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DOE OSTI2020

Materials Data on Ca2Sn2F3 by Materials Project

Ca2Sn2F3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded in a 4-coordinate geometry to two Sn and four F atoms. There are one shorter (3.45 Å) and one longer (3.60 Å) Ca–Sn bond lengths. There are a spread of Ca–F bond distances ranging from 2.16–2.25 Å. In the second Ca site, Ca is bonded in a 5-coordinate geometry to one Sn and five F atoms. The Ca–Sn bond length is 3.24 Å. There are a spread of Ca–F bond distances ranging from 2.25–2.46 Å. In the third Ca site, Ca is bonded in a distorted pentagonal planar geometry to one Sn and five F atoms. The Ca–Sn bond length is 3.58 Å. There are a spread of Ca–F bond distances ranging from 2.23–2.49 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 5-coordinate geometry to three Ca and two equivalent Sn atoms. Both Sn–Sn bond lengths are 3.06 Å. In the second Sn site, Sn is bonded in a 3-coordinate geometry to two Sn atoms. The Sn–Sn bond length is 2.99 Å. In the third Sn site, Sn is bonded in a 5-coordinate geometry to three Ca and two equivalent Sn atoms. There are four inequivalent F sites. In the first F site, F is bonded in a trigonal non-coplanar geometry to three Ca atoms. In the second F site, F is bonded in a distorted trigonal non-coplanar geometry to three Ca atoms. In the third F site, F is bonded in a distorted trigonal non-coplanar geometry to three Ca atoms. In the fourth F site, F is bonded in a trigonal non-coplanar geometry to three Ca atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaFe2CoO7 by Materials Project

CaFe2CoO7 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 eight O atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.84 Å. In the second Ca site, Ca is bonded to seven O atoms to form distorted CaO7 pentagonal bipyramids that share corners with three equivalent FeO4 tetrahedra, corners with four FeO5 trigonal bipyramids, edges with two CoO6 octahedra, and edges with two equivalent FeO6 pentagonal pyramids. There are a spread of Ca–O bond distances ranging from 2.30–2.48 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to four O atoms to form FeO4 tetrahedra that share corners with three CoO6 octahedra, corners with three equivalent CaO7 pentagonal bipyramids, and a cornercorner with one FeO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 56–63°. There are a spread of Fe–O bond distances ranging from 1.80–1.90 Å. In the second Fe site, Fe is bonded to five O atoms to form FeO5 trigonal bipyramids that share corners with two equivalent CoO6 octahedra, corners with two equivalent CaO7 pentagonal bipyramids, a cornercorner with one FeO5 trigonal bipyramid, and an edgeedge with one FeO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 40–45°. There are a spread of Fe–O bond distances ranging from 1.81–1.96 Å. In the third Fe site, Fe is bonded to six O atoms to form distorted FeO6 pentagonal pyramids that share corners with two equivalent CoO6 octahedra, a cornercorner with one FeO4 tetrahedra, edges with two equivalent CoO6 octahedra, edges with two equivalent CaO7 pentagonal bipyramids, and edges with two FeO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 28–44°. There are a spread of Fe–O bond distances ranging from 1.96–2.11 Å. In the fourth Fe site, Fe is bonded to five O atoms to form distorted FeO5 trigonal bipyramids that share corners with three CoO6 octahedra, corners with two equivalent CaO7 pentagonal bipyramids, a cornercorner with one FeO5 trigonal bipyramid, an edgeedge with one CoO6 octahedra, and an edgeedge with one FeO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 23–50°. There are a spread of Fe–O bond distances ranging from 1.90–2.12 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded to six O atoms to form CoO6 octahedra that share a cornercorner with one FeO4 tetrahedra, corners with four FeO5 trigonal bipyramids, an edgeedge with one CoO6 octahedra, an edgeedge with one CaO7 pentagonal bipyramid, and edges with two equivalent FeO6 pentagonal pyramids. There are a spread of Co–O bond distances ranging from 1.81–2.04 Å. In the second Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with two equivalent FeO6 pentagonal pyramids, corners with two equivalent FeO4 tetrahedra, a cornercorner with one FeO5 trigonal bipyramid, an edgeedge with one CoO6 octahedra, an edgeedge with one CaO7 pentagonal bipyramid, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Co–O bond distances ranging from 1.77–1.96 Å. There are fourteen inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to two Ca and one Fe atom. In the second O site, O is bonded to two Ca, one Fe, and one Co atom to form distorted corner-sharing OCa2FeCo tetrahedra. In the third O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Fe, and one Co atom. In the fourth O site, O is bonded to one Ca, two Fe, and one Co atom to form distorted OCaFe2Co tetrahedra that share corners with two OCa2FeCo tetrahedra and an edgeedge with one OCaFe2Co tetrahedra. In the fifth O site, O is bonded in a 3-coordinate geometry to one Ca, one Fe, and one Co atom. In the sixth O site, O is bonded in a 4-coordinate geometry to one Ca, one Fe, and two Co atoms. In the seventh O site, O is bonded in a distorted trigonal non-coplanar geometry to one Ca, one Fe, and one Co atom. In the eighth O site, O is bonded in a distorted trigonal planar geometry to two Ca and one Fe atom. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and two Fe atoms. In the tenth O site, O is bonded in a 3-coordinate geometry to one Ca and two Fe atoms. In the eleventh O site, O is bonded in a distorted T-shaped geometry to one Fe and two Co atoms. In the twelfth O site, O is bonded to one Ca, two Fe, and one Co atom to form distorted OCaFe2Co tetrahedra that share corners with three OCa2FeCo tetrahedra and an edgeedge with one OCaFe2Co tetrahedra. In the thirteenth O site, O is bonded in a 4-coordinate geometry to one Ca, two Fe, and one Co atom. In the fourteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Fe and one Co atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaAgSn by Materials Project

