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DOE OSTI2020

Materials Data on Ca4Si3O11 by Materials Project

Ca4Si3O11 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 to six O atoms to form distorted CaO6 octahedra that share corners with three SiO4 tetrahedra and edges with four CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.30–2.49 Å. In the second Ca site, Ca is bonded to six O atoms to form distorted CaO6 octahedra that share corners with five SiO4 tetrahedra and edges with four CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.30–2.53 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 2.33–2.92 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 2.37–2.87 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four CaO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 27–66°. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two CaO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–64°. 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 CaO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–66°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Ca and 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 distorted rectangular see-saw-like geometry to three Ca and one Si atom. In the fourth O site, O is bonded in a trigonal non-coplanar geometry to three Ca atoms. In the fifth O site, O is bonded in a 4-coordinate geometry to three Ca and one Si atom. In the sixth O site, O is bonded in a trigonal non-coplanar geometry to three Ca atoms. In the seventh O site, O is bonded to three Ca and one Si atom to form distorted corner-sharing OCa3Si tetrahedra. In the eighth O site, O is bonded to three Ca and one Si atom to form distorted corner-sharing OCa3Si tetrahedra. In the ninth O site, O is bonded in a 1-coordinate geometry to three Ca and one Si atom. In the tenth O site, O is bonded in a 1-coordinate geometry to three Ca and one Si atom. In the eleventh O site, O is bonded in a 3-coordinate geometry to one Ca and two Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca6Si2O13 by Materials Project

Ca6Si2O13 crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are four inequivalent Ca sites. In the first Ca site, Ca is bonded to six O atoms to form CaO6 octahedra that share corners with two equivalent CaO6 octahedra, corners with three SiO4 tetrahedra, and an edgeedge with one CaO6 octahedra. The corner-sharing octahedra tilt angles range from 59–60°. There are a spread of Ca–O bond distances ranging from 2.33–2.41 Å. In the second Ca site, Ca is bonded to six O atoms to form CaO6 octahedra that share corners with two equivalent CaO6 octahedra, corners with three SiO4 tetrahedra, and an edgeedge with one CaO6 octahedra. The corner-sharing octahedra tilt angles range from 59–60°. There are a spread of Ca–O bond distances ranging from 2.32–2.41 Å. In the third Ca site, Ca is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.90 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 2.31–2.88 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 corners with six CaO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There is three shorter (1.64 Å) and one longer (1.66 Å) Si–O bond length. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with six CaO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–53°. There is three shorter (1.64 Å) and one longer (1.67 Å) Si–O bond length. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three equivalent CaO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. There is three shorter (1.64 Å) and one longer (1.66 Å) Si–O bond length. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three equivalent CaO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There is three shorter (1.64 Å) and one longer (1.66 Å) Si–O bond length. There are ten inequivalent O sites. In the first O site, O is bonded in a linear geometry to three equivalent Ca and two Si atoms. In the second O site, O is bonded in a linear geometry to three equivalent Ca and two Si atoms. In the third O site, O is bonded in a trigonal planar geometry to three Ca atoms. In the fourth O site, O is bonded in a distorted rectangular see-saw-like geometry to three Ca and one Si atom. In the fifth 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 sixth 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 seventh 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 eighth O site, O is bonded in a trigonal planar geometry to three Ca atoms. In the ninth O site, O is bonded in a trigonal planar geometry to three Ca atoms. In the tenth O site, O is bonded in a trigonal planar geometry to three Ca atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca4Cd3Au5 by Materials Project

