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DOE OSTI2020

Materials Data on Na5Ca4(SiO3)6 by Materials Project

Na5Ca4(SiO3)6 crystallizes in the trigonal P3_1 space group. The structure is three-dimensional. there are five inequivalent Na sites. In the first Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.30–2.75 Å. In the second Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.26–2.68 Å. In the third Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.43–2.92 Å. In the fourth Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.52–2.89 Å. In the fifth Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.52–3.02 Å. There are four 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 2.29–2.80 Å. In the second Ca site, Ca is bonded to seven O atoms to form distorted CaO7 hexagonal pyramids that share a cornercorner with one CaO6 octahedra, corners with three SiO4 tetrahedra, an edgeedge with one CaO6 octahedra, and edges with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 73°. There are a spread of Ca–O bond distances ranging from 2.30–2.63 Å. In the third 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 2.30–2.75 Å. In the fourth Ca site, Ca is bonded to six O atoms to form CaO6 octahedra that share a cornercorner with one CaO7 hexagonal pyramid, corners with six SiO4 tetrahedra, and an edgeedge with one CaO7 hexagonal pyramid. There are a spread of Ca–O bond distances ranging from 2.31–2.47 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 a cornercorner with one CaO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of Si–O bond distances ranging from 1.64–1.69 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one CaO6 octahedra, corners with two SiO4 tetrahedra, and an edgeedge with one CaO7 hexagonal pyramid. The corner-sharing octahedral tilt angles are 45°. There are a spread of Si–O bond distances ranging from 1.62–1.69 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one CaO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Si–O bond distances ranging from 1.60–1.68 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one CaO7 hexagonal pyramid, a cornercorner with one CaO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Si–O bond distances ranging from 1.62–1.70 Å. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one CaO7 hexagonal pyramid, a cornercorner with one CaO6 octahedra, corners with two SiO4 tetrahedra, and an edgeedge with one CaO7 hexagonal pyramid. The corner-sharing octahedral tilt angles are 44°. There is two shorter (1.62 Å) and two longer (1.68 Å) Si–O bond length. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one CaO7 hexagonal pyramid, a cornercorner with one CaO6 octahedra, corners with two SiO4 tetrahedra, and an edgeedge with one CaO7 hexagonal pyramid. The corner-sharing octahedral tilt angles are 47°. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. There are eighteen inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to four Ca and one Si atom. In the second O site, O is bonded in a bent 150 degrees geometry to two equivalent Na and two Si atoms. In the third O site, O is bonded in a 1-coordinate geometry to two Na, two Ca, 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 5-coordinate geometry to four Na and one Si atom. In the sixth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Na, two Ca, and one Si atom. In the seventh O site, O is bonded in a 2-coordinate geometry to two equivalent Na, one Ca, and two Si atoms. In the eighth O site, O is bonded in a 2-coordinate geometry to three Na and two Si atoms. In the ninth O site, O is bonded in a 1-coordinate geometry to two Na, two Ca, and one Si atom. In the tenth O site, O is bonded in a 5-coordinate geometry to two Na, two Ca, and one Si atom. In the eleventh O site, O is bonded in a 5-coordinate geometry to three Na and two Si atoms. In the twelfth O site, O is bonded in a 1-coordinate geometry to two Na, two Ca, and one Si atom. In the thirteenth O site, O is bonded in a 4-coordinate geometry to three Na, one Ca, and one Si atom. In the fourteenth O site, O is bonded in a 2-coordinate geometry to two Na, one Ca, and two Si atoms. In the fifteenth O site, O is bonded in a 5-coordinate geometry to three Na, one Ca, and one Si atom. In the sixteenth O site, O is bonded in a 5-coordinate geometry to three Na, one Ca, and one Si atom. In the seventeenth O site, O is bonded in a distorted rectangular see-saw-like geometry to three Ca and one Si atom. In the eighteenth O site, O is bonded in a distorted linear geometry to two Na, one Ca, and two Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2AlPbOF8 by Materials Project

Ca2AlPbOF8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Ca sites. In the first Ca site, Ca is bonded in a distorted body-centered cubic geometry to eight F atoms. There are a spread of Ca–F bond distances ranging from 2.30–2.66 Å. In the second Ca site, Ca is bonded in a 8-coordinate geometry to one O and seven F atoms. The Ca–O bond length is 2.48 Å. There are a spread of Ca–F bond distances ranging from 2.28–2.57 Å. In the third Ca site, Ca is bonded in a distorted body-centered cubic geometry to eight F atoms. There are a spread of Ca–F bond distances ranging from 2.29–2.69 Å. In the fourth Ca site, Ca is bonded in a distorted body-centered cubic geometry to one O and seven F atoms. The Ca–O bond length is 2.50 Å. There are a spread of Ca–F bond distances ranging from 2.33–2.51 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to six F atoms to form AlF6 octahedra that share corners with three equivalent PbO2F3 square pyramids. There are a spread of Al–F bond distances ranging from 1.81–1.84 Å. In the second Al site, Al is bonded to one O and five F atoms to form AlOF5 octahedra that share a cornercorner with one PbO2F3 square pyramid. The Al–O bond length is 1.92 Å. There are a spread of Al–F bond distances ranging from 1.82–1.90 Å. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded to two O and three F atoms to form PbO2F3 square pyramids that share corners with four AlF6 octahedra. The corner-sharing octahedra tilt angles range from 36–63°. There are one shorter (1.98 Å) and one longer (2.02 Å) Pb–O bond lengths. There are a spread of Pb–F bond distances ranging from 2.22–2.43 Å. In the second Pb site, Pb is bonded in a 5-coordinate geometry to one O and four F atoms. The Pb–O bond length is 2.60 Å. There are a spread of Pb–F bond distances ranging from 2.31–2.56 Å. There are two inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two Ca and one Pb atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Al and two Pb atoms. There are sixteen inequivalent F sites. In the first F site, F is bonded to four Ca atoms to form a mixture of corner and edge-sharing FCa4 tetrahedra. In the second F site, F is bonded to four Ca atoms to form a mixture of corner and edge-sharing FCa4 tetrahedra. In the third F site, F is bonded in a trigonal non-coplanar geometry to two Ca and one Al atom. In the fourth F site, F is bonded in a trigonal non-coplanar geometry to two Ca and one Al atom. In the fifth F site, F is bonded in a 1-coordinate geometry to two Ca and one Al atom. In the sixth F site, F is bonded in a 2-coordinate geometry to two Ca and one Al atom. In the seventh F site, F is bonded to four Ca atoms to form a mixture of corner and edge-sharing FCa4 tetrahedra. In the eighth F site, F is bonded to four Ca atoms to form a mixture of corner and edge-sharing FCa4 tetrahedra. In the ninth F site, F is bonded in a distorted single-bond geometry to one Al and one Pb atom. In the tenth F site, F is bonded in a distorted single-bond geometry to one Al and one Pb atom. In the eleventh F site, F is bonded in a distorted single-bond geometry to one Al and one Pb atom. In the twelfth F site, F is bonded in a distorted single-bond geometry to one Al and one Pb atom. In the thirteenth F site, F is bonded in a 1-coordinate geometry to two Ca and one Al atom. In the fourteenth F site, F is bonded in a 1-coordinate geometry to two Ca and one Al atom. In the fifteenth F site, F is bonded in a trigonal planar geometry to two Ca and one Pb atom. In the sixteenth F site, F is bonded in a 1-coordinate geometry to one Al and two Pb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Ca4TiSi4(O8F)2 by Materials Project

