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DOE OSTI2020

Materials Data on Ca3MgNi14 by Materials Project

Ca3MgNi14 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded in a 6-coordinate geometry to eighteen Ni atoms. There are a spread of Ca–Ni bond distances ranging from 2.88–3.26 Å. In the second Ca site, Ca is bonded in a 6-coordinate geometry to one Mg and eighteen Ni atoms. The Ca–Mg bond length is 3.44 Å. There are a spread of Ca–Ni bond distances ranging from 2.88–3.24 Å. In the third Ca site, Ca is bonded in a 12-coordinate geometry to three equivalent Mg and twelve Ni atoms. All Ca–Mg bond lengths are 3.14 Å. There are a spread of Ca–Ni bond distances ranging from 2.87–2.99 Å. Mg is bonded in a 12-coordinate geometry to four Ca and twelve Ni atoms. There are a spread of Mg–Ni bond distances ranging from 2.84–3.04 Å. There are eight inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Ca and six Ni atoms. There are three shorter (2.44 Å) and three longer (2.45 Å) Ni–Ni bond lengths. In the second Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Ca and six Ni atoms. There are three shorter (2.43 Å) and three longer (2.46 Å) Ni–Ni bond lengths. In the third Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Ca and six Ni atoms. All Ni–Ni bond lengths are 2.45 Å. In the fourth Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Ca and six Ni atoms. There are three shorter (2.44 Å) and three longer (2.46 Å) Ni–Ni bond lengths. In the fifth Ni site, Ni is bonded to four Ca, one Mg, and seven Ni atoms to form a mixture of distorted edge, face, and corner-sharing NiCa4MgNi7 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.48–2.51 Å. In the sixth Ni site, Ni is bonded to three Ca, two equivalent Mg, and seven Ni atoms to form a mixture of distorted edge, face, and corner-sharing NiCa3Mg2Ni7 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.47–2.50 Å. In the seventh Ni site, Ni is bonded to four Ca and eight Ni atoms to form a mixture of edge, face, and corner-sharing NiCa4Ni8 cuboctahedra. There are two shorter (2.49 Å) and two longer (2.50 Å) Ni–Ni bond lengths. In the eighth Ni site, Ni is bonded to three equivalent Ca, three equivalent Mg, and six Ni atoms to form NiCa3Mg3Ni6 cuboctahedra that share corners with twelve NiCa4MgNi7 cuboctahedra, edges with six equivalent NiCa3Mg3Ni6 cuboctahedra, and faces with eighteen NiCa4MgNi7 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca7Tl3N2 by Materials Project

Ca7Tl3N2 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are four inequivalent Ca sites. In the first Ca site, Ca is bonded in a linear geometry to four Tl and two equivalent N atoms. There are two shorter (3.49 Å) and two longer (3.60 Å) Ca–Tl bond lengths. Both Ca–N bond lengths are 2.48 Å. In the second Ca site, Ca is bonded in a single-bond geometry to six equivalent Tl and one N atom. There are two shorter (3.43 Å) and four longer (3.49 Å) Ca–Tl bond lengths. The Ca–N bond length is 2.33 Å. In the third Ca site, Ca is bonded in a linear geometry to four equivalent Tl and two equivalent N atoms. All Ca–Tl bond lengths are 3.48 Å. Both Ca–N bond lengths are 2.56 Å. In the fourth Ca site, Ca is bonded in a linear geometry to four Tl and two equivalent N atoms. There are two shorter (3.50 Å) and two longer (3.65 Å) Ca–Tl bond lengths. Both Ca–N bond lengths are 2.45 Å. There are two inequivalent Tl sites. In the first Tl site, Tl is bonded to twelve Ca atoms to form TlCa12 cuboctahedra that share corners with twelve TlCa12 cuboctahedra, faces with six TlCa12 cuboctahedra, and faces with eight equivalent NCa6 octahedra. In the second Tl site, Tl is bonded to ten Ca and two equivalent Tl atoms to form distorted TlCa10Tl2 cuboctahedra that share corners with eight TlCa12 cuboctahedra, corners with two equivalent NCa6 octahedra, edges with four equivalent TlCa10Tl2 cuboctahedra, faces with seven TlCa12 cuboctahedra, and faces with four equivalent NCa6 octahedra. The corner-sharing octahedral tilt angles are 45°. Both Tl–Tl bond lengths are 3.29 Å. N is bonded to six Ca atoms to form NCa6 octahedra that share corners with two equivalent TlCa10Tl2 cuboctahedra, corners with five equivalent NCa6 octahedra, and faces with eight TlCa12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2SiB5O14 by Materials Project