Ca4Au5Cd3 crystallizes in the monoclinic Pm 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 six Au and two equivalent Cd atoms. There are a spread of Ca–Au bond distances ranging from 3.12–3.42 Å. Both Ca–Cd bond lengths are 3.42 Å. In the second Ca site, Ca is bonded in a 5-coordinate geometry to six Au and two equivalent Cd atoms. There are a spread of Ca–Au bond distances ranging from 3.09–3.60 Å. Both Ca–Cd bond lengths are 3.42 Å. In the third Ca site, Ca is bonded in a 5-coordinate geometry to seven Au and one Cd atom. There are a spread of Ca–Au bond distances ranging from 3.10–3.38 Å. The Ca–Cd bond length is 3.36 Å. In the fourth Ca site, Ca is bonded in a 7-coordinate geometry to seven Au and one Cd atom. There are a spread of Ca–Au bond distances ranging from 3.11–3.30 Å. The Ca–Cd bond length is 3.72 Å. There are five inequivalent Au sites. In the first Au site, Au is bonded in a 9-coordinate geometry to five Ca, one Au, and three Cd atoms. The Au–Au bond length is 2.87 Å. There are two shorter (2.85 Å) and one longer (2.97 Å) Au–Cd bond lengths. In the second Au site, Au is bonded in a 9-coordinate geometry to five Ca, one Au, and three Cd atoms. The Au–Au bond length is 3.00 Å. There are one shorter (2.86 Å) and two longer (2.87 Å) Au–Cd bond lengths. In the third Au site, Au is bonded in a 9-coordinate geometry to five Ca and four Cd atoms. There are three shorter (2.87 Å) and one longer (2.96 Å) Au–Cd bond lengths. In the fourth Au site, Au is bonded in a 7-coordinate geometry to five Ca, two equivalent Au, and two Cd atoms. Both Au–Au bond lengths are 2.89 Å. There are one shorter (2.84 Å) and one longer (2.95 Å) Au–Cd bond lengths. In the fifth Au site, Au is bonded to six Ca, four Au, and two equivalent Cd atoms to form distorted face-sharing AuCa6Cd2Au4 cuboctahedra. Both Au–Cd bond lengths are 3.22 Å. There are three inequivalent Cd sites. In the first Cd site, Cd is bonded in a 4-coordinate geometry to four Au atoms. In the second Cd site, Cd is bonded in a 12-coordinate geometry to six Ca and six Au atoms. In the third Cd site, Cd is bonded in a 4-coordinate geometry to four Au atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Na2Ca4Mg15(SiO3)24 by Materials Project

K2Na2Ca4Mg15(SiO3)24 is Esseneite-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 2-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.65–3.04 Å. In the second K site, K is bonded in a 2-coordinate geometry to ten O atoms. There are a spread of K–O bond distances ranging from 2.64–3.34 Å. Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.44–2.94 Å. There are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.86 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 2.36–2.86 Å. There are nine inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra and edges with three MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.03–2.14 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra and edges with three MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.02–2.19 Å. In the third Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra and edges with three MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.02–2.19 Å. In the fourth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four SiO4 tetrahedra and edges with six MgO6 octahedra. There are two shorter (2.09 Å) and four longer (2.11 Å) Mg–O bond lengths. In the fifth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four SiO4 tetrahedra and edges with six MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.09–2.11 Å. In the sixth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four SiO4 tetrahedra and edges with six MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.09–2.11 Å. In the seventh Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four SiO4 tetrahedra and edges with five MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.05–2.12 Å. In the eighth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four SiO4 tetrahedra and edges with five MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.05–2.12 Å. In the ninth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four SiO4 tetrahedra and edges with five MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.04–2.11 