Na3Ca4TiSi4(O8F)2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are three inequivalent Na sites. In the first Na site, Na is bonded to six O and two F atoms to form distorted NaO6F2 hexagonal bipyramids that share edges with two equivalent NaO4F2 octahedra, edges with two equivalent TiO6 octahedra, and edges with four SiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.38–2.73 Å. There are one shorter (2.28 Å) and one longer (2.31 Å) Na–F bond lengths. In the second Na site, Na is bonded in a 6-coordinate geometry to four O and two F atoms. There are a spread of Na–O bond distances ranging from 2.38–2.95 Å. There are one shorter (2.31 Å) and one longer (2.34 Å) Na–F bond lengths. In the third Na site, Na is bonded to four O and two F atoms to form distorted NaO4F2 octahedra that share corners with two SiO4 tetrahedra, edges with two equivalent NaO6F2 hexagonal bipyramids, and edges with two equivalent TiO6 octahedra. There are a spread of Na–O bond distances ranging from 2.39–2.75 Å. There are one shorter (2.31 Å) and one longer (2.34 Å) Na–F bond lengths. There are four inequivalent Ca sites. In the first Ca site, Ca is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.68 Å. In the second Ca site, Ca is bonded in a 7-coordinate geometry to six O and one F atom. There are a spread of Ca–O bond distances ranging from 2.41–2.75 Å. The Ca–F bond length is 2.29 Å. In the third Ca site, Ca is bonded in a 6-coordinate geometry to five O and one F atom. There are a spread of Ca–O bond distances ranging from 2.42–2.52 Å. The Ca–F bond length is 2.27 Å. In the fourth 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 2.34–2.76 Å. Ti is bonded to six O atoms to form distorted TiO6 octahedra that share corners with four SiO4 tetrahedra, edges with two equivalent NaO6F2 hexagonal bipyramids, and edges with two equivalent NaO4F2 octahedra. There are a spread of Ti–O bond distances ranging from 1.74–2.19 Å. There are four inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one NaO4F2 octahedra, a cornercorner with one TiO6 octahedra, a cornercorner with one SiO4 tetrahedra, and an edgeedge with one NaO6F2 hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 40–73°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one TiO6 octahedra, a cornercorner with one SiO4 tetrahedra, and an edgeedge with one NaO6F2 hexagonal bipyramid. The corner-sharing octahedral tilt angles are 21°. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one NaO4F2 octahedra, a cornercorner with one TiO6 octahedra, a cornercorner with one SiO4 tetrahedra, and an edgeedge with one NaO6F2 hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 17–79°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one TiO6 octahedra, a cornercorner with one SiO4 tetrahedra, and an edgeedge with one NaO6F2 hexagonal bipyramid. The corner-sharing octahedral tilt angles are 42°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to two Na, one Ti, and one Si atom. In the second O site, O is bonded in a 4-coordinate geometry to three Ca and one Si atom. In the third O site, O is bonded in a 4-coordinate geometry to three Ca and one Si atom. In the fourth O site, O is bonded in a 4-coordinate geometry to two Na, one Ti, and one Si atom. In the fifth O site, O is bonded in a distorted rectangular see-saw-like geometry to two Na, one Ca, and one Ti atom. In the sixth O site, O is bonded in a 4-coordinate geometry to two Na, one Ti, and one Si atom. In the seventh O site, O is bonded in a 2-coordinate geometry to one Na and two Si atoms. In the eighth O site, O is bonded in a 4-coordinate geometry to two Na, one Ti, and one Si atom. In the ninth O site, O is bonded in a 1-coordinate geometry to two Ca and one Si atom. In the tenth O site, O is bonded to two Na, one Ca, and one Ti atom to form distorted ONa2CaTi tetrahedra that share corners with three OCa3Si tetrahedra and corners with two equivalent FNa3Ca trigonal pyramids. In the eleventh O site, O is bonded to three Ca and one Si atom to form distorted OCa3Si tetrahedra that share corners with seven ONa2CaTi tetrahedra and corners with two equivalent FNa3Ca trigonal pyramids. In the twelfth O site, O is bonded in a 4-coordinate geometry to three Ca and one Si atom. In the thirteenth O site, O is bonded to three Ca and one Si atom to form distorted corner-sharing OCa3Si tetrahedra. In the fourteenth O site, O is bonded to three Ca and one Si atom to form distorted corner-sharing OCa3Si tetrahedra. In the fifteenth O site, O is bonded in a 2-coordinate geometry to one Na and two Si atoms. In the sixteenth O site, O is bonded to three Ca and one Si atom to form distorted OCa3Si tetrahedra that share corners with eight ONa2CaTi tetrahedra and a cornercorner with one FNa3Ca trigonal pyramid. There are two inequivalent F sites. In the first F site, F is bonded in a rectangular see-saw-like geometry to three Na and one Ca atom. In the second F site, F is bonded to three Na and one Ca atom to form distorted FNa3Ca trigonal pyramids that share corners with five ONa2CaTi tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca5Ni17Ge8 by Materials Project