Ca2B5SiO14 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 2.42–2.60 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 2.36–2.78 Å. There are five inequivalent B sites. In the first B site, B is bonded to four O atoms to form BO4 tetrahedra that share a cornercorner with one BO4 tetrahedra and corners with two equivalent SiO4 tetrahedra. There is three shorter (1.47 Å) and one longer (1.48 Å) B–O bond length. In the second B site, B is bonded to four O atoms to form BO4 tetrahedra that share a cornercorner with one BO4 tetrahedra and a cornercorner with one SiO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.49 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 1.43–1.49 Å. In the fourth B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.36 Å) and two longer (1.38 Å) B–O bond length. In the fifth B site, B is bonded to four O atoms to form BO4 tetrahedra that share a cornercorner with one BO4 tetrahedra and a cornercorner with one SiO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.43–1.48 Å. Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four BO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. There are fourteen inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Ca, one B, and one Si atom. In the second O site, O is bonded in a bent 120 degrees geometry to one B and one Si atom. In the third O site, O is bonded in a 2-coordinate geometry to one Ca, one B, and one Si atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one B, and one Si atom. In the fifth O site, O is bonded in a 3-coordinate geometry to one Ca and two B atoms. In the sixth O site, O is bonded in a bent 120 degrees geometry to two equivalent Ca and two B atoms. In the seventh O site, O is bonded in a 2-coordinate geometry to one Ca and two B atoms. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and two B atoms. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and two B atoms. In the tenth O site, O is bonded in a single-bond geometry to one Ca and one B atom. In the eleventh O site, O is bonded in a distorted single-bond geometry to two equivalent Ca and one B atom. In the twelfth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and one B atom. In the thirteenth O site, O is bonded in a distorted single-bond geometry to one Ca and one B atom. In the fourteenth O site, O is bonded in a distorted single-bond geometry to two equivalent Ca and one B atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca4ZnAg3 by Materials Project

Ca4Ag3Zn crystallizes in the orthorhombic Pmm2 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 six Ag and one Zn atom. There are four shorter (3.20 Å) and two longer (3.22 Å) Ca–Ag bond lengths. The Ca–Zn bond length is 3.26 Å. In the second Ca site, Ca is bonded in a 7-coordinate geometry to five Ag and two equivalent Zn atoms. There are four shorter (3.21 Å) and one longer (3.24 Å) Ca–Ag bond lengths. Both Ca–Zn bond lengths are 3.17 Å. In the third Ca site, Ca is bonded in a 7-coordinate geometry to three Ag and four equivalent Zn atoms. There are two shorter (3.16 Å) and one longer (3.24 Å) Ca–Ag bond lengths. All Ca–Zn bond lengths are 3.20 Å. In the fourth 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 3.20–3.28 Å. There are three inequivalent Ag sites. In the first Ag site, Ag is bonded in a 9-coordinate geometry to seven Ca and two equivalent Ag atoms. Both Ag–Ag bond lengths are 2.89 Å. In the second Ag site, Ag is bonded in a 9-coordinate geometry to seven Ca and two equivalent Ag atoms. In the third Ag site, Ag is bonded in a 9-coordinate geometry to seven Ca and two equivalent Zn atoms. Both Ag–Zn bond lengths are 2.83 Å. Zn is bonded in a 9-coordinate geometry to seven Ca and two equivalent Ag atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca4Ni20H by Materials Project

Ca4Ni20H crystallizes in the monoclinic P2 space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 1-coordinate geometry to fourteen Ni and one H atom. There are a spread of Ca–Ni bond distances ranging from 2.84–3.17 Å. The Ca–H bond length is 2.44 Å. In the second Ca site, Ca is bonded in a 6-coordinate geometry to eighteen Ni atoms. There are a spread of Ca–Ni bond distances ranging from 2.79–3.16 Å. There are twelve inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to three Ca and six Ni atoms. There are a spread of Ni–Ni bond distances ranging from 2.38–2.42 Å. In the second Ni site, Ni is bonded in a 12-coordinate geometry to three Ca and six Ni atoms. There are a spread of Ni–Ni bond distances ranging from 2.38–2.42 Å. In the third Ni site, Ni is bonded in a single-bond geometry to one Ca, four Ni, and one H atom. There are two shorter (2.37 Å) and two longer (2.38 Å) Ni–Ni bond lengths. The Ni–H bond length is 1.61 Å. In the fourth Ni site, Ni is bonded in a 12-coordinate geometry to three Ca and six Ni atoms. There are two shorter (2.40 Å) and four longer (2.41 Å) Ni–Ni bond lengths. In the fifth Ni site, Ni is bonded in a distorted single-bond geometry to four Ni and two equivalent H atoms. All Ni–Ni bond lengths are 2.51 Å. There is one shorter (1.66 Å) and one longer (2.23 Å) Ni–H bond length. In the sixth Ni site, Ni is bonded to four equivalent Ca and eight Ni atoms to form a mixture of face, edge, and corner-sharing NiCa4Ni8 cuboctahedra. There are two shorter (2.44 Å) and two longer (2.48 Å) Ni–Ni bond lengths. In the seventh Ni site, Ni is bonded to four Ca and eight Ni atoms to form a mixture of face, edge, and corner-sharing NiCa4Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.44–2.47 Å. In the eighth Ni site, Ni is bonded to four Ca and eight Ni atoms to form a mixture of face, edge, and corner-sharing NiCa4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.44 Å. In the ninth Ni site, Ni is bonded to four equivalent Ca and eight Ni atoms to form a mixture of face, edge, and corner-sharing NiCa4Ni8 cuboctahedra. Both Ni–Ni bond lengths are 2.47 Å. In the tenth Ni site, Ni is bonded to four equivalent Ca and eight Ni atoms to form a mixture of face, edge, and corner-sharing NiCa4Ni8 cuboctahedra. Both Ni–Ni bond lengths are 2.48 Å. In the eleventh Ni site, Ni is bonded to four Ca and eight Ni atoms to form a mixture of face, edge, and corner-sharing NiCa4Ni8 cuboctahedra. In the twelfth Ni site, Ni is bonded to four Ca and eight Ni atoms to form a mixture of face, edge, and corner-sharing NiCa4Ni8 cuboctahedra. H is bonded in a 6-coordinate geometry to two equivalent Ca and four Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca5(Si2Au3)2 by Materials Project