CaAgSn crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded to six Ag and six Sn atoms to form a mixture of distorted face and edge-sharing CaAg6Sn6 cuboctahedra. There are three shorter (3.23 Å) and three longer (3.32 Å) Ca–Ag bond lengths. There are three shorter (3.38 Å) and three longer (3.46 Å) Ca–Sn bond lengths. In the second Ca site, Ca is bonded in a 12-coordinate geometry to six Ag and six Sn atoms. There are three shorter (3.49 Å) and three longer (3.51 Å) Ca–Ag bond lengths. There are three shorter (3.23 Å) and three longer (3.25 Å) Ca–Sn bond lengths. In the third Ca site, Ca is bonded to six Ag and six Sn atoms to form a mixture of distorted face and edge-sharing CaAg6Sn6 cuboctahedra. There are three shorter (3.21 Å) and three longer (3.41 Å) Ca–Ag bond lengths. There are three shorter (3.34 Å) and three longer (3.48 Å) Ca–Sn bond lengths. There are three inequivalent Ag sites. In the first Ag site, Ag is bonded in a 9-coordinate geometry to six Ca and three equivalent Sn atoms. All Ag–Sn bond lengths are 2.81 Å. In the second Ag site, Ag is bonded in a 9-coordinate geometry to six Ca and four Sn atoms. There are three shorter (2.84 Å) and one longer (3.48 Å) Ag–Sn bond lengths. In the third Ag site, Ag is bonded in a 10-coordinate geometry to six Ca and four Sn atoms. There are three shorter (2.85 Å) and one longer (3.39 Å) Ag–Sn bond lengths. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 10-coordinate geometry to six Ca, three equivalent Ag, and one Sn atom. The Sn–Sn bond length is 3.25 Å. In the second Sn site, Sn is bonded in a 10-coordinate geometry to six Ca, three equivalent Ag, and one Sn atom. In the third Sn site, Sn is bonded in a 11-coordinate geometry to six Ca and five Ag atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2Al4(Si2O7)3 by Materials Project

Ca2Al4(Si2O7)3 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a distorted hexagonal planar geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.66 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 2.36–2.83 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 1.75–1.78 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 1.73–1.81 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 1.72–1.79 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 are a spread of Al–O bond distances ranging from 1.74–1.81 Å. There are six inequivalent Si sites. In the first 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 1.61–1.66 Å. In the second 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 1.59–1.67 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. There are twenty-one 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 linear geometry to one Al and one Si atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Ca, one Al, and one Si atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and two Si atoms. In the seventh O site, O is bonded in a bent 120 degrees geometry to two Si atoms. In the eighth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the ninth O site, O is bonded in a 2-coordinate geometry to one Ca, one Al, and one Si atom. In the tenth O site, O is bonded in a distorted trigonal planar geometry to one Ca, 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 120 degrees geometry to one Al and one Si atom. In the thirteenth O site, O is bonded in a 2-coordinate geometry to one Ca, one Al, and one Si atom. In the fourteenth O site, O is bonded in a 2-coordinate geometry to one Ca, one Al, and one Si atom. In the fifteenth O site, O is bonded in a bent 120 degrees geometry to 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 one Ca, one Al, and one Si atom. In the eighteenth O site, O is bonded in a 3-coordinate geometry to one Ca, one Al, and one Si atom. In the nineteenth O site, O is bonded in a 3-coordinate geometry to one Ca, one Al, and one Si atom. In the twentieth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca, one Al, and one Si atom. In the twenty-first O site, O is bonded in a single-bond geometry to one Ca atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaAgGe by Materials Project