Ca5Ni17Ge8 crystallizes in the orthorhombic Amm2 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 nine Ni and seven Ge atoms. There are a spread of Ca–Ni bond distances ranging from 2.99–3.27 Å. There are a spread of Ca–Ge bond distances ranging from 3.19–3.38 Å. In the second Ca site, Ca is bonded in a 7-coordinate geometry to ten Ni and six Ge atoms. There are a spread of Ca–Ni bond distances ranging from 2.83–3.36 Å. There are a spread of Ca–Ge bond distances ranging from 3.32–3.49 Å. In the third Ca site, Ca is bonded in a 2-coordinate geometry to twelve Ni and six Ge atoms. There are a spread of Ca–Ni bond distances ranging from 2.80–3.31 Å. There are two shorter (3.11 Å) and four longer (3.22 Å) Ca–Ge bond lengths. There are nine inequivalent Ni sites. In the first Ni site, Ni is bonded in a 10-coordinate geometry to two equivalent Ca, six Ni, and two Ge atoms. There are a spread of Ni–Ni bond distances ranging from 2.44–2.48 Å. There are one shorter (2.37 Å) and one longer (2.42 Å) Ni–Ge bond lengths. In the second Ni site, Ni is bonded in a 12-coordinate geometry to three Ca, five Ni, and four Ge atoms. There are two shorter (2.53 Å) and two longer (2.57 Å) Ni–Ni bond lengths. There are a spread of Ni–Ge bond distances ranging from 2.45–2.75 Å. In the third Ni site, Ni is bonded in a 12-coordinate geometry to three Ca, five Ni, and four Ge atoms. There are two shorter (2.60 Å) and two longer (2.61 Å) Ni–Ni bond lengths. There are a spread of Ni–Ge bond distances ranging from 2.37–2.65 Å. In the fourth Ni site, Ni is bonded in a 10-coordinate geometry to four Ca, three Ni, and three Ge atoms. There are one shorter (2.56 Å) and two longer (2.58 Å) Ni–Ni bond lengths. There are one shorter (2.34 Å) and two longer (2.36 Å) Ni–Ge bond lengths. In the fifth Ni site, Ni is bonded in a 11-coordinate geometry to two Ca, six Ni, and three Ge atoms. The Ni–Ni bond length is 2.75 Å. There are one shorter (2.37 Å) and two longer (2.41 Å) Ni–Ge bond lengths. In the sixth Ni site, Ni is bonded in a 12-coordinate geometry to two equivalent Ca, six Ni, and three Ge atoms. The Ni–Ni bond length is 2.55 Å. There are one shorter (2.36 Å) and two longer (2.43 Å) Ni–Ge bond lengths. In the seventh Ni site, Ni is bonded in a 10-coordinate geometry to four Ca, three Ni, and three Ge atoms. All Ni–Ge bond lengths are 2.34 Å. In the eighth Ni site, Ni is bonded in a 10-coordinate geometry to three Ca, three Ni, and four Ge atoms. The Ni–Ni bond length is 2.48 Å. There are a spread of Ni–Ge bond distances ranging from 2.31–2.45 Å. In the ninth Ni site, Ni is bonded to four Ca, four equivalent Ni, and four Ge atoms to form distorted face-sharing NiCa4Ni4Ge4 cuboctahedra. There are two shorter (2.50 Å) and two longer (2.52 Å) Ni–Ge bond lengths. There are five inequivalent Ge sites. In the first Ge site, Ge is bonded in a 12-coordinate geometry to five Ca and seven Ni atoms. In the second Ge site, Ge is bonded in a 12-coordinate geometry to five Ca and seven Ni atoms. In the third Ge site, Ge is bonded in a 10-coordinate geometry to two equivalent Ca and eight Ni atoms. In the fourth Ge site, Ge is bonded in a 6-coordinate geometry to four Ca and six Ni atoms. In the fifth Ge site, Ge is bonded in a 6-coordinate geometry to four equivalent Ca and six Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaCd6 by Materials Project

Cd6Ca crystallizes in the orthorhombic Immm 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 seventeen Cd atoms. There are a spread of Ca–Cd bond distances ranging from 3.38–3.80 Å. In the second Ca site, Ca is bonded in a 2-coordinate geometry to sixteen Cd atoms. There are a spread of Ca–Cd bond distances ranging from 3.31–3.75 Å. In the third Ca site, Ca is bonded in a 4-coordinate geometry to sixteen Cd atoms. There are a spread of Ca–Cd bond distances ranging from 3.28–3.76 Å. There are seventeen inequivalent Cd sites. In the first Cd site, Cd is bonded in a 11-coordinate geometry to three Ca and eight Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.96–3.16 Å. In the second Cd site, Cd is bonded to three Ca and nine Cd atoms to form a mixture of face and edge-sharing CdCa3Cd9 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 2.87–3.31 Å. In the third Cd site, Cd is bonded in a 10-coordinate geometry to three Ca and seven Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.89–3.17 Å. In the fourth Cd site, Cd is bonded to three Ca and nine Cd atoms to form a mixture of face and edge-sharing CdCa3Cd9 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 2.88–3.28 Å. In the fifth Cd site, Cd is bonded in a 10-coordinate geometry to three Ca and seven Cd atoms. There are a spread of Cd–Cd bond distances ranging from 3.00–3.14 Å. In the sixth Cd site, Cd is bonded in a 10-coordinate geometry to three Ca and seven Cd atoms. There are a spread of Cd–Cd bond distances ranging from 3.03–3.20 Å. In the seventh Cd site, Cd is bonded in a 10-coordinate geometry to three Ca and seven Cd atoms. The Cd–Cd bond length is 3.12 Å. In the eighth Cd site, Cd is bonded to three Ca and nine Cd atoms to form a mixture of face and edge-sharing CdCa3Cd9 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 2.91–3.29 Å. In the ninth Cd site, Cd is bonded in a 8-coordinate geometry to one Ca and seven Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.79–2.91 Å. In the tenth Cd site, Cd is bonded to two equivalent Ca and ten Cd atoms to form distorted CdCa2Cd10 cuboctahedra that share corners with four CdCa2Cd10 cuboctahedra, an edgeedge with one CdCa2Cd10 cuboctahedra, and faces with six CdCa3Cd9 cuboctahedra. Both Cd–Cd bond lengths are 3.25 Å. In the eleventh Cd site, Cd is bonded to two equivalent Ca and ten Cd atoms to form distorted CdCa2Cd10 cuboctahedra that share corners with four CdCa2Cd10 cuboctahedra, an edgeedge with one CdCa2Cd10 cuboctahedra, and faces with six CdCa3Cd9 cuboctahedra. Both Cd–Cd bond lengths are 3.41 Å. In the twelfth Cd site, Cd is bonded to two equivalent Ca and ten Cd atoms to form distorted CdCa2Cd10 cuboctahedra that share corners with four CdCa2Cd10 cuboctahedra, an edgeedge with one CdCa2Cd10 cuboctahedra, and faces with six CdCa3Cd9 cuboctahedra. Both Cd–Cd bond lengths are 3.30 Å. In the thirteenth Cd site, Cd is bonded in a 11-coordinate geometry to two equivalent Ca and nine Cd atoms. All Cd–Cd bond lengths are 2.85 Å. In the fourteenth Cd site, Cd is bonded in a 10-coordinate geometry to three Ca and seven Cd atoms. The Cd–Cd bond length is 3.03 Å. In the fifteenth Cd site, Cd is bonded in a 11-coordinate geometry to two equivalent Ca and nine Cd atoms. The Cd–Cd bond length is 3.05 Å. In the sixteenth Cd site, Cd is bonded in a 2-coordinate geometry to two equivalent Ca and nine Cd atoms. All Cd–Cd bond lengths are 3.08 Å. In the seventeenth Cd site, Cd is bonded in a distorted q6 geometry to three Ca and six Cd atoms. The Cd–Cd bond length is 2.98 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiCaSn by Materials Project