Å. There are twelve inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–61°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–61°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–61°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–61°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–61°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–61°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the seventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–58°. There are a spread of Si–O bond distances ranging from 1.61–1.70 Å. In the eighth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–57°. There are a spread of Si–O bond distances ranging from 1.60–1.70 Å. In the ninth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–55°. There are a spread of Si–O bond distances ranging from 1.61–1.70 Å. In the tenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–58°. There are a spread of Si–O bond distances ranging from 1.60–1.70 Å. In the eleventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–55°. There are a spread of Si–O bond distances ranging from 1.61–1.70 Å. In the twelfth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–57°. There are a spread of Si–O bond distances ranging from 1.59–1.70 Å. There are forty-two inequivalent O sites. In the first O site, O is bonded in a distorted rectangular see-saw-like geometry to one Ca, two Mg, and one Si atom. In the second O site, O is bonded in a distorted rectangular see-saw-like geometry to one Na, two Mg, and one Si atom. In the third O site, O is bonded in a distorted rectangular see-saw-like geometry to one Ca, two Mg, and one Si atom. In the fourth O site, O is bonded in a 2-coordinate geometry to one Ca and two Si atoms. In the fifth O site, O is bonded in a 2-coordinate geometry to one K, one Na, and two Si atoms. In the sixth O site, O is bonded in a 3-coordinate geometry to one Ca and two Si atoms. In the seventh O site, O is bonded in a 2-coordinate geometry to one K, one Ca, and two Si atoms. In the eighth O site, O is bonded in a 3-coordinate geometry to one Ca and two Si atoms. In the ninth O site, O is bonded in a 2-coordinate geometry to one K, one Na, and two Si atoms. In the tenth O site, O is bonded in a 2-coordinate geometry to one Ca and two Si atoms. In the eleventh O site, O is bonded in a distorted bent 150 degrees geometry to one K, one Na, and two Si atoms. In the twelfth O site, O is bonded in a 2-coordinate geometry to one K, one Ca, and two Si atoms. In the thirteenth O site, O is bonded in a 2-coordinate geometry to one Ca and two Si atoms. In the fourteenth O site, O is bonded in a 2-coordinate geometry to one K, one Ca, and two Si atoms. In the fifteenth O site, O is bonded in a distorted bent 150 degrees geometry to one K, one Na, and two Si atoms. In the sixteenth O site, O is bonded in a 2-coordinate geometry to one K and two equivalent Si atoms. In the seventeenth O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms. In the eighteenth O site, O is bonded in a 2-coordinate geometry to one K and two equivalent Si atoms. In the nineteenth O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms. In the twentieth O site, O is bonded in a 2-coordinate geometry to one K and two equivalent Si atoms. In the twenty-first O site, O is bonded in a 2-coordinate geometry to one K and two equivalent Si atoms. In the twenty-second O site, O is bonded in a trigonal non-coplanar geometry to three Mg atoms. In the twenty-third O site, O is bonded in a trigonal non-coplanar geometry to three Mg atoms. In the twenty-fourth O site, O is bonded in a trigonal non-coplanar geometry to three Mg atoms. In the twenty-fifth O site, O is bonded in a trigonal non-coplanar geometry to three Mg atoms. In the twenty-sixth O site, O is bonded in a trigonal non-coplanar geometry to three Mg atoms. In the twenty-seventh O site, O is bonded in a trigonal non-coplanar geometry to three Mg atoms. In the twenty-eighth O site, O is bonded in a distorted T-shaped geometry to one Ca, one Mg, and one Si atom. In the twenty-ninth O site, O is bonded in a distorted T-shaped geometry to one Na, one Mg, and one Si atom. In the thirtieth O site, O is bonded in a distorted T-shaped geometry to one Ca, one Mg, and one Si atom. In the thirty-first O site, O is bonded in a distorted T-shaped geometry to one Ca, one Mg, and one Si atom. In the thirty-second O site, O is bonded in a distorted