CaAgGe crystallizes in the orthorhombic Pnma 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 six Ag and six Ge atoms. There are a spread of Ca–Ag bond distances ranging from 3.13–3.29 Å. There are a spread of Ca–Ge bond distances ranging from 3.17–3.39 Å. In the second Ca site, Ca is bonded in a 12-coordinate geometry to six Ag and six Ge atoms. There are a spread of Ca–Ag bond distances ranging from 3.27–3.38 Å. There are a spread of Ca–Ge bond distances ranging from 3.13–3.25 Å. In the third Ca site, Ca is bonded in a 12-coordinate geometry to six Ag and six Ge atoms. There are a spread of Ca–Ag bond distances ranging from 3.14–3.25 Å. There are a spread of Ca–Ge bond distances ranging from 3.23–3.40 Å. There are three inequivalent Ag sites. In the first Ag site, Ag is bonded in a 10-coordinate geometry to six Ca, one Ag, and three equivalent Ge atoms. The Ag–Ag bond length is 3.06 Å. There are two shorter (2.68 Å) and one longer (2.73 Å) Ag–Ge bond lengths. In the second Ag site, Ag is bonded in a 10-coordinate geometry to six Ca, one Ag, and three Ge atoms. There are one shorter (2.65 Å) and two longer (2.67 Å) Ag–Ge bond lengths. In the third Ag site, Ag is bonded in a 10-coordinate geometry to six Ca and four Ge atoms. There are a spread of Ag–Ge bond distances ranging from 2.70–2.99 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to six Ca and four Ag atoms. In the second Ge site, Ge is bonded in a 10-coordinate geometry to six Ca, three equivalent Ag, and one Ge atom. The Ge–Ge bond length is 2.72 Å. In the third Ge site, Ge is bonded in a 10-coordinate geometry to six Ca, three Ag, and one Ge atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3(Si3O11)2 by Materials Project

Ca3(Si3O11)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded in a 5-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.24–3.05 Å. In the second Ca site, Ca is bonded to five O atoms to form distorted CaO5 trigonal bipyramids that share corners with four SiO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.22–2.85 Å. In the third Ca site, Ca is bonded in a 4-coordinate geometry to five O atoms. There are a spread of Ca–O bond distances ranging from 2.23–3.08 Å. There are six inequivalent Si sites. In the first 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 1.62–1.65 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three SiO4 tetrahedra and a cornercorner with one CaO5 trigonal bipyramid. 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 three SiO4 tetrahedra and a cornercorner with one CaO5 trigonal bipyramid. There is two shorter (1.63 Å) and two longer (1.64 Å) Si–O bond length. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three SiO4 tetrahedra and a cornercorner with one CaO5 trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. In the fifth 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 1.62–1.65 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three SiO4 tetrahedra and a cornercorner with one CaO5 trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. There are twenty-two inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the second O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the third O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the fourth O site, O is bonded in a trigonal planar geometry to two Ca and one Si atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to two Ca 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 two Si atoms. In the eighth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the ninth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the tenth O site, O is bonded in a bent 120 degrees geometry to two Si atoms. In the eleventh O site, O is bonded in a distorted tetrahedral geometry to three Ca and one Si atom. In the twelfth O site, O is bonded in a distorted trigonal planar geometry to two Ca and one Si atom. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the fourteenth O site, O is bonded in a bent 120 degrees geometry to one Ca and one Si atom. In the fifteenth O site, O is bonded in a distorted trigonal planar geometry to two Ca and one Si atom. In the sixteenth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.29 Å. In the seventeenth O site, O is bonded in a single-bond geometry to 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 1.31 Å. In the nineteenth O site, O is bonded in a bent 120 degrees geometry to one Ca and one O atom. In the twentieth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.23 Å. In the twenty-first O site, O is bonded in a bent 120 degrees geometry to two O atoms. In the twenty-second O site, O is bonded in a 3-coordinate geometry to two Ca and one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2Be2P2O9F by Materials Project