LiCaSn crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are three inequivalent Li sites. In the first Li site, Li is bonded in a 3-coordinate geometry to three equivalent Ca and four Sn atoms. All Li–Ca bond lengths are 3.21 Å. There are three shorter (2.89 Å) and one longer (3.29 Å) Li–Sn bond lengths. In the second Li site, Li is bonded in a trigonal planar geometry to six Ca and three equivalent Sn atoms. There are three shorter (3.28 Å) and three longer (3.46 Å) Li–Ca bond lengths. All Li–Sn bond lengths are 2.85 Å. In the third Li site, Li is bonded in a 3-coordinate geometry to three equivalent Ca and four Sn atoms. All Li–Ca bond lengths are 3.19 Å. There are three shorter (2.89 Å) and one longer (3.25 Å) Li–Sn bond lengths. There are three inequivalent Ca sites. In the first Ca site, Ca is bonded in a 6-coordinate geometry to six Li, two Ca, and six Sn atoms. There are one shorter (3.59 Å) and one longer (3.61 Å) Ca–Ca bond lengths. There are three shorter (3.37 Å) and three longer (3.47 Å) Ca–Sn bond lengths. In the second Ca site, Ca is bonded in a 12-coordinate geometry to six Li, two Ca, and six Sn atoms. The Ca–Ca bond length is 3.58 Å. There are three shorter (3.37 Å) and three longer (3.45 Å) Ca–Sn bond lengths. In the third Ca site, Ca is bonded in a 6-coordinate geometry to two Ca and six Sn atoms. There are three shorter (3.27 Å) and three longer (3.28 Å) Ca–Sn bond lengths. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 3-coordinate geometry to three equivalent Li, six Ca, and one Sn atom. The Sn–Sn bond length is 3.24 Å. In the second Sn site, Sn is bonded in a 3-coordinate geometry to three equivalent Li, six Ca, and one Sn atom. In the third Sn site, Sn is bonded in a 3-coordinate geometry to five Li and six Ca atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrCa7Fe2(CoO4)6 by Materials Project

SrCa7Fe2(CoO4)6 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve CaO12 cuboctahedra, faces with six CaO12 cuboctahedra, faces with two equivalent FeO6 octahedra, and faces with six CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.70–2.74 Å. There are five inequivalent Ca sites. In the first Ca site, Ca is bonded to twelve O atoms to form CaO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight CaO12 cuboctahedra, faces with six CaO12 cuboctahedra, faces with two equivalent FeO6 octahedra, and faces with six CoO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.63–2.74 Å. In the second Ca site, Ca is bonded to twelve O atoms to form CaO12 cuboctahedra that share corners with twelve CaO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four CaO12 cuboctahedra, faces with two equivalent FeO6 octahedra, and faces with six CoO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.64–2.74 Å. In the third Ca site, Ca is bonded to twelve O atoms to form CaO12 cuboctahedra that share corners with twelve CaO12 cuboctahedra, faces with six CaO12 cuboctahedra, faces with two equivalent FeO6 octahedra, and faces with six CoO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.62–2.73 Å. In the fourth Ca site, Ca is bonded to twelve O atoms to form CaO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight equivalent CaO12 cuboctahedra, faces with six CaO12 cuboctahedra, faces with two equivalent FeO6 octahedra, and faces with six CoO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.60–2.72 Å. In the fifth Ca site, Ca is bonded to twelve O atoms to form CaO12 cuboctahedra that share corners with twelve CaO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four equivalent CaO12 cuboctahedra, faces with two equivalent FeO6 octahedra, and faces with six CoO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.65–2.74 Å. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent CoO6 octahedra, a faceface with one SrO12 cuboctahedra, and faces with seven CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Fe–O bond distances ranging from 1.90–1.92 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 corners with two equivalent FeO6 octahedra, corners with four CoO6 octahedra, a faceface with one SrO12 cuboctahedra, and faces with seven CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Co–O bond distances ranging from 1.84–1.92 Å. In the second Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with six CoO6 octahedra, a faceface with one SrO12 cuboctahedra, and faces with seven CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Co–O bond distances ranging from 1.90–1.96 Å. There are ten inequivalent O sites. In the first O site, O is bonded to four Ca, one Fe, and one Co atom to form a mixture of distorted corner, edge, and face-sharing OCa4FeCo octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the second O site, O is bonded in a distorted linear geometry to four Ca and two Co atoms. In the third O site, O is bonded to one Sr, three Ca, one Fe, and one Co atom to form distorted OSrCa3FeCo octahedra that share corners with eighteen OCa4FeCo octahedra, edges with four OSrCa3FeCo octahedra, and faces with seven OCa4FeCo octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the fourth O site, O is bonded to one Sr, three Ca, and two Co atoms to form distorted OSrCa3Co2 octahedra that share corners with eighteen OCa4FeCo octahedra, edges with four OSrCa3FeCo octahedra, and faces with six OCa4FeCo octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the fifth O site, O is bonded to four Ca and two equivalent Fe atoms to form distorted OCa4Fe2 octahedra that share corners with ten OSrCa3Co2 octahedra, edges with four equivalent OCa4Co2 octahedra, and faces with eight OCa4FeCo octahedra. The corner-sharing octahedra tilt angles range from 1–60°. In the sixth O site, O is bonded to one Sr, three Ca, and two equivalent Fe atoms to form distorted OSrCa3Fe2 octahedra that share corners with fourteen OCa4Fe2 octahedra, edges with four equivalent OSrCa3Co2 octahedra, and faces with eight OCa4FeCo octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the seventh O site, O is bonded to four Ca and two equivalent Co atoms to form distorted OCa4Co2 octahedra that share corners with eighteen OCa4FeCo octahedra, edges with two equivalent OCa4Fe2 octahedra, and faces with six OCa4FeCo octahedra. The corner-sharing octahedra tilt angles range from 1–60°. In the eighth O site, O is bonded to one Sr, three Ca, and two equivalent Co atoms to form distorted OSrCa3Co2 octahedra that share corners with eighteen OCa4FeCo octahedra, edges with four OSrCa3Fe2 octahedra, and faces with six OCa4FeCo octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the ninth O site, O is bonded in a distorted linear geometry to four Ca and two equivalent Co atoms. In the tenth O site, O is bonded to one Sr, three Ca, and two equivalent Co atoms to form distorted OSrCa3Co2 octahedra that share corners with twenty OCa4FeCo octahedra, edges with four equivalent OSrCa3Co2 octahedra, and faces with four equivalent OSrCa3Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3B5Cl2O21 by Materials Project