Ca5(Au3Si2)2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are ten inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 12-coordinate geometry to nine Au+0.33- and three equivalent Si2- atoms. There are a spread of Ca–Au bond distances ranging from 3.05–3.37 Å. There are one shorter (3.13 Å) and two longer (3.45 Å) Ca–Si bond lengths. In the second Ca2+ site, Ca2+ is bonded in a 12-coordinate geometry to six Au+0.33- and six Si2- atoms. There are a spread of Ca–Au bond distances ranging from 3.05–3.17 Å. There are a spread of Ca–Si bond distances ranging from 3.12–3.40 Å. In the third Ca2+ site, Ca2+ is bonded in a 12-coordinate geometry to eight Au+0.33- and four Si2- atoms. There are a spread of Ca–Au bond distances ranging from 3.02–3.28 Å. There are a spread of Ca–Si bond distances ranging from 3.20–3.46 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 12-coordinate geometry to seven Au+0.33- and five Si2- atoms. There are a spread of Ca–Au bond distances ranging from 3.06–3.23 Å. There are a spread of Ca–Si bond distances ranging from 3.11–3.38 Å. In the fifth Ca2+ site, Ca2+ is bonded in a 12-coordinate geometry to six Au+0.33- and six Si2- atoms. There are a spread of Ca–Au bond distances ranging from 3.06–3.17 Å. There are a spread of Ca–Si bond distances ranging from 3.13–3.39 Å. In the sixth Ca2+ site, Ca2+ is bonded in a 12-coordinate geometry to nine Au+0.33- and three Si2- atoms. There are a spread of Ca–Au bond distances ranging from 3.03–3.60 Å. There are one shorter (3.16 Å) and two longer (3.19 Å) Ca–Si bond lengths. In the seventh Ca2+ site, Ca2+ is bonded in a 12-coordinate geometry to six Au+0.33- and six Si2- atoms. There are a spread of Ca–Au bond distances ranging from 3.14–3.37 Å. There are a spread of Ca–Si bond distances ranging from 3.02–3.23 Å. In the eighth Ca2+ site, Ca2+ is bonded in a 11-coordinate geometry to eight Au+0.33- and three Si2- atoms. There are a spread of Ca–Au bond distances ranging from 3.06–3.25 Å. There are two shorter (3.19 Å) and one longer (3.25 Å) Ca–Si bond lengths. In the ninth Ca2+ site, Ca2+ is bonded in a 12-coordinate geometry to six Au+0.33- and six Si2- atoms. There are a spread of Ca–Au bond distances ranging from 3.16–3.34 Å. There are a spread of Ca–Si bond distances ranging from 3.05–3.26 Å. In the tenth Ca2+ site, Ca2+ is bonded in a 12-coordinate geometry to six Au+0.33- and six Si2- atoms. There are a spread of Ca–Au bond distances ranging from 3.16–3.33 Å. There are a spread of Ca–Si bond distances ranging from 3.03–3.27 Å. There are twelve inequivalent Au+0.33- sites. In the first Au+0.33- site, Au+0.33- is bonded in a 10-coordinate geometry to six Ca2+, three Au+0.33-, and one Si2- atom. There are two shorter (2.81 Å) and one longer (2.86 Å) Au–Au bond lengths. The Au–Si bond length is 2.64 Å. In the second Au+0.33- site, Au+0.33- is bonded in a 10-coordinate geometry to six Ca2+, three Au+0.33-, and one Si2- atom. There are two shorter (2.79 Å) and one longer (2.90 Å) Au–Au bond lengths. The Au–Si bond length is 2.66 Å. In the third Au+0.33- site, Au+0.33- is bonded in a 10-coordinate geometry to six Ca2+, one Au+0.33-, and three Si2- atoms. The Au–Au bond length is 3.16 Å. There are two shorter (2.62 Å) and one longer (2.68 Å) Au–Si bond lengths. In the fourth Au+0.33- site, Au+0.33- is bonded in a 10-coordinate geometry to six Ca2+, one Au+0.33-, and three Si2- atoms. The Au–Au bond length is 3.19 Å. There are two shorter (2.61 Å) and one longer (2.68 Å) Au–Si bond lengths. In the fifth Au+0.33- site, Au+0.33- is bonded in a 10-coordinate geometry to six Ca2+, one Au+0.33-, and three Si2- atoms. The Au–Au bond length is 3.12 Å. There are two shorter (2.61 Å) and one longer (2.65 Å) Au–Si bond lengths. In the sixth Au+0.33- site, Au+0.33- is bonded in a 1-coordinate geometry to five Ca2+, three Au+0.33-, and one Si2- atom. The Au–Au bond length is 3.09 Å. The Au–Si bond length is 2.48 Å. In the seventh Au+0.33- site, Au+0.33- is bonded in a 1-coordinate geometry to six Ca2+, three Au+0.33-, and one Si2- atom. The Au–Au bond length is 3.20 Å. The Au–Si bond length is 2.51 Å. In the eighth Au+0.33- site, Au+0.33- is bonded in a 3-coordinate geometry to six Ca2+, one Au+0.33-, and three Si2- atoms. There are two shorter (2.56 Å) and one longer (2.66 Å) Au–Si bond lengths. In the ninth Au+0.33- site, Au+0.33- is bonded in a 10-coordinate geometry to six Ca2+, one Au+0.33-, and three Si2- atoms. There are two shorter (2.61 Å) and one longer (2.69 Å) Au–Si bond lengths. In the tenth Au+0.33- site, Au+0.33- is bonded in a 10-coordinate geometry to six Ca2+, one Au+0.33-, and three Si2- atoms. There are two shorter (2.61 Å) and one longer (2.67 Å) Au–Si bond lengths. In the eleventh Au+0.33- site, Au+0.33- is bonded in a 10-coordinate geometry to six Ca2+, two Au+0.33-, and two equivalent Si2- atoms. Both Au–Si bond lengths are 2.54 Å. In the twelfth Au+0.33- site, Au+0.33- is bonded in a 2-coordinate geometry to six Ca2+, two Au+0.33-, and two equivalent Si2- atoms. Both Au–Si bond lengths are 2.47 Å. There are eight inequivalent Si2- sites. In the first Si2- site, Si2- is bonded in a 4-coordinate geometry to six Ca2+ and four Au+0.33- atoms. In the second Si2- site, Si2- is bonded in a 3-coordinate geometry to six Ca2+, three Au+0.33-, and one Si2- atom. The Si–Si bond length is 2.56 Å. In the third Si2- site, Si2- is bonded in a 3-coordinate geometry to six Ca2+, three Au+0.33-, and one Si2- atom. The Si–Si bond length is 2.55 Å. In the fourth Si2- site, Si2- is bonded in a 3-coordinate geometry to six Ca2+, three Au+0.33-, and one Si2- atom. The Si–Si bond length is 2.53 Å. In the fifth Si2- site, Si2- is bonded in a 4-coordinate geometry to six Ca2+ and four Au+0.33- atoms. In the sixth Si2- site, Si2- is bonded in a 3-coordinate geometry to six Ca2+, three Au+0.33-, and one Si2- atom. In the seventh Si2- site, Si2- is bonded in a 3-coordinate geometry to six Ca2+, three Au+0.33-, and one Si2- atom. In the eighth Si2- site, Si2- is bonded in a 3-coordinate geometry to six Ca2+, three Au+0.33-, and one Si2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca4GaSi3 by Materials Project