Ca2Be2P2O9F crystallizes in the monoclinic Pc 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 seven O and one F atom. There are a spread of Ca–O bond distances ranging from 2.40–2.75 Å. The Ca–F bond length is 2.44 Å. In the second Ca site, Ca is bonded in a 8-coordinate geometry to seven O and one F atom. There are a spread of Ca–O bond distances ranging from 2.38–2.74 Å. The Ca–F bond length is 2.53 Å. There are two inequivalent Be sites. In the first Be site, Be is bonded to four O atoms to form BeO4 tetrahedra that share corners with three PO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.62–1.66 Å. In the second Be site, Be is bonded to three O and one F atom to form BeO3F tetrahedra that share corners with three PO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.61–1.66 Å. The Be–F bond length is 1.58 Å. There are two 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 1.53–1.57 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 1.53–1.57 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees 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 3-coordinate geometry to one Ca, one Be, and one P atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Be, and one P atom. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to two Ca, one Be, and one P atom. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to two Ca, one Be, and one P atom. In the seventh O site, O is bonded in a distorted trigonal planar geometry to two Ca and one P atom. In the eighth O site, O is bonded in a distorted trigonal planar geometry to two Ca and one P atom. In the ninth O site, O is bonded in a distorted trigonal planar geometry to two Ca and one Be atom. F is bonded in a distorted single-bond geometry to two Ca and one Be atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaCuGe by Materials Project

CaCuGe crystallizes in the orthorhombic Pna2_1 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 six Cu and six Ge atoms. There are a spread of Ca–Cu bond distances ranging from 2.95–3.23 Å. There are a spread of Ca–Ge bond distances ranging from 3.00–3.25 Å. In the second Ca site, Ca is bonded in a 12-coordinate geometry to six Cu and six Ge atoms. There are a spread of Ca–Cu bond distances ranging from 3.14–3.27 Å. There are a spread of Ca–Ge bond distances ranging from 3.00–3.11 Å. In the third Ca site, Ca is bonded in a 12-coordinate geometry to six Cu and six Ge atoms. There are a spread of Ca–Cu bond distances ranging from 3.04–3.11 Å. There are a spread of Ca–Ge bond distances ranging from 3.12–3.27 Å. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded in a 10-coordinate geometry to six Ca, one Cu, and three Ge atoms. The Cu–Cu bond length is 2.97 Å. There are two shorter (2.51 Å) and one longer (2.54 Å) Cu–Ge bond lengths. In the second Cu site, Cu is bonded in a 10-coordinate geometry to six Ca, one Cu, and three equivalent Ge atoms. There are two shorter (2.52 Å) and one longer (2.61 Å) Cu–Ge bond lengths. In the third Cu site, Cu is bonded in a 10-coordinate geometry to six Ca and four Ge atoms. There are a spread of Cu–Ge bond distances ranging from 2.53–2.85 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to six Ca, three Cu, and one Ge atom. The Ge–Ge bond length is 2.74 Å. In the second Ge site, Ge is bonded in a 10-coordinate geometry to six Ca, three equivalent Cu, and one Ge atom. In the third Ge site, Ge is bonded in a 10-coordinate geometry to six Ca and four Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3MnS2O17 by Materials Project

Ca3MnS2O17 crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.72 Å. In the second Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.69 Å. In the third Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.70 Å. Mn is bonded in a distorted octahedral geometry to six O atoms. There are a spread of Mn–O bond distances ranging from 1.72–1.95 Å. S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.46–1.50 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a distorted trigonal non-coplanar geometry to two Ca and one Mn atom. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to two Ca and one Mn atom. In the third O site, O is bonded in a distorted trigonal non-coplanar geometry to two Ca and one Mn atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Ca and one S atom. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one Ca and one S atom. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to one Ca and one S atom. In the seventh O site, O is bonded in a single-bond geometry to one S atom. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to two Ca atoms. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to two Ca atoms. In the tenth O site, O is bonded in a bent 150 degrees geometry to two Ca atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2B5ClO10 by Materials Project