Ca3B5O19Cl2O2 crystallizes in the monoclinic Pc space group. The structure is two-dimensional and consists of two hydrogen peroxide molecules and one Ca3B5O19Cl2 sheet oriented in the (0, 1, 0) direction. In the Ca3B5O19Cl2 sheet, 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 2.17–2.77 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 2.18–2.69 Å. In the third Ca site, Ca is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.25–2.59 Å. There are five inequivalent B sites. In the first 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 1.37–1.40 Å. In the second 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 1.36–1.40 Å. In the third 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 1.32–1.43 Å. In the fourth B site, B is bonded in a distorted tetrahedral geometry to four O atoms. There are a spread of B–O bond distances ranging from 1.43–1.47 Å. In the fifth B site, B is bonded in a tetrahedral geometry to four O atoms. There are a spread of B–O bond distances ranging from 1.42–1.55 Å. There are nineteen inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one Ca and two B atoms. In the second O site, O is bonded in a 3-coordinate geometry to one Ca and two B atoms. In the third O site, O is bonded in a distorted trigonal planar geometry to one Ca and two B atoms. In the fourth O site, O is bonded in a 3-coordinate geometry to one Ca and two B atoms. In the fifth O site, O is bonded in a 2-coordinate geometry to one Ca and two B atoms. In the sixth O site, O is bonded in a 2-coordinate geometry to one Ca and two B atoms. In the seventh O site, O is bonded in a 3-coordinate geometry to two Ca and one B atom. In the eighth O site, O is bonded in a distorted single-bond geometry to one Ca and one B atom. In the ninth O site, O is bonded in a distorted single-bond geometry to two Ca and one B atom. In the tenth O site, O is bonded in a distorted single-bond geometry to one Ca and one B atom. In the eleventh O site, O is bonded in a distorted water-like geometry to one Ca and one B atom. In the twelfth O site, O is bonded in a trigonal planar geometry to three Ca atoms. In the thirteenth O site, O is bonded in a bent 120 degrees geometry to one O and one Cl atom. The O–O bond length is 1.27 Å. The O–Cl bond length is 1.89 Å. In the fourteenth O site, O is bonded in a bent 150 degrees geometry to one Ca and one O atom. In the fifteenth O site, O is bonded in an L-shaped geometry to one Ca and one O atom. The O–O bond length is 1.32 Å. In the sixteenth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.51 Å. In the seventeenth O site, O is bonded in a bent 150 degrees geometry to one Ca and one Cl atom. The O–Cl bond length is 1.53 Å. In the eighteenth O site, O is bonded in a water-like geometry to one Ca and one O atom. The O–O bond length is 1.32 Å. In the nineteenth O site, O is bonded in a bent 120 degrees geometry to two O atoms. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one O atom. In the second Cl site, Cl is bonded in a bent 120 degrees geometry to two O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca7Si6CO23 by Materials Project

Ca7Si6CO23 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Ca sites. In the first Ca site, Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.50 Å. In the second Ca site, Ca is bonded in a 6-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.87 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 2.41–3.02 Å. In the fourth Ca site, Ca is bonded to six O atoms to form distorted CaO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.38–2.45 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent CaO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–58°. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent CaO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–58°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent CaO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 61–62°. There is two shorter (1.63 Å) and two longer (1.65 Å) Si–O bond length. C is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.28 Å) and one longer (1.32 Å) C–O bond length. There are fourteen inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Ca and two equivalent Si atoms. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one Ca and two equivalent 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 bent 150 degrees geometry to one Ca and two Si atoms. 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 distorted trigonal planar geometry to two Ca and one Si atom. In the seventh O site, O is bonded to three Ca and one Si atom to form a mixture of distorted edge and corner-sharing OCa3Si tetrahedra. In the eighth O site, O is bonded to three Ca and one Si atom to form a mixture of distorted edge and corner-sharing OCa3Si tetrahedra. In the ninth O site, O is bonded to three Ca and one Si atom to form a mixture of distorted edge and corner-sharing OCa3Si trigonal pyramids. In the tenth O site, O is bonded to three Ca and one Si atom to form a mixture of distorted edge and corner-sharing OCa3Si tetrahedra. In the eleventh O site, O is bonded in a bent 120 degrees geometry to two equivalent Ca atoms. In the twelfth O site, O is bonded in a distorted bent 150 degrees geometry to two equivalent Ca atoms. In the thirteenth O site, O is bonded in a distorted single-bond geometry to three Ca and one C atom. In the fourteenth O site, O is bonded in a 1-coordinate geometry to two Ca and one C atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca7Au3 by Materials Project

Ca7Au3 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are seven inequivalent Ca sites. In the first Ca site, Ca is bonded in a distorted T-shaped geometry to three Au atoms. There are a spread of Ca–Au bond distances ranging from 3.05–3.09 Å. In the second Ca site, Ca is bonded in a distorted water-like geometry to two Au atoms. There are one shorter (3.07 Å) and one longer (3.08 Å) Ca–Au bond lengths. In the third Ca site, Ca is bonded in a distorted T-shaped geometry to three Au atoms. There are a spread of Ca–Au bond distances ranging from 3.03–3.07 Å. In the fourth Ca site, Ca is bonded in a 2-coordinate geometry to four Au atoms. There are a spread of Ca–Au bond distances ranging from 3.06–3.65 Å. In the fifth Ca site, Ca is bonded in a distorted T-shaped geometry to three Au atoms. There are two shorter (3.08 Å) and one longer (3.09 Å) Ca–Au bond lengths. In the sixth Ca site, Ca is bonded in a distorted trigonal planar geometry to three Au atoms. There are one shorter (2.98 Å) and two longer (2.99 Å) Ca–Au bond lengths. In the seventh Ca site, Ca is bonded in a 2-coordinate geometry to four Au atoms. There are a spread of Ca–Au bond distances ranging from 3.06–3.62 Å. There are three inequivalent Au sites. In the first Au site, Au is bonded in a 6-coordinate geometry to seven Ca atoms. In the second Au site, Au is bonded in a 6-coordinate geometry to eight Ca atoms. In the third Au site, Au is bonded in a 7-coordinate geometry to seven Ca atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca10(Al2Ge3)3 by Materials Project