T-shaped geometry to one Ca, one Mg, and one Si atom. In the thirty-third O site, O is bonded in a distorted T-shaped geometry to one Na, one Mg, and one Si atom. In the thirty-fourth O site, O is bonded to three Mg and one Si atom to form distorted corner-sharing OMg3Si trigonal pyramids. In the thirty-fifth O site, O is bonded to three Mg and one Si atom to form a mixture of distorted edge and corner-sharing OMg3Si trigonal pyramids. In the thirty-sixth O site, O is bonded to three Mg and one Si atom to form a mixture of distorted edge and corner-sharing OMg3Si trigonal pyramids. In the thirty-seventh O site, O is bonded to three Mg and one Si atom to form a mixture of distorted edge and corner-sharing OMg3Si trigonal pyramids. In the thirty-eighth O site, O is bonded in a distorted rectangular see-saw-like geometry to three Mg and one Si atom. In the thirty-ninth O site, O is bonded to three Mg and one Si atom to form a mixture of distorted edge and corner-sharing OMg3Si trigonal pyramids. In the fortieth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Ca, two Mg, and one Si atom. In the forty-first O site, O is bonded in a distorted rectangular see-saw-like geometry to one Ca, two Mg, and one Si atom. In the forty-second O site, O is bonded in a distorted rectangular see-saw-like geometry to one Na, two Mg, and one Si atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaCa3C2O7F3 by Materials Project

NaCa3C2O7F3 crystallizes in the trigonal P3_1 space group. The structure is three-dimensional. Na is bonded in a 4-coordinate geometry to two O and two F atoms. There are one shorter (2.36 Å) and one longer (2.40 Å) Na–O bond lengths. There are one shorter (2.26 Å) and one longer (2.29 Å) Na–F bond lengths. There are three inequivalent Ca sites. In the first Ca site, Ca is bonded in a 9-coordinate geometry to six O and three F atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.76 Å. There are a spread of Ca–F bond distances ranging from 2.29–2.55 Å. In the second Ca site, Ca is bonded in a 9-coordinate geometry to six O and three F atoms. There are a spread of Ca–O bond distances ranging from 2.47–2.84 Å. There are a spread of Ca–F bond distances ranging from 2.23–2.41 Å. In the third Ca site, Ca is bonded in a 9-coordinate geometry to six O and three F atoms. There are a spread of Ca–O bond distances ranging from 2.46–2.77 Å. There are a spread of Ca–F bond distances ranging from 2.29–2.34 Å. There are two inequivalent C sites. In the first C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.28–1.31 Å. In the second C site, C is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.29 Å) and one longer (1.31 Å) C–O bond length. There are seven inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to three Ca and one C atom. In the second O site, O is bonded in a distorted single-bond geometry to three Ca and one C atom. In the third O site, O is bonded in a distorted bent 150 degrees geometry to two Ca atoms. In the fourth O site, O is bonded in a 1-coordinate geometry to one Na, two Ca, and one C atom. In the fifth O site, O is bonded in a distorted single-bond geometry to three Ca and one C atom. In the sixth O site, O is bonded in a 4-coordinate geometry to one Na, two Ca, and one C atom. In the seventh O site, O is bonded in a distorted single-bond geometry to three Ca and one C atom. There are three inequivalent F sites. In the first F site, F is bonded to one Na and three Ca atoms to form distorted corner-sharing FNaCa3 trigonal pyramids. In the second F site, F is bonded in a distorted trigonal non-coplanar geometry to three Ca atoms. In the third F site, F is bonded to one Na and three Ca atoms to form corner-sharing FNaCa3 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca4Mg4P4O17F3 by Materials Project