Ca2B5O10Cl crystallizes in the triclinic P1 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 seven O and one Cl atom. There are a spread of Ca–O bond distances ranging from 2.39–2.83 Å. The Ca–Cl bond length is 3.23 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 2.30–2.56 Å. There are five inequivalent B sites. In the first B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.50 Å. In the second B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.54 Å. In the third B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.51 Å. In the fourth B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.37 Å) and two longer (1.38 Å) B–O bond length. In the fifth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.37–1.39 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a trigonal non-coplanar geometry to two Ca and one Cl atom. The O–Cl bond length is 1.68 Å. In the second O site, O is bonded in a 2-coordinate geometry to one Ca and two B atoms. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and two B atoms. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to two Ca and two B atoms. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and two B atoms. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and two B atoms. In the seventh O site, O is bonded in a distorted trigonal planar geometry to one Ca and two B atoms. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to two Ca and two B atoms. In the ninth O site, O is bonded in a distorted trigonal planar geometry to one Ca and two B atoms. In the tenth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and two B atoms. Cl is bonded in a distorted single-bond geometry to one Ca and one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca5(IO6)2 by Materials Project

Ca5(O6I)2 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are four inequivalent Ca sites. In the first Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.42–2.96 Å. In the second Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.76 Å. In the third Ca site, Ca is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.76 Å. In the fourth Ca site, Ca is bonded to six equivalent O atoms to form distorted CaO6 pentagonal pyramids that share edges with three equivalent IO6 octahedra. All Ca–O bond lengths are 2.32 Å. There are six inequivalent O sites. In the first O site, O is bonded to three Ca and one I atom to form distorted OCa3I tetrahedra that share corners with three equivalent OCa3I tetrahedra, a cornercorner with one OCa4I trigonal bipyramid, edges with three OCa3I tetrahedra, and an edgeedge with one OCa4I trigonal bipyramid. The O–I bond length is 1.92 Å. In the second O site, O is bonded to three Ca and one I atom to form OCa3I tetrahedra that share corners with six OCa3I tetrahedra, corners with two equivalent OCa4I trigonal bipyramids, edges with two OCa3I tetrahedra, and edges with two equivalent OCa4I trigonal bipyramids. The O–I bond length is 1.91 Å. In the third O site, O is bonded in a 5-coordinate geometry to four Ca and one I atom. The O–I bond length is 1.90 Å. In the fourth O site, O is bonded in a 4-coordinate geometry to three Ca and one I atom. The O–I bond length is 1.88 Å. In the fifth O site, O is bonded in a distorted rectangular see-saw-like geometry to three Ca and one I atom. The O–I bond length is 1.89 Å. In the sixth O site, O is bonded to four Ca and one I atom to form distorted OCa4I trigonal bipyramids that share corners with three OCa3I tetrahedra, corners with two equivalent OCa4I trigonal bipyramids, edges with three OCa3I tetrahedra, and edges with three equivalent OCa4I trigonal bipyramids. The O–I bond length is 1.93 Å. There are three inequivalent I sites. In the first I site, I is bonded in an octahedral geometry to six O atoms. In the second I site, I is bonded in an octahedral geometry to six equivalent O atoms. In the third I site, I is bonded to six O atoms to form IO6 octahedra that share an edgeedge with one CaO6 pentagonal pyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3CaAg4 by Materials Project