Ca10(Al2Ge3)3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are five inequivalent Ca sites. In the first Ca site, Ca is bonded in a 4-coordinate geometry to six Ge atoms. There are a spread of Ca–Ge bond distances ranging from 3.02–3.41 Å. In the second Ca site, Ca is bonded in a distorted see-saw-like geometry to two equivalent Al and six Ge atoms. Both Ca–Al bond lengths are 3.50 Å. There are a spread of Ca–Ge bond distances ranging from 3.05–3.56 Å. In the third Ca site, Ca is bonded in a 4-coordinate geometry to two equivalent Al and five Ge atoms. Both Ca–Al bond lengths are 3.14 Å. There are a spread of Ca–Ge bond distances ranging from 2.91–3.33 Å. In the fourth Ca site, Ca is bonded to six equivalent Al and six equivalent Ge atoms to form distorted CaAl6Ge6 cuboctahedra that share edges with six equivalent AlCaGe4 tetrahedra. All Ca–Al bond lengths are 3.54 Å. All Ca–Ge bond lengths are 3.31 Å. In the fifth Ca site, Ca is bonded in a distorted cuboctahedral geometry to six equivalent Al and six equivalent Ge atoms. All Ca–Al bond lengths are 3.49 Å. All Ca–Ge bond lengths are 3.33 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to one Ca and four Ge atoms to form distorted AlCaGe4 tetrahedra that share corners with three equivalent AlCaGe4 tetrahedra, an edgeedge with one CaAl6Ge6 cuboctahedra, and edges with three equivalent AlCaGe4 tetrahedra. There are a spread of Al–Ge bond distances ranging from 2.54–2.66 Å. In the second Al site, Al is bonded in a 3-coordinate geometry to five Ca, two equivalent Al, and three Ge atoms. Both Al–Al bond lengths are 3.00 Å. There are two shorter (2.53 Å) and one longer (2.84 Å) Al–Ge bond lengths. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six Ca and three Al atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to seven Ca and two equivalent Al atoms. In the third Ge site, Ge is bonded in a 8-coordinate geometry to six Ca and two equivalent Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca5(PPd)6 by Materials Project

Ca5(PdP)6 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded to five Pd and seven P atoms to form a mixture of edge and face-sharing CaP7Pd5 cuboctahedra. There are a spread of Ca–Pd bond distances ranging from 3.07–3.14 Å. There are a spread of Ca–P bond distances ranging from 3.11–3.18 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 3.16–3.25 Å. There are a spread of Ca–P bond distances ranging from 3.11–3.22 Å. In the third Ca site, Ca is bonded to six Pd and six P atoms to form a mixture of edge and face-sharing CaP6Pd6 cuboctahedra. There are two shorter (3.11 Å) and four longer (3.19 Å) Ca–Pd bond lengths. There are four shorter (3.13 Å) and two longer (3.20 Å) Ca–P bond lengths. There are six inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to six Ca and three P atoms. There are two shorter (2.39 Å) and one longer (2.41 Å) Pd–P bond lengths. In the second Pd site, Pd is bonded in a 9-coordinate geometry to six Ca and three P atoms. There are one shorter (2.33 Å) and two longer (2.36 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. There are two shorter (2.36 Å) and one longer (2.41 Å) Pd–P bond lengths. In the fourth 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 fifth Pd site, Pd is bonded to four equivalent Ca, four equivalent Pd, and four P atoms to form a mixture of distorted corner and face-sharing PdCa4P4Pd4 cuboctahedra. All Pd–Pd bond lengths are 2.92 Å. There are two shorter (2.50 Å) and two longer (2.51 Å) Pd–P bond lengths. In the sixth Pd site, Pd is bonded to four equivalent Ca, four equivalent Pd, and four P atoms to form a mixture of distorted corner and face-sharing PdCa4P4Pd4 cuboctahedra. There are two shorter (2.49 Å) and two longer (2.52 Å) Pd–P bond lengths. There are six inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to six Ca and three Pd atoms. In the second P site, P is bonded in a 9-coordinate geometry to six Ca, two equivalent Pd, and one P atom. The P–P bond length is 2.21 Å. 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 and three Pd atoms. In the fifth P site, P is bonded in a 9-coordinate geometry to four equivalent Ca and five Pd atoms. In the sixth P site, P is bonded in a 9-coordinate geometry to six Ca, two equivalent Pd, and one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrCa4Al10(SiO5)10 by Materials Project

SrCa4Al10(SiO5)10 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.66 Å. In the second Sr site, Sr is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Sr–O bond distances ranging from 2.49–2.66 Å. There are eight 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 2.40–2.60 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 2.40–2.60 Å. In the third 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 2.40–2.60 Å. In the fourth 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 2.40–2.60 Å. In the fifth 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 2.41–2.60 Å. In the sixth 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 2.40–2.61 Å. In the seventh 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 2.39–2.60 Å. In the eighth 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 2.40–2.61 Å. There are twenty inequivalent Al sites. In the first Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four SiO4 tetrahedra and edges with two AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–1.99 Å. In the second Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four SiO4 tetrahedra and edges with two AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–2.00 Å. In the third Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four SiO4 tetrahedra and edges with two AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.89–1.98 Å. In the fourth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four SiO4 tetrahedra and edges with two AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.89–1.98 Å. In the fifth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four SiO4 tetrahedra and edges with two AlO6 octahedra. There is four shorter (1.89 Å) and two longer (1.97 Å) Al–O bond length. In the sixth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four SiO4 tetrahedra and edges with two AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.89–1.98 Å. In the seventh Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four SiO4 tetrahedra and edges with two AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.89–1.98 Å. In the eighth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four SiO4 tetrahedra and edges with two AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.89–1.98 Å. In the ninth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four SiO4 tetrahedra and edges with two AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–1.99 Å. In the tenth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four SiO4 tetrahedra and edges with two AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–2.00 Å. In the eleventh Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four SiO4 tetrahedra and edges with two AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.88–1.98 Å. In the twelfth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four SiO4 tetrahedra and edges with two AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.89–1.98 Å. In the thirteenth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four SiO4 tetrahedra and edges with two AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.89–1.98 Å. In the fourteenth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four SiO4 tetrahedra and edges with two AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–1.99 Å. In the fifteenth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four SiO4 tetrahedra and edges with two AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.86–2.01 Å. In the sixteenth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four SiO4 tetrahedra and edges with two AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.88–1.98 Å. In the seventeenth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four SiO4 tetrahedra and edges with two AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.88–1.98 Å. In the eighteenth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four SiO4 tetrahedra and edges with two AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.89–1.98 Å. In the nineteenth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four SiO4 tetrahedra and edges with two AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–1.99 Å. In the twentieth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four SiO4 tetrahedra and edges with two AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.86–2.01 Å. There are twenty inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–61°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–61°. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–61°. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–61°. There are a spread of Si–O bond distances ranging from 1.64–1.67 Å. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–61°. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–60°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the seventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–60°. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. In the eighth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–61°. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. In the ninth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–60°. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. In the tenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–60°. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. In the eleventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–60°. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. In the twelfth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–60°. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. In the thirteenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–60°. There are a spread of Si–O bond distances ranging from 1.64–1.67 Å. In the fourteenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–61°. There are a spread of Si–O bond distances ranging from 1.64–1.67 Å. In the fifteenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–60°. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. In the sixteenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–61°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the seventeenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–61°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the eighteenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–61°. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. In the nineteenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–60°. There are a spread of Si–O bond distances ranging from 1.64–1.67 Å. In the twentieth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahe

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca4Ge3Au5 by Materials Project

Ca4Au5Ge3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Ca sites. In the first Ca site, Ca is bonded in a 12-coordinate geometry to seven Au and five Ge atoms. There are a spread of Ca–Au bond distances ranging from 3.16–3.45 Å. There are a spread of Ca–Ge bond distances ranging from 3.16–3.23 Å. In the second Ca site, Ca is bonded in a 12-coordinate geometry to eight Au and four Ge atoms. There are a spread of Ca–Au bond distances ranging from 3.08–3.51 Å. There are a spread of Ca–Ge bond distances ranging from 3.16–3.28 Å. In the third Ca site, Ca is bonded in a 12-coordinate geometry to nine Au and three Ge atoms. There are a spread of Ca–Au bond distances ranging from 3.17–3.39 Å. There are one shorter (3.32 Å) and two longer (3.46 Å) Ca–Ge bond lengths. In the fourth 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 3.07–3.22 Å. There are a spread of Ca–Ge bond distances ranging from 3.20–3.37 Å. There are five inequivalent Au sites. In the first Au site, Au is bonded in a 10-coordinate geometry to six Ca, three Au, and one Ge atom. There are two shorter (2.79 Å) and one longer (2.82 Å) Au–Au bond lengths. The Au–Ge bond length is 2.83 Å. In the second Au site, Au is bonded in a 10-coordinate geometry to six Ca, one Au, and three Ge atoms. The Au–Au bond length is 3.14 Å. There are two shorter (2.65 Å) and one longer (2.70 Å) Au–Ge bond lengths. In the third Au site, Au is bonded in a 10-coordinate geometry to six Ca, two Au, and two equivalent Ge atoms. The Au–Au bond length is 3.09 Å. Both Au–Ge bond lengths are 2.60 Å. In the fourth Au site, Au is bonded in a 1-coordinate geometry to six Ca, three Au, and one Ge atom. The Au–Ge bond length is 2.63 Å. In the fifth Au site, Au is bonded in a 10-coordinate geometry to six Ca, one Au, and three Ge atoms. There are one shorter (2.63 Å) and two longer (2.67 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 2.69 Å. In the second Ge site, Ge is bonded in a 3-coordinate geometry to six Ca, three 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 Ca3SiS2O25 by Materials Project

Ca3SiO18SO3SO4 crystallizes in the monoclinic P2_1 space group. The structure is one-dimensional and consists of two sulfur trioxide molecules; two sulfuric acid molecules; and one Ca3SiO18 ribbon oriented in the (0, 1, 0) direction. In the Ca3SiO18 ribbon, there are three 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 2.42–2.74 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 2.42–2.73 Å. In the third Ca site, Ca is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.42–2.75 Å. Si is bonded in an octahedral geometry to six O atoms. There is three shorter (1.78 Å) and three longer (1.79 Å) Si–O bond length. There are eighteen inequivalent O sites. In the first O site, O is bonded to two Ca, one Si, and one O atom to form a mixture of distorted edge and corner-sharing OCa2SiO tetrahedra. The O–O bond length is 1.44 Å. In the second O site, O is bonded to two Ca, one Si, and one O atom to form a mixture of distorted edge and corner-sharing OCa2SiO tetrahedra. The O–O bond length is 1.44 Å. In the third O site, O is bonded to two Ca, one Si, and one O atom to form a mixture of distorted edge and corner-sharing OCa2SiO tetrahedra. The O–O bond length is 1.44 Å. In the fourth O site, O is bonded to two Ca, one Si, and one O atom to form a mixture of distorted edge and corner-sharing OCa2SiO tetrahedra. The O–O bond length is 1.44 Å. In the fifth O site, O is bonded to two Ca, one Si, and one O atom to form a mixture of distorted edge and corner-sharing OCa2SiO tetrahedra. The O–O bond length is 1.44 Å. In the sixth O site, O is bonded to two Ca, one Si, and one O atom to form a mixture of distorted edge and corner-sharing OCa2SiO tetrahedra. The O–O bond length is 1.44 Å. In the seventh O site, O is bonded in a distorted water-like geometry to one Ca and one O atom. In the eighth O site, O is bonded in a distorted water-like geometry to one Ca and one O atom. In the ninth O site, O is bonded in a distorted water-like geometry to one Ca and one O atom. In the tenth 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 eleventh 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 twelfth 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 thirteenth O site, O is bonded in a bent 120 degrees geometry to one Ca and one O atom. In the fourteenth O site, O is bonded in a bent 120 degrees geometry to one Ca and one O atom. In the fifteenth O site, O is bonded in a bent 120 degrees geometry to one Ca and one O atom. In the sixteenth O site, O is bonded in a bent 120 degrees geometry to one Ca and one O atom. In the seventeenth O site, O is bonded in a bent 120 degrees geometry to one Ca and one O atom. In the eighteenth O site, O is bonded in a bent 120 degrees geometry to one Ca and one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca6Mg2Co(AsO5)6 by Materials Project