Ca4GaSi3 crystallizes in the orthorhombic Pmm2 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 one Ga and six Si atoms. The Ca–Ga bond length is 3.19 Å. There are four shorter (3.11 Å) and two longer (3.14 Å) Ca–Si bond lengths. In the second Ca site, Ca is bonded in a 7-coordinate geometry to two equivalent Ga and five Si atoms. Both Ca–Ga bond lengths are 3.21 Å. There are four shorter (3.11 Å) and one longer (3.16 Å) Ca–Si bond lengths. In the third Ca site, Ca is bonded in a 7-coordinate geometry to four equivalent Ga and three Si atoms. All Ca–Ga bond lengths are 3.11 Å. There are one shorter (3.17 Å) and two longer (3.22 Å) Ca–Si bond lengths. In the fourth Ca site, Ca is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Ca–Si bond distances ranging from 3.11–3.16 Å. Ga is bonded in a 9-coordinate geometry to seven Ca and two equivalent Si atoms. Both Ga–Si bond lengths are 2.53 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to seven Ca and two equivalent Si atoms. Both Si–Si bond lengths are 2.48 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to seven Ca and two equivalent Si atoms. In the third Si site, Si is bonded in a 9-coordinate geometry to seven Ca and two equivalent Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3Mg by Materials Project

MgCa3 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded to ten Ca and two equivalent Mg atoms to form a mixture of distorted face, edge, and corner-sharing CaCa10Mg2 cuboctahedra. There are a spread of Ca–Ca bond distances ranging from 3.66–3.79 Å. Both Ca–Mg bond lengths are 3.68 Å. In the second Ca site, Ca is bonded to eight Ca and four equivalent Mg atoms to form a mixture of distorted face, edge, and corner-sharing CaCa8Mg4 cuboctahedra. There are two shorter (3.73 Å) and two longer (3.78 Å) Ca–Ca bond lengths. All Ca–Mg bond lengths are 3.71 Å. In the third Ca site, Ca is bonded to eight Ca and four equivalent Mg atoms to form distorted CaCa8Mg4 cuboctahedra that share corners with ten equivalent CaCa8Mg4 cuboctahedra, edges with fourteen CaCa10Mg2 cuboctahedra, and faces with sixteen CaCa10Mg2 cuboctahedra. Both Ca–Ca bond lengths are 3.78 Å. There are two shorter (3.72 Å) and two longer (3.73 Å) Ca–Mg bond lengths. Mg is bonded in a distorted q6 geometry to ten Ca atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2Al4Si8O33 by Materials Project