Sr3CaAg4 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are nine inequivalent Sr sites. In the first Sr site, Sr is bonded in a 7-coordinate geometry to seven Ag atoms. There are a spread of Sr–Ag bond distances ranging from 3.32–3.40 Å. In the second Sr site, Sr is bonded in a 7-coordinate geometry to seven Ag atoms. There are a spread of Sr–Ag bond distances ranging from 3.28–3.44 Å. In the third Sr site, Sr is bonded in a 7-coordinate geometry to seven Ag atoms. There are a spread of Sr–Ag bond distances ranging from 3.29–3.44 Å. In the fourth Sr site, Sr is bonded in a 7-coordinate geometry to seven Ag atoms. There are a spread of Sr–Ag bond distances ranging from 3.30–3.44 Å. In the fifth Sr site, Sr is bonded in a 7-coordinate geometry to seven Ag atoms. There are a spread of Sr–Ag bond distances ranging from 3.31–3.41 Å. In the sixth Sr site, Sr is bonded in a 7-coordinate geometry to seven Ag atoms. There are a spread of Sr–Ag bond distances ranging from 3.29–3.43 Å. In the seventh Sr site, Sr is bonded in a 7-coordinate geometry to seven Ag atoms. There are a spread of Sr–Ag bond distances ranging from 3.24–3.39 Å. In the eighth Sr site, Sr is bonded in a 7-coordinate geometry to seven Ag atoms. There are a spread of Sr–Ag bond distances ranging from 3.24–3.38 Å. In the ninth Sr site, Sr is bonded in a 7-coordinate geometry to seven Ag atoms. There are a spread of Sr–Ag bond distances ranging from 3.24–3.39 Å. There are three inequivalent Ca sites. In the first Ca site, Ca is bonded in a 7-coordinate geometry to seven Ag atoms. There are a spread of Ca–Ag bond distances ranging from 3.22–3.39 Å. In the second Ca site, Ca is bonded in a 7-coordinate geometry to seven Ag atoms. There are a spread of Ca–Ag bond distances ranging from 3.18–3.44 Å. In the third Ca site, Ca is bonded in a 7-coordinate geometry to seven Ag atoms. There are a spread of Ca–Ag bond distances ranging from 3.22–3.39 Å. There are eleven inequivalent Ag sites. In the first Ag site, Ag is bonded in a 9-coordinate geometry to six Sr, one Ca, and two equivalent Ag atoms. Both Ag–Ag bond lengths are 2.96 Å. In the second Ag site, Ag is bonded in a 9-coordinate geometry to six Sr, one Ca, and two equivalent Ag atoms. Both Ag–Ag bond lengths are 2.96 Å. In the third Ag site, Ag is bonded in a 9-coordinate geometry to six Sr, one Ca, and two equivalent Ag atoms. Both Ag–Ag bond lengths are 2.96 Å. In the fourth Ag site, Ag is bonded in a 9-coordinate geometry to seven Sr and two equivalent Ag atoms. Both Ag–Ag bond lengths are 2.97 Å. In the fifth Ag site, Ag is bonded in a 9-coordinate geometry to seven Sr and two equivalent Ag atoms. In the sixth Ag site, Ag is bonded in a 9-coordinate geometry to five Sr, two equivalent Ca, and two equivalent Ag atoms. In the seventh Ag site, Ag is bonded in a 9-coordinate geometry to five Sr, two equivalent Ca, and two equivalent Ag atoms. In the eighth Ag site, Ag is bonded in a 9-coordinate geometry to five Sr, two equivalent Ca, and two equivalent Ag atoms. In the ninth Ag site, Ag is bonded in a 9-coordinate geometry to three Sr, four Ca, and two equivalent Ag atoms. Both Ag–Ag bond lengths are 3.03 Å. In the tenth Ag site, Ag is bonded in a 9-coordinate geometry to five Sr, two equivalent Ca, and two equivalent Ag atoms. Both Ag–Ag bond lengths are 3.00 Å. In the eleventh Ag site, Ag is bonded in a 9-coordinate geometry to five Sr, two equivalent Ca, and two equivalent Ag atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2B5O13 by Materials Project

Ca2B5O13 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one Ca2B5O13 sheet oriented in the (1, 0, 0) direction. 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 a spread of Ca–O bond distances ranging from 2.37–2.76 Å. In the second Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.69 Å. There are five inequivalent B sites. In the first B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.47 Å. In the second B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.51 Å. In the third B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.47–1.49 Å. In the fourth B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.48 Å. In the fifth B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.37 Å) and one longer (1.40 Å) B–O bond length. There are thirteen inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Ca and one B atom. In the second O site, O is bonded in a distorted single-bond geometry to one Ca and one B atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and two B atoms. In the fourth O site, O is bonded in a distorted single-bond geometry to one Ca and one B atom. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and two B atoms. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and two B atoms. In the seventh O site, O is bonded in a 1-coordinate geometry to two equivalent Ca and one B atom. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to two Ca and two B atoms. In the ninth O site, O is bonded in a single-bond geometry to one Ca atom. In the tenth O site, O is bonded in a 1-coordinate geometry to two Ca and one B atom. In the eleventh O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent Ca and two B atoms. In the twelfth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and two B atoms. In the thirteenth O site, O is bonded in a bent 120 degrees geometry to two B atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaCa6Ti(Si2O9)2 by Materials Project