Ca4Mg4P4O17F3 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded in a 5-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.24–2.75 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 2.42–2.73 Å. The Ca–F bond length is 2.24 Å. In the third 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 2.41–2.74 Å. The Ca–F bond length is 2.24 Å. There are two inequivalent Mg sites. In the first Mg site, Mg is bonded to four O and two F atoms to form MgO4F2 octahedra that share corners with two MgO4F2 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Mg–O bond distances ranging from 2.12–2.16 Å. There is one shorter (1.91 Å) and one longer (1.92 Å) Mg–F bond length. In the second Mg site, Mg is bonded to five O and one F atom to form MgO5F octahedra that share corners with two MgO4F2 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–46°. There are a spread of Mg–O bond distances ranging from 1.94–2.16 Å. The Mg–F bond length is 1.91 Å. There are three inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four MgO4F2 octahedra. The corner-sharing octahedra tilt angles range from 39–53°. All P–O bond lengths are 1.56 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four MgO4F2 octahedra. The corner-sharing octahedra tilt angles range from 38–53°. All P–O bond lengths are 1.56 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four MgO4F2 octahedra. The corner-sharing octahedra tilt angles range from 39–53°. All P–O bond lengths are 1.56 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to two Ca, one Mg, and one P atom. In the second O site, O is bonded in a 4-coordinate geometry to two Ca, one Mg, and one P atom. In the third O site, O is bonded in a 4-coordinate geometry to two Ca, one Mg, and one P atom. In the fourth O site, O is bonded in a 4-coordinate geometry to two Ca, one Mg, and one P atom. In the fifth O site, O is bonded in a trigonal planar geometry to one Ca and two equivalent Mg atoms. In the sixth O site, O is bonded in a 3-coordinate geometry to one Ca, one Mg, and one P atom. In the seventh O site, O is bonded in a 3-coordinate geometry to one Ca, one Mg, and one P atom. In the eighth O site, O is bonded in a 3-coordinate geometry to one Ca, one Mg, and one P atom. In the ninth O site, O is bonded in a 3-coordinate geometry to one Ca, one Mg, and one P atom. There are two inequivalent F sites. In the first F site, F is bonded in a trigonal planar geometry to one Ca and two equivalent Mg atoms. In the second F site, F is bonded in a trigonal planar geometry to one Ca and two Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3SiCSO24 by Materials Project

Ca3SiO16CO3SO5 crystallizes in the monoclinic P2_1 space group. The structure is one-dimensional and consists of two carbonic acid molecules; two sulfuric acid, monohydrate molecules; and one Ca3SiO16 ribbon oriented in the (0, 1, 0) direction. In the Ca3SiO16 ribbon, 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 2.30–2.66 Å. In the second Ca site, Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.66 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 2.30–2.67 Å. Si is bonded in a tetrahedral geometry to four O atoms. All Si–O bond lengths are 1.65 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Ca atom. In the second O site, O is bonded in a single-bond geometry to one Ca atom. In the third O site, O is bonded in a single-bond geometry to one Ca atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to two O atoms. There is one shorter (1.29 Å) and one longer (1.30 Å) O–O bond length. In the fifth O site, O is bonded in a bent 120 degrees geometry to two O atoms. There is one shorter (1.29 Å) and one longer (1.30 Å) O–O bond length. In the sixth O site, O is bonded in a distorted tetrahedral geometry to three Ca and one Si atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to two O atoms. There is one shorter (1.29 Å) and one longer (1.30 Å) O–O bond length. In the eighth O site, O is bonded in a 1-coordinate geometry to two Ca 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 in a 1-coordinate geometry to two Ca and one Si atom. In the eleventh O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and one O atom. In the twelfth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and one O atom. In the thirteenth O site, O is bonded in a distorted 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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaCa3C2O7F3 by Materials Project