Ca2Al4Si8O33 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 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.29–2.89 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 2.30–2.88 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 1.73–1.81 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 is two shorter (1.73 Å) and two longer (1.80 Å) Al–O bond length. 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 1.73–1.81 Å. There are eight 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 1.61–1.65 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 1.61–1.65 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the fifth 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 1.60–1.66 Å. In the sixth 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 1.60–1.66 Å. In the seventh 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 1.60–1.66 Å. In the eighth 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 1.60–1.66 Å. There are thirty-three 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 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 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 bent 150 degrees geometry to 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 bent 150 degrees geometry to one Al and one Si atom. In the tenth O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the eleventh O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the twelfth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the thirteenth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Al, and one Si atom. In the fourteenth O site, O is bonded in a distorted trigonal planar geometry to one Ca, 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 distorted trigonal planar geometry to one Ca, one Al, and one Si atom. In the seventeenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the eighteenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the nineteenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the twentieth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the twenty-first 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 twenty-second 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 twenty-third O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Al, and one Si atom. In the twenty-fourth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Al, and one Si atom. In the twenty-fifth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Al, and one Si atom. In the twenty-sixth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Al, and one Si atom. In the twenty-seventh O site, O is bonded in a water-like geometry to one Ca and one O atom. The O–O bond length is 1.33 Å. In the twenty-eighth O site, O is bonded in a bent 120 degrees geometry to two O atoms. The O–O bond length is 1.26 Å. In the twenty-ninth O site, O is bonded in a 2-coordinate geometry to one Ca and one O atom. The O–O bond length is 1.24 Å. In the thirtieth O site, O is bonded in a distorted L-shaped geometry to one Ca and one O atom. In the thirty-first O site, O is bonded in a single-bond geometry to one O atom. In the thirty-second O site, O is bonded in a single-bond geometry to one O atom. In the thirty-third O site, O is bonded in a single-bond geometry to one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca8(DySe4)3 by Materials Project

Ca8(DySe4)3 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. there are four inequivalent Ca sites. In the first Ca site, Ca is bonded to six Se atoms to form CaSe6 octahedra that share corners with five equivalent CaSe6 octahedra, edges with two equivalent DySe6 octahedra, and edges with ten CaSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Ca–Se bond distances ranging from 2.90–2.98 Å. In the second Ca site, Ca is bonded to six Se atoms to form CaSe6 octahedra that share a cornercorner with one DySe6 octahedra, corners with five CaSe6 octahedra, and edges with twelve CaSe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Ca–Se bond distances ranging from 2.94–3.06 Å. In the third Ca site, Ca is bonded to six Se atoms to form CaSe6 octahedra that share a cornercorner with one DySe6 octahedra, corners with five CaSe6 octahedra, edges with four CaSe6 octahedra, and edges with six DySe6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Ca–Se bond distances ranging from 2.91–3.05 Å. In the fourth Ca site, Ca is bonded to six Se atoms to form CaSe6 octahedra that share a cornercorner with one DySe6 octahedra, corners with five equivalent CaSe6 octahedra, edges with two equivalent DySe6 octahedra, and edges with ten CaSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Ca–Se bond distances ranging from 2.94–3.02 Å. There are two inequivalent Dy sites. In the first Dy site, Dy is bonded to six Se atoms to form DySe6 octahedra that share corners with two CaSe6 octahedra, corners with four equivalent DySe6 octahedra, edges with two equivalent DySe6 octahedra, and edges with eight CaSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of Dy–Se bond distances ranging from 2.77–3.00 Å. In the second Dy site, Dy is bonded to six Se atoms to form DySe6 octahedra that share corners with two equivalent CaSe6 octahedra, corners with four equivalent DySe6 octahedra, edges with four equivalent CaSe6 octahedra, and edges with four equivalent DySe6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are two shorter (2.91 Å) and four longer (2.94 Å) Dy–Se bond lengths. There are seven inequivalent Se sites. In the first Se site, Se is bonded to three Ca and three Dy atoms to form SeCa3Dy3 octahedra that share corners with six SeCa3Dy3 octahedra, edges with four SeCa6 octahedra, and edges with four equivalent SeCa3Dy2 square pyramids. The corner-sharing octahedra tilt angles range from 0–3°. In the second Se site, Se is bonded to six Ca atoms to form SeCa6 octahedra that share corners with five SeCa6 octahedra, edges with ten SeCa3Dy3 octahedra, and edges with two equivalent SeCa3Dy2 square pyramids. The corner-sharing octahedra tilt angles range from 0–1°. In the third Se site, Se is bonded to three Ca and two equivalent Dy atoms to form SeCa3Dy2 square pyramids that share a cornercorner with one SeCa6 octahedra, corners with four equivalent SeCa3Dy2 square pyramids, and edges with eight SeCa3Dy3 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth Se site, Se is bonded to six Ca atoms to form SeCa6 octahedra that share corners with six SeCa3Dy3 octahedra and edges with twelve SeCa6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fifth Se site, Se is bonded to five Ca and one Dy atom to form SeCa5Dy octahedra that share corners with five SeCa6 octahedra, edges with ten SeCa3Dy3 octahedra, and edges with two equivalent SeCa3Dy2 square pyramids. The corner-sharing octahedra tilt angles range from 0–4°. In the sixth Se site, Se is bonded to six Ca atoms to form SeCa6 octahedra that share corners with four equivalent SeCa6 octahedra, corners with two equivalent SeCa3Dy2 square pyramids, and edges with twelve SeCa6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the seventh Se site, Se is bonded in a square co-planar geometry to one Ca and three Dy atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaMgZn by Materials Project