NaCa6Ti(Si2O9)2 is Esseneite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Na is bonded to eight O atoms to form distorted NaO8 hexagonal bipyramids that share edges with two equivalent TiO6 octahedra and edges with four SiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.33–2.85 Å. There are three 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 2.27–2.69 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 2.24–2.94 Å. In the third Ca site, Ca is bonded to six O atoms to form CaO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with five SiO4 tetrahedra, and an edgeedge with one CaO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Ca–O bond distances ranging from 2.35–2.47 Å. Ti is bonded to six O atoms to form TiO6 octahedra that share corners with two equivalent CaO6 octahedra, corners with four SiO4 tetrahedra, and edges with two equivalent NaO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 51°. There is two shorter (1.91 Å) and four longer (2.03 Å) Ti–O bond length. There are two 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 TiO6 octahedra, corners with two equivalent CaO6 octahedra, a cornercorner with one SiO4 tetrahedra, and an edgeedge with one NaO8 hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 32–53°. There are a spread of Si–O bond distances ranging from 1.62–1.70 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one TiO6 octahedra, corners with three equivalent CaO6 octahedra, a cornercorner with one SiO4 tetrahedra, and an edgeedge with one NaO8 hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 33–56°. There are a spread of Si–O bond distances ranging from 1.62–1.70 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to one Na, one Ca, one Ti, and one Si atom. In the second O site, O is bonded in a 3-coordinate geometry to three Ca and one Si atom. In the third O site, O is bonded in a 4-coordinate geometry to one Na, one Ca, one Ti, and one Si atom. In the fourth O site, O is bonded in a 4-coordinate geometry to three Ca and one Si atom. In the fifth O site, O is bonded in a 4-coordinate geometry to one Na, two equivalent Ca, and one O atom. The O–O bond length is 1.38 Å. In the sixth O site, O is bonded in a 4-coordinate geometry to one Na, one Ca, and two Si atoms. In the seventh O site, O is bonded to three Ca and one Ti atom to form distorted OCa3Ti tetrahedra that share a cornercorner with one OCa3Ti tetrahedra, corners with two equivalent OCa3Si trigonal pyramids, and an edgeedge with one OCa3Ti tetrahedra. In the eighth O site, O is bonded in a distorted trigonal planar geometry to two Ca and one Si atom. In the ninth O site, O is bonded to three Ca and one Si atom to form distorted OCa3Si trigonal pyramids that share corners with two equivalent OCa3Ti tetrahedra and an edgeedge with one OCa3Si trigonal pyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca7TlN4 by Materials Project

Ca7TlN4 is zeta iron carbide-derived structured and crystallizes in the orthorhombic P2_12_12 space group. The structure is three-dimensional. there are four inequivalent Ca sites. In the first Ca site, Ca is bonded in a distorted trigonal non-coplanar geometry to two equivalent Tl and three N atoms. There are one shorter (3.64 Å) and one longer (3.80 Å) Ca–Tl bond lengths. There are two shorter (2.40 Å) and one longer (2.41 Å) Ca–N bond lengths. In the second Ca site, Ca is bonded in a distorted trigonal planar geometry to one Tl and three N atoms. The Ca–Tl bond length is 3.88 Å. There are two shorter (2.34 Å) and one longer (2.42 Å) Ca–N bond lengths. In the third Ca site, Ca is bonded to six N atoms to form edge-sharing CaN6 octahedra. There are two shorter (2.62 Å) and four longer (2.66 Å) Ca–N bond lengths. In the fourth Ca site, Ca is bonded in a distorted trigonal non-coplanar geometry to two equivalent Tl and three N atoms. There are one shorter (3.67 Å) and one longer (3.82 Å) Ca–Tl bond lengths. There are a spread of Ca–N bond distances ranging from 2.37–2.42 Å. Tl is bonded in a 12-coordinate geometry to ten Ca and two equivalent Tl atoms. Both Tl–Tl bond lengths are 3.61 Å. There are two inequivalent N sites. In the first N site, N is bonded to six Ca atoms to form a mixture of edge and corner-sharing NCa6 octahedra. The corner-sharing octahedra tilt angles range from 0–52°. In the second N site, N is bonded to six Ca atoms to form a mixture of edge and corner-sharing NCa6 octahedra. The corner-sharing octahedra tilt angles range from 0–52°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KCa2(P2O9)2 by Materials Project