NaCa3C2O7F3 crystallizes in the trigonal P3_2 space group. The structure is three-dimensional. Na is bonded in a 4-coordinate geometry to six O and two F atoms. There are a spread of Na–O bond distances ranging from 2.40–2.79 Å. There are one shorter (2.28 Å) and one longer (2.29 Å) Na–F bond lengths. There are three inequivalent Ca sites. In the first Ca site, Ca is bonded in a 9-coordinate geometry to six O and three F atoms. There are a spread of Ca–O bond distances ranging from 2.56–2.67 Å. There are two shorter (2.29 Å) and one longer (2.31 Å) Ca–F bond lengths. In the second Ca site, Ca is bonded in a 9-coordinate geometry to six O and three F atoms. There are a spread of Ca–O bond distances ranging from 2.49–2.70 Å. There are a spread of Ca–F bond distances ranging from 2.25–2.46 Å. In the third Ca site, Ca is bonded in a 9-coordinate geometry to six O and three F atoms. There are a spread of Ca–O bond distances ranging from 2.48–2.72 Å. There are a spread of Ca–F bond distances ranging from 2.24–2.45 Å. There are two inequivalent C sites. In the first C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. In the second C site, C is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. There are seven inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to one Na, two Ca, and one C atom. In the second O site, O is bonded in a bent 150 degrees geometry to two Ca atoms. In the third O site, O is bonded in a distorted single-bond geometry to one Na, three Ca, and one C atom. In the fourth O site, O is bonded in a distorted single-bond geometry to one Na, three Ca, and one C atom. In the fifth O site, O is bonded in a 1-coordinate geometry to one Na, two Ca, and one C atom. In the sixth O site, O is bonded in a distorted single-bond geometry to one Na, three Ca, and one C atom. In the seventh O site, O is bonded in a distorted single-bond geometry to one Na, three Ca, and one C atom. There are three inequivalent F sites. In the first F site, F is bonded to one Na and three Ca atoms to form corner-sharing FNaCa3 trigonal pyramids. In the second F site, F is bonded in a distorted trigonal non-coplanar geometry to three Ca atoms. In the third F site, F is bonded to one Na and three Ca atoms to form corner-sharing FNaCa3 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca12Al11Si3Cl5O32 by Materials Project

Ca12Al11Si3O32Cl5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- and one Cl1- atom to form distorted CaClO6 pentagonal bipyramids that share a cornercorner with one CaClO6 pentagonal bipyramid, corners with four AlO4 tetrahedra, edges with three CaClO6 pentagonal bipyramids, an edgeedge with one SiO4 tetrahedra, and edges with two AlO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.34–2.64 Å. The Ca–Cl bond length is 2.77 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- and one Cl1- atom to form distorted CaClO6 pentagonal bipyramids that share a cornercorner with one CaClO6 pentagonal bipyramid, corners with two AlO4 tetrahedra, corners with two SiO4 tetrahedra, edges with four CaClO6 pentagonal bipyramids, and edges with three AlO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.40–2.51 Å. The Ca–Cl bond length is 2.81 Å. In the third Ca2+ site, Ca2+ is bonded to six O2- and one Cl1- atom to form distorted CaClO6 pentagonal bipyramids that share a cornercorner with one CaClO6 pentagonal bipyramid, a cornercorner with one SiO4 tetrahedra, corners with three AlO4 tetrahedra, edges with three CaClO6 pentagonal bipyramids, an edgeedge with one SiO4 tetrahedra, and edges with two AlO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.38–2.62 Å. The Ca–Cl bond length is 2.76 Å. In the fourth Ca2+ site, Ca2+ is bonded to six O2- and one Cl1- atom to form distorted CaClO6 pentagonal bipyramids that share a cornercorner with one CaClO6 pentagonal bipyramid, a cornercorner with one SiO4 tetrahedra, corners with three AlO4 tetrahedra, edges with four CaClO6 pentagonal bipyramids, and edges with three AlO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.37–2.54 Å. The Ca–Cl bond length is 2.82 Å. In the fifth Ca2+ site, Ca2+ is bonded to six O2- and one Cl1- atom to form distorted CaClO6 pentagonal bipyramids that share a cornercorner with one CaClO6 pentagonal bipyramid, a cornercorner with one SiO4 tetrahedra, corners with three AlO4 tetrahedra, edges with three CaClO6 pentagonal bipyramids, and edges with three AlO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.37–2.53 Å. The Ca–Cl bond length is 2.81 Å. In the sixth Ca2+ site, Ca2+ is bonded to six O2- and one Cl1- atom to form distorted CaClO6 pentagonal bipyramids that share a cornercorner with one CaClO6 pentagonal bipyramid, a cornercorner with one SiO4 tetrahedra, corners with three AlO4 tetrahedra, edges with three CaClO6 pentagonal bipyramids, an edgeedge with one SiO4 tetrahedra, and edges with two AlO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.35–2.57 Å. The Ca–Cl bond length is 2.76 Å. In the seventh Ca2+ site, Ca2+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.56 Å. In the eighth Ca2+ site, Ca2+ is bonded to six