MgZnCa crystallizes in the orthorhombic Amm2 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 three equivalent Ca, seven Mg, and five Zn atoms. There are one shorter (3.57 Å) and two longer (3.62 Å) Ca–Ca bond lengths. There are a spread of Ca–Mg bond distances ranging from 3.45–3.51 Å. There are a spread of Ca–Zn bond distances ranging from 3.32–3.54 Å. In the second Ca site, Ca is bonded in a 12-coordinate geometry to four Ca, five Mg, and seven Zn atoms. The Ca–Ca bond length is 3.44 Å. There are a spread of Ca–Mg bond distances ranging from 3.36–3.54 Å. There are a spread of Ca–Zn bond distances ranging from 3.39–3.51 Å. There are two inequivalent Mg sites. In the first Mg site, Mg is bonded to six Ca, two equivalent Mg, and four Zn atoms to form distorted MgCa6Mg2Zn4 cuboctahedra that share corners with two equivalent ZnCa6Mg6 cuboctahedra, corners with four equivalent MgCa6Mg4Zn2 cuboctahedra, edges with six equivalent MgCa6Mg2Zn4 cuboctahedra, faces with three equivalent ZnCa6Mg6 cuboctahedra, and faces with eight MgCa6Mg2Zn4 cuboctahedra. Both Mg–Mg bond lengths are 3.10 Å. There are a spread of Mg–Zn bond distances ranging from 2.90–3.06 Å. In the second Mg site, Mg is bonded to six Ca, four Mg, and two equivalent Zn atoms to form distorted MgCa6Mg4Zn2 cuboctahedra that share corners with eight MgCa6Mg2Zn4 cuboctahedra, edges with two equivalent MgCa6Mg4Zn2 cuboctahedra, faces with four equivalent ZnCa6Mg6 cuboctahedra, and faces with ten MgCa6Mg2Zn4 cuboctahedra. There are one shorter (2.93 Å) and one longer (3.02 Å) Mg–Mg bond lengths. There are one shorter (2.85 Å) and one longer (3.00 Å) Mg–Zn bond lengths. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded to six Ca and six Mg atoms to form distorted ZnCa6Mg6 cuboctahedra that share corners with four equivalent MgCa6Mg2Zn4 cuboctahedra, corners with four equivalent ZnCa6Mg6 cuboctahedra, edges with two equivalent ZnCa6Mg6 cuboctahedra, and faces with fourteen MgCa6Mg2Zn4 cuboctahedra. In the second Zn site, Zn is bonded in a 2-coordinate geometry to six Ca, two equivalent Mg, and two Zn atoms. There are one shorter (2.74 Å) and one longer (2.77 Å) Zn–Zn bond lengths. In the third Zn site, Zn is bonded in a 12-coordinate geometry to six Ca, two equivalent Mg, and two equivalent Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca4GaSn3 by Materials Project

Ca4GaSn3 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are four inequivalent Ca sites. In the first Ca site, Ca is bonded in a 5-coordinate geometry to one Ga and six Sn atoms. The Ca–Ga bond length is 3.21 Å. There are four shorter (3.29 Å) and two longer (3.47 Å) Ca–Sn bond lengths. In the second Ca site, Ca is bonded in a 7-coordinate geometry to two equivalent Ga and five Sn atoms. Both Ca–Ga bond lengths are 3.38 Å. There are one shorter (3.24 Å) and four longer (3.30 Å) Ca–Sn bond lengths. In the third Ca site, Ca is bonded in a 7-coordinate geometry to four equivalent Ga and three Sn atoms. All Ca–Ga bond lengths are 3.29 Å. There are one shorter (3.23 Å) and two longer (3.36 Å) Ca–Sn bond lengths. In the fourth 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 3.28–3.45 Å. Ga is bonded in a 9-coordinate geometry to seven Ca and two equivalent Sn atoms. Both Ga–Sn bond lengths are 2.84 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to seven Ca and two equivalent Sn atoms. Both Sn–Sn bond lengths are 2.92 Å. In the second Sn site, Sn is bonded in a 9-coordinate geometry to seven Ca and two equivalent Sn atoms. In the third Sn site, Sn is bonded in a 9-coordinate geometry to seven Ca and two equivalent Ga atoms.