Ca6Mg2Co(AsO5)6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three 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 2.30–2.98 Å. In the second Ca site, Ca is bonded to six O atoms to form distorted CaO6 octahedra that share a cornercorner with one MgO6 octahedra, corners with two equivalent CoO6 octahedra, corners with five AsO4 tetrahedra, and an edgeedge with one CaO6 octahedra. The corner-sharing octahedra tilt angles range from 38–64°. There are a spread of Ca–O bond distances ranging from 2.28–2.53 Å. In the third Ca site, Ca is bonded to six O atoms to form distorted CaO6 octahedra that share corners with three equivalent MgO6 octahedra, corners with five AsO4 tetrahedra, and an edgeedge with one CaO6 octahedra. The corner-sharing octahedra tilt angles range from 44–64°. There are a spread of Ca–O bond distances ranging from 2.38–2.43 Å. Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four CaO6 octahedra and corners with four AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–64°. There are a spread of Mg–O bond distances ranging from 2.08–2.12 Å. Co is bonded to six O atoms to form CoO6 octahedra that share corners with four equivalent CaO6 octahedra and corners with four AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–64°. There are a spread of Co–O bond distances ranging from 1.69–2.01 Å. There are three inequivalent As sites. In the first As site, As is bonded to four O atoms to form AsO4 tetrahedra that share a cornercorner with one MgO6 octahedra, a cornercorner with one CoO6 octahedra, and corners with two equivalent CaO6 octahedra. The corner-sharing octahedra tilt angles range from 58–61°. There are a spread of As–O bond distances ranging from 1.70–1.77 Å. In the second As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with two equivalent MgO6 octahedra and corners with four CaO6 octahedra. The corner-sharing octahedra tilt angles range from 49–63°. There are a spread of As–O bond distances ranging from 1.72–1.74 Å. In the third As site, As is bonded to four O atoms to form AsO4 tetrahedra that share a cornercorner with one MgO6 octahedra, a cornercorner with one CoO6 octahedra, and corners with four CaO6 octahedra. The corner-sharing octahedra tilt angles range from 48–70°. There are a spread of As–O bond distances ranging from 1.71–1.75 Å. There are fifteen inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to one Ca, one Co, and one As atom. In the second O site, O is bonded in a trigonal planar geometry to one Ca, one Mg, and one As atom. In the third O site, O is bonded in a trigonal planar geometry to one Ca, one Mg, and one As atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Ca and one Mg atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one Ca and one Co atom. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to one Ca and one Mg atom. In the seventh O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Mg, and one As atom. In the eighth O site, O is bonded in a trigonal planar geometry to one Ca, one Mg, and one As atom. In the ninth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Co, and one As atom. In the tenth O site, O is bonded in a distorted bent 120 degrees geometry to two Ca and one As atom. In the eleventh O site, O is bonded in a bent 120 degrees geometry to one Ca and one As atom. In the twelfth O site, O is bonded in a bent 120 degrees geometry to one Ca and one As atom. In the thirteenth O site, O is bonded in a trigonal planar geometry to two equivalent Ca and one As atom. In the fourteenth O site, O is bonded in a distorted trigonal planar geometry to two Ca and one As atom. In the fifteenth O site, O is bonded in a distorted trigonal planar geometry to two Ca and one As atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2SiO6 by Materials Project

Ca2SiO6 crystallizes in the triclinic P-1 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 seven O atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.48 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 2.33–2.49 Å. In the third Ca site, Ca is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.58 Å. In the fourth 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 2.34–2.79 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a tetrahedral geometry to four O atoms. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. In the second Si site, Si is bonded in a tetrahedral geometry to four O atoms. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. There are twelve inequivalent O sites. In the first O site, O is bonded to three Ca and one Si atom to form distorted OCa3Si tetrahedra that share corners with four OCa4 tetrahedra and edges with two OCa3Si tetrahedra. In the second O site, O is bonded in a 1-coordinate geometry to three Ca and one Si atom. In the third O site, O is bonded to four Ca atoms to form a mixture of edge and corner-sharing OCa4 tetrahedra. In the fourth O site, O is bonded to four Ca atoms to form a mixture of edge and corner-sharing OCa4 tetrahedra. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one Ca and one Si atom. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to one Ca and one Si atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Ca and one Si atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Ca and one Si atom. In the ninth O site, O is bonded to three Ca and one Si atom to form distorted OCa3Si tetrahedra that share corners with four OCa4 tetrahedra and edges with two OCa3Si tetrahedra. In the tenth O site, O is bonded in a 4-coordinate geometry to three Ca and one Si atom. In the eleventh O site, O is bonded in a bent 120 degrees geometry to two Ca atoms. In the twelfth O site, O is bonded in a bent 120 degrees geometry to two Ca atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3SiCSO25 by Materials Project

Ca3SiCSO23O2 crystallizes in the monoclinic P2_1 space group. The structure is two-dimensional and consists of two hydrogen peroxide molecules and one Ca3SiCSO23 sheet oriented in the (0, 0, 1) direction. In the Ca3SiCSO23 sheet, there are three inequivalent Ca sites. In the first Ca site, Ca is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.27–2.89 Å. In the second Ca site, Ca is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Ca–O bond distances ranging from 2.21–2.81 Å. In the third Ca site, Ca is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Ca–O bond distances ranging from 2.27–2.59 Å. Si is bonded in a distorted trigonal bipyramidal geometry to five O atoms. There are a spread of Si–O bond distances ranging from 1.64–1.98 Å. C is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.21 Å) and two longer (1.38 Å) C–O bond length. S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. There are twenty-three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one S atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Ca and one S atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and one S atom. In the fourth O site, O is bonded in a single-bond geometry to one S atom. In the fifth O site, O is bonded in a single-bond geometry to one C atom. In the sixth O site, O is bonded in a distorted single-bond geometry to one C and one O atom. The O–O bond length is 1.41 Å. In the seventh O site, O is bonded in a distorted single-bond geometry to one C and one O atom. The O–O bond length is 1.42 Å. In the eighth 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 ninth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Ca, one Si, and one O atom. The O–O bond length is 1.40 Å. In the tenth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Si, and one O atom. The O–O bond length is 1.33 Å. In the eleventh O site, O is bonded in a distorted trigonal non-coplanar geometry to two Ca and one Si atom. In the twelfth O site, O is bonded in a distorted single-bond geometry to one Ca, one Si, and one O atom. The O–O bond length is 1.36 Å. In the thirteenth O site, O is bonded in a distorted trigonal planar geometry to two Ca and one Si atom. In the fourteenth O site, O is bonded in a bent 120 degrees geometry to one Ca and one O atom. In the fifteenth O site, O is bonded in a bent 120 degrees geometry to one Ca and one O atom. In the sixteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and one O atom. In the seventeenth O site, O is bonded in a bent 120 degrees geometry to one Ca and one O atom. The O–O bond length is 1.23 Å. In the eighteenth O site, O is bonded in a bent 120 degrees geometry to one Ca and one O atom. The O–O bond length is 1.24 Å. In the nineteenth O site, O is bonded in a single-bond geometry to one O atom. In the twentieth O site, O is bonded in a single-bond geometry to one O atom. In the twenty-first O site, O is bonded in a distorted water-like geometry to one Ca and one O atom. In the twenty-second O site, O is bonded in a bent 120 degrees geometry to one Ca and one O atom. In the twenty-third O site, O is bonded in a bent 120 degrees geometry to one Ca and one O atom.

36 MATERIALS SCIENCE↗