KCa2(P2O9)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. K is bonded to five O atoms to form distorted KO5 trigonal bipyramids that share corners with five PO4 tetrahedra. There are a spread of K–O bond distances ranging from 2.70–2.84 Å. 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 a spread of Ca–O bond distances ranging from 2.32–2.75 Å. In the second Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.79 Å. There are four inequivalent P sites. In the first P site, P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the second P site, P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent KO5 trigonal bipyramids. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. In the fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent KO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.53–1.55 Å. There are eighteen inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to two Ca and one P atom. In the second O site, O is bonded in a 1-coordinate geometry to two Ca and one P atom. In the third O site, O is bonded in a distorted single-bond geometry to one K and one P atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one K and one P atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Ca and one P atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Ca and one P atom. In the seventh O site, O is bonded in a single-bond geometry to one Ca atom. In the eighth O site, O is bonded in a single-bond geometry to one Ca atom. In the ninth O site, O is bonded in a 3-coordinate geometry to two Ca and one P atom. In the tenth O site, O is bonded in a 3-coordinate geometry to two Ca and one P atom. In the eleventh O site, O is bonded in a distorted single-bond geometry to one Ca and one P atom. In the twelfth O site, O is bonded in a distorted single-bond geometry to one Ca and one P atom. In the thirteenth O site, O is bonded in a distorted bent 120 degrees geometry to one K and one P atom. In the fourteenth O site, O is bonded in a single-bond geometry to one P atom. In the fifteenth O site, O is bonded in a single-bond geometry to one Ca and one P atom. In the sixteenth O site, O is bonded in a distorted single-bond geometry to one Ca and one P atom. In the seventeenth O site, O is bonded in a distorted single-bond geometry to one K and one P atom. In the eighteenth O site, O is bonded in a distorted single-bond geometry to one K and one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca9Mg(PO4)7 by Materials Project

Ca9Mg(PO4)7 crystallizes in the trigonal R3c space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.98 Å. In the second Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.78 Å. In the third Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.67 Å. Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (2.08 Å) and three longer (2.10 Å) Mg–O bond lengths. There are three inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one MgO6 octahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the second P site, P is bonded in a tetrahedral geometry to four O atoms. All P–O bond lengths are 1.56 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one MgO6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to two equivalent Ca, one Mg, and one P atom. In the second O site, O is bonded in a single-bond geometry to one P atom. In the third O site, O is bonded in a 1-coordinate geometry to three Ca and one P atom. In the fourth O site, O is bonded in a 1-coordinate geometry to three Ca and one P atom. In the fifth O site, O is bonded in a 1-coordinate geometry to three Ca and one P atom. In the sixth O site, O is bonded in a 3-coordinate geometry to two Ca and one P atom. In the seventh O site, O is bonded in a 1-coordinate geometry to three Ca and one P atom. In the eighth O site, O is bonded in a 1-coordinate geometry to three Ca and one P atom. In the ninth O site, O is bonded in a 4-coordinate geometry to two equivalent Ca, one Mg, and one P atom. In the tenth O site, O is bonded in a 1-coordinate geometry to three Ca and one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3Al2Ge3 by Materials Project

Ca3Al2Ge3 is Magnesium tetraboride-derived structured and crystallizes in the orthorhombic Pnma 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 five Al and six Ge atoms. There are a spread of Ca–Al bond distances ranging from 3.07–3.32 Å. There are a spread of Ca–Ge bond distances ranging from 3.07–3.49 Å. In the second Ca site, Ca is bonded in a 4-coordinate geometry to three Al and five Ge atoms. There are two shorter (3.28 Å) and one longer (3.42 Å) Ca–Al bond lengths. There are a spread of Ca–Ge bond distances ranging from 3.02–3.48 Å. In the third Ca site, Ca is bonded in a 6-coordinate geometry to three Al and six Ge atoms. There are one shorter (3.18 Å) and two longer (3.46 Å) Ca–Al bond lengths. There are a spread of Ca–Ge bond distances ranging from 3.01–3.26 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 4-coordinate geometry to five Ca and four Ge atoms. There are a spread of Al–Ge bond distances ranging from 2.57–2.79 Å. In the second Al site, Al is bonded in a 4-coordinate geometry to six Ca and four Ge atoms. There are a spread of Al–Ge bond distances ranging from 2.61–2.65 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to five Ca and three Al atoms. In the second Ge site, Ge is bonded in a 7-coordinate geometry to five Ca and three Al atoms. In the third Ge site, Ge is bonded in a 9-coordinate geometry to seven Ca and two Al atoms.

36 MATERIALS SCIENCE↗