36 MATERIALS SCIENCE↗
NASA NTRS2004

Calcium balance in mature male rats with unloaded hindlimbs

BACKGROUND: Calcium balances, regulated by the calcium endocrine system, are negative during spaceflight but have not been reported in flight simulation models using fully mature small animals. METHODS: We conducted two calcium (Ca) balance studies in 6-mo-old male rats exposed to a model that unloads the hindlimbs (HU) for 4 wk. Control (C) and HU rats were fed diets with 0.5% Ca in the first and 0.1% Ca in the second study. Housing in metabolic cages enabled daily food and water intake measurements as well as collections of urine and fecal specimens. At necropsy, blood was obtained for measures of Ca-regulating hormones. RESULTS: Both C and HU rats adjusted to housing and diets with decreases in body weight and negative Ca balances during the first week of each experiment. Thereafter, averages of Ca balances were more negative in the unloaded rats than controls: -8.1 vs. -1.6 mg x d(-1) in rats fed 0.5% (p < 0.05). This difference was not due to urinary Ca excretion since it was lower in HU than C rats (1.27 +/- 0.51 mg x d(-1) vs. 2.35 +/- 0.82 mg x d(-1), p < 0.05). Fecal Ca in HU rats exceeded dietary Ca by 4-7%, Restricting dietary Ca to 0.1% was followed by an increase in serum 1,25-dihydroxyvitamin D (1,25-D) and greater intestinal Ca absorption than in rats fed 0.5% Ca. Ca balances in rats fed 0.1% Ca were also more negative in HU than C rats (-2.4 vs. -0.03 mg x d(-1), p < 0.05). Parathyroid hormone (PTH) was suppressed and 1,25-D increased in HU rats fed 0.5% Ca. C rats fed 0.1% Ca had increased PTH and 1,25-D was the same as in the HU group. CONCLUSION: After adaptation, Ca balances were more negative in mature male rats with unloaded hindlimbs than controls, an effect from increased secretion and loss of endogenous fecal Ca associated with increased 1,25-D in Ca-replete and Ca-restricted rats.

Hindlimb Suspension/physiology↗
DOE OSTI2020

Materials Data on CaGeAu by Materials Project

CaAuGe 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 Au and six Ge atoms. There are a spread of Ca–Au bond distances ranging from 3.11–3.25 Å. There are a spread of Ca–Ge bond distances ranging from 3.13–3.36 Å. In the second Ca site, Ca is bonded in a 12-coordinate geometry to six Au and six Ge atoms. There are a spread of Ca–Au bond distances ranging from 3.23–3.36 Å. There are a spread of Ca–Ge bond distances ranging from 3.10–3.24 Å. In the third Ca site, Ca is bonded in a 12-coordinate geometry to six Au and six Ge atoms. There are a spread of Ca–Au bond distances ranging from 3.10–3.22 Å. There are a spread of Ca–Ge bond distances ranging from 3.24–3.36 Å. There are three inequivalent Au sites. In the first Au site, Au is bonded in a 10-coordinate geometry to six Ca and four Ge atoms. There are a spread of Au–Ge bond distances ranging from 2.66–2.97 Å. In the second Au site, Au is bonded in a 10-coordinate geometry to six Ca, one Au, and three equivalent Ge atoms. The Au–Au bond length is 3.14 Å. There are two shorter (2.65 Å) and one longer (2.68 Å) Au–Ge bond lengths. In the third Au site, Au is bonded in a 10-coordinate geometry to six Ca, one Au, and three Ge atoms. There are one shorter (2.62 Å) and two longer (2.65 Å) Au–Ge bond lengths. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to six Ca, three Au, and one Ge atom. The Ge–Ge bond length is 2.73 Å. In the second Ge site, Ge is bonded in a 10-coordinate geometry to six Ca, three equivalent Au, and one Ge atom. In the third Ge site, Ge is bonded in a 10-coordinate geometry to six Ca and four Au atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaCuGe by Materials Project

CaCuGe 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 Cu and six Ge atoms. There are a spread of Ca–Cu bond distances ranging from 2.98–3.19 Å. There are a spread of Ca–Ge bond distances ranging from 3.03–3.21 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 3.17–3.24 Å. There are a spread of Ca–Ge bond distances ranging from 3.01–3.09 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 3.04–3.08 Å. There are a spread of Ca–Ge bond distances ranging from 3.13–3.23 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 2.94 Å. There are one shorter (2.51 Å) and two longer (2.53 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 (2.53 Å) and one longer (2.59 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 2.54–2.83 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 2.76 Å. In the second Ge site, Ge is bonded in a 10-coordinate geometry to six Ca and four Cu atoms. In the third Ge site, Ge is bonded in a 10-coordinate geometry to six Ca, three equivalent Cu, and one Ge atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca4(PPd)5 by Materials Project

Ca4(PdP)5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded to five Pd and seven P atoms to form a mixture of face and edge-sharing CaP7Pd5 cuboctahedra. There are a spread of Ca–Pd bond distances ranging from 3.07–3.15 Å. There are a spread of Ca–P bond distances ranging from 3.11–3.16 Å. In the second Ca site, Ca is bonded in a 10-coordinate geometry to eight Pd and six P atoms. There are a spread of Ca–Pd bond distances ranging from 3.17–3.23 Å. There are a spread of Ca–P bond distances ranging from 3.11–3.20 Å. There are five inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to six equivalent Ca and three P atoms. There are two shorter (2.36 Å) and one longer (2.41 Å) Pd–P bond lengths. In the second Pd site, Pd is bonded to four equivalent Ca, four equivalent Pd, and four P atoms to form a mixture of distorted face and corner-sharing PdCa4P4Pd4 cuboctahedra. All Pd–Pd bond lengths are 2.92 Å. There are two shorter (2.49 Å) and two longer (2.51 Å) Pd–P bond lengths. In the third Pd site, Pd is bonded in a 9-coordinate geometry to six Ca and three P atoms. All Pd–P bond lengths are 2.36 Å. In the fourth Pd site, Pd is bonded in a 9-coordinate geometry to six Ca and three P atoms. There are one shorter (2.34 Å) and two longer (2.38 Å) Pd–P bond lengths. In the fifth Pd site, Pd is bonded to four equivalent Ca, four equivalent Pd, and four P atoms to form a mixture of distorted face and corner-sharing PdCa4P4Pd4 cuboctahedra. There are two shorter (2.49 Å) and two longer (2.51 Å) Pd–P bond lengths. There are five inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to six equivalent Ca, two equivalent Pd, and one P atom. The P–P bond length is 2.23 Å. In the second P site, P is bonded in a 9-coordinate geometry to four equivalent Ca and five Pd atoms. In the third P site, P is bonded in a 9-coordinate geometry to four equivalent Ca and five Pd atoms. In the fourth P site, P is bonded in a 9-coordinate geometry to six Ca, two equivalent Pd, and one P atom. In the fifth P site, P is bonded in a 9-coordinate geometry to six Ca and three Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaAlSi by Materials Project