O2- and one Cl1- atom to form distorted CaClO6 pentagonal bipyramids that share a cornercorner with one CaClO6 pentagonal bipyramid, a cornercorner with one SiO4 tetrahedra, corners with three AlO4 tetrahedra, edges with three CaClO6 pentagonal bipyramids, an edgeedge with one SiO4 tetrahedra, and edges with two AlO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.39–2.60 Å. The Ca–Cl bond length is 2.76 Å. In the ninth Ca2+ site, Ca2+ is bonded to six O2- and one Cl1- atom to form distorted CaClO6 pentagonal bipyramids that share a cornercorner with one CaClO6 pentagonal bipyramid, corners with four AlO4 tetrahedra, edges with three CaClO6 pentagonal bipyramids, an edgeedge with one SiO4 tetrahedra, and edges with two AlO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.35–2.60 Å. The Ca–Cl bond length is 2.76 Å. In the tenth Ca2+ site, Ca2+ is bonded to six O2- and one Cl1- atom to form distorted CaClO6 pentagonal bipyramids that share a cornercorner with one CaClO6 pentagonal bipyramid, a cornercorner with one SiO4 tetrahedra, corners with three AlO4 tetrahedra, edges with three CaClO6 pentagonal bipyramids, an edgeedge with one SiO4 tetrahedra, and edges with two AlO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.35–2.55 Å. The Ca–Cl bond length is 2.75 Å. In the eleventh Ca2+ site, Ca2+ is bonded to six O2- and one Cl1- atom to form distorted CaClO6 pentagonal bipyramids that share a cornercorner with one CaClO6 pentagonal bipyramid, a cornercorner with one SiO4 tetrahedra, corners with three AlO4 tetrahedra, edges with three CaClO6 pentagonal bipyramids, and edges with three AlO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.40–2.64 Å. The Ca–Cl bond length is 2.80 Å. In the twelfth Ca2+ site, Ca2+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.50 Å. There are eleven inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three CaClO6 pentagonal bipyramids, a cornercorner with one SiO4 tetrahedra, corners with three AlO4 tetrahedra, and edges with two CaClO6 pentagonal bipyramids. There are a spread of Al–O bond distances ranging from 1.75–1.80 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two CaClO6 pentagonal bipyramids, corners with three AlO4 tetrahedra, and edges with three CaClO6 pentagonal bipyramids. There is one shorter (1.75 Å) and three longer (1.79 Å) Al–O bond length. In the third Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three CaClO6 pentagonal bipyramids, corners with two AlO4 tetrahedra, corners with two SiO4 tetrahedra, and edges with two CaClO6 pentagonal bipyramids. There are a spread of Al–O bond distances ranging from 1.74–1.80 Å. In the fourth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three CaClO6 pentagonal bipyramids, corners with two AlO4 tetrahedra, corners with two SiO4 tetrahedra, and edges with two CaClO6 pentagonal bipyramids. There are a spread of Al–O bond distances ranging from 1.74–1.79 Å. In the fifth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two CaClO6 pentagonal bipyramids, corners with three AlO4 tetrahedra, and edges with three CaClO6 pentagonal bipyramids. There are a spread of Al–O bond distances ranging from 1.74–1.80 Å. In the sixth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two CaClO6 pentagonal bipyramids, corners with three AlO4 tetrahedra, and edges with three CaClO6 pentagonal bipyramids. There are a spread of Al–O bond distances ranging from 1.75–1.80 Å. In the seventh Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four CaClO6 pentagonal bipyramids, a cornercorner with one AlO4 tetrahedra, and corners with three SiO4 tetrahedra. There is one shorter (1.73 Å) and three longer (1.78 Å) Al–O bond length. In the eighth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three CaClO6 pentagonal bipyramids, a cornercorner with one SiO4 tetrahedra, corners with three AlO4 tetrahedra, and edges with two CaClO6 pentagonal bipyramids. There is three shorter (1.75 Å) and one longer (1.80 Å) Al–O bond length. In the ninth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three CaClO6 pentagonal bipyramids, corners with three AlO4 tetrahedra, and edges with two CaClO6 pentagonal bipyramids. There are a spread of Al–O bond distances ranging from 1.73–1.80 Å. In the tenth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four CaClO6 pentagonal bipyramids, corners with four AlO4 tetrahedra, and edges with two CaClO6 pentagonal bipyramids. All Al–O bond lengths are 1.77 Å. In the eleventh Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two CaClO6 pentagonal bipyramids, corners with three AlO4 tetrahedra, and edges with three CaClO6 pentagonal bipyramids. There are a spread of Al–O bond distances ranging from 1.75–1.80 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three CaClO6 pentagonal bipyramids, corners with three AlO4 tetrahedra, and edges with two CaClO6 pentagonal bipyramids. There is one shorter (1.61 Å) and three longer (1.67 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three CaClO6 pentagonal bipyramids, corners with three AlO4 tetrahedra, and edges with two CaClO6 pentagonal bipyramids. