourth Ca site, Ca is bonded in a 3-coordinate geometry to nine Si atoms. There are three shorter (3.06 Å) and six longer (3.42 Å) Ca–Si bond lengths. There are four inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to six Ca and three Si atoms. There are two shorter (2.38 Å) and one longer (2.40 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 9-coordinate geometry to six equivalent Ca and three equivalent Si atoms. In the third Si site, Si is bonded in a 10-coordinate geometry to seven Ca and three equivalent Si atoms. All Si–Si bond lengths are 2.56 Å. In the fourth Si site, Si is bonded in a 9-coordinate geometry to seven Ca and two Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaCa3Fe(SiO3)8 by Materials Project

NaCa3Fe(SiO3)8 crystallizes in the monoclinic P2 space group. The structure is three-dimensional. Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.27–2.78 Å. There are three inequivalent Ca sites. In the first Ca site, Ca is bonded in a 4-coordinate geometry to four O atoms. There are two shorter (2.31 Å) and two longer (2.34 Å) Ca–O bond lengths. In the second Ca site, Ca is bonded in a 4-coordinate geometry to four O atoms. There are two shorter (2.26 Å) and two longer (2.39 Å) Ca–O bond lengths. In the third Ca site, Ca is bonded in a 4-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.25–2.91 Å. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.86–1.96 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 FeO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 36°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one FeO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. In the third Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one FeO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and one Si atom. In the second O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Fe, and one Si atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Ca and one Si atom. In the fourth O site, O is bonded in a 3-coordinate geometry to one Na, one Fe, and one Si atom. In the fifth O site, O is bonded in a distorted T-shaped geometry to one Na, one Fe, and one Si atom. In the sixth O site, O is bonded in a distorted water-like geometry to one Ca and one Si atom. In the seventh O site, O is bonded in a water-like geometry to one Ca and one Si atom. In the eighth O site, O is bonded in a water-like geometry to one Ca and one Si atom. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to one Na and two Si atoms. In the tenth O site, O is bonded in a distorted bent 150 degrees geometry to two Si atoms. In the eleventh O site, O is bonded in a distorted bent 150 degrees geometry to one Na and two Si atoms. In the twelfth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and two Si atoms.

36 MATERIALS SCIENCE↗