CaAlSi crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded to six Al and six Si atoms to form a mixture of edge and face-sharing CaAl6Si6 cuboctahedra. There are three shorter (3.16 Å) and three longer (3.23 Å) Ca–Al bond lengths. There are three shorter (3.26 Å) and three longer (3.38 Å) Ca–Si bond lengths. In the second Ca site, Ca is bonded to six Al and six Si atoms to form a mixture of edge and face-sharing CaAl6Si6 cuboctahedra. There are three shorter (3.16 Å) and three longer (3.26 Å) Ca–Al bond lengths. There are three shorter (3.24 Å) and three longer (3.39 Å) Ca–Si bond lengths. In the third Ca site, Ca is bonded to six Al and six Si atoms to form a mixture of distorted edge and face-sharing CaAl6Si6 cuboctahedra. All Ca–Al bond lengths are 3.40 Å. All Ca–Si bond lengths are 3.18 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 3-coordinate geometry to six Ca and three equivalent Si atoms. All Al–Si bond lengths are 2.45 Å. In the second Al site, Al is bonded in a distorted trigonal planar geometry to six Ca and three equivalent Si atoms. All Al–Si bond lengths are 2.43 Å. In the third Al site, Al is bonded in a 3-coordinate geometry to six Ca and three equivalent Si atoms. All Al–Si bond lengths are 2.45 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 3-coordinate geometry to six Ca and three equivalent Al atoms. In the second Si site, Si is bonded in a 3-coordinate geometry to six Ca and three equivalent Al atoms. In the third Si site, Si is bonded in a 3-coordinate geometry to six Ca and three equivalent Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5Ca7Sn11 by Materials Project

Li5Ca7Sn11 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are three inequivalent Li sites. In the first Li site, Li is bonded to four Sn atoms to form LiSn4 tetrahedra that share corners with two equivalent LiSn4 tetrahedra, a cornercorner with one CaSn7 trigonal bipyramid, edges with two equivalent LiSn4 tetrahedra, and edges with two equivalent CaSn7 trigonal bipyramids. There are a spread of Li–Sn bond distances ranging from 2.81–2.88 Å. In the second Li site, Li is bonded in a 1-coordinate geometry to five Sn atoms. There are one shorter (2.87 Å) and four longer (2.99 Å) Li–Sn bond lengths. In the third Li site, Li is bonded in a 3-coordinate geometry to five Sn atoms. There are a spread of Li–Sn bond distances ranging from 2.87–3.35 Å. There are four inequivalent Ca sites. In the first Ca site, Ca is bonded to seven Sn atoms to form distorted CaSn7 trigonal bipyramids that share a cornercorner with one LiSn4 tetrahedra, edges with two equivalent LiSn4 tetrahedra, and faces with two equivalent CaSn7 trigonal bipyramids. There are a spread of Ca–Sn bond distances ranging from 3.22–3.83 Å. In the second 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 3.25–3.52 Å. In the third Ca site, Ca is bonded in a 8-coordinate geometry to eight Sn atoms. There are a spread of Ca–Sn bond distances ranging from 3.30–3.43 Å. In the fourth Ca site, Ca is bonded in a 10-coordinate geometry to ten Sn atoms. There are two shorter (3.32 Å) and eight longer (3.41 Å) Ca–Sn bond lengths. There are six inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to three Li, three Ca, and two Sn atoms. There are one shorter (2.85 Å) and one longer (2.93 Å) Sn–Sn bond lengths. In the second Sn site, Sn is bonded in a 8-coordinate geometry to six Ca and two Sn atoms. The Sn–Sn bond length is 2.95 Å. In the third Sn site, Sn is bonded in a 10-coordinate geometry to two equivalent Li, six Ca, and two Sn atoms. There are one shorter (2.95 Å) and one longer (2.99 Å) Sn–Sn bond lengths. In the fourth Sn site, Sn is bonded in a 9-coordinate geometry to five Li, three Ca, and one Sn atom. In the fifth Sn site, Sn is bonded in a 1-coordinate geometry to one Li, six Ca, and two Sn atoms. The Sn–Sn bond length is 2.91 Å. In the sixth Sn site, Sn is bonded in a 1-coordinate geometry to one Li, six Ca, and two equivalent Sn atoms.

36 MATERIALS SCIENCE↗