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three CaClO6 pentagonal bipyramids, corners with three AlO4 tetrahedra, and edges with two CaClO6 pentagonal bipyramids. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Al3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Al3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Al3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Ca2+, one Al3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Al3+ atoms. In the sixth O2- site, O2- is bonded to two Ca2+ and two Al3+ atoms to form distorted corner-sharing OCa2Al2 trigonal pyramids. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Al3+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Al3+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Al3+ atoms. In the tenth O2- site, O2- is bonded to three Ca2+ and one Al3+ atom to form distorted OCa3Al tetrahedra that share a cornercorner with one OCa3Al tetrahedra and corners with four OCa2Al2 trigonal pyramids. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Al3+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two Ca2+, one Al3+, and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Al3+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Ca2+ and two Al3+ atoms. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one Si4+ atom. In the sixteenth O2- site, O2- is bonded to three Ca2+ and one Al3+ atom to form distorted OCa3Al tetrahedra that share corners with two OCa3Al tetrahedra and a cornercorner with one OCa2Al2 trigonal pyramid. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one Si4+ atom. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Al3+ atoms. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ca2+, one Al3+, and one Si4+ atom. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Al3+ atoms. In the twenty-first O2- site, O2- is bonded to three Ca2+ and one Al3+ atom to form distorted OCa3Al tetrahedra that share a cornercorner with one OCa3Al tetrahedra, corners with two OCa2Al2 trigonal pyramids, and an edgeedge with one OCa2Al2 trigonal pyramid

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3Fe2(SbO6)2 by Materials Project

Ca3Fe2(SbO6)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.76 Å. In the second Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.60 Å. In the third Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.73 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six SbO6 octahedra. The corner-sharing octahedra tilt angles range from 20–33°. There are a spread of Fe–O bond distances ranging from 1.94–2.13 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six SbO6 octahedra. The corner-sharing octahedra tilt angles range from 18–34°. There are a spread of Fe–O bond distances ranging from 1.93–2.10 Å. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded to six O atoms to form SbO6 octahedra that share corners with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 18–34°. There are a spread of Sb–O bond distances ranging from 1.96–2.05 Å. In the second Sb site, Sb is bonded to six O atoms to form SbO6 octahedra that share corners with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 20–33°. There are a spread of Sb–O bond distances ranging from 1.98–2.02 Å. There are twelve inequivalent O sites. In the first O site, O is bonded to two Ca, one Fe, and one Sb atom to form a mixture of distorted edge and corner-sharing OCa2FeSb tetrahedra. In the second O site, O is bonded to two Ca, one Fe, and one Sb atom to form a mixture of edge and corner-sharing OCa2FeSb tetrahedra. In the third O site, O is bonded in a T-shaped geometry to one Ca, one Fe, and one Sb atom. In the fourth O site, O is bonded in a 3-coordinate geometry to one Ca, one Fe, and one Sb atom. In the fifth O site, O is bonded to two Ca, one Fe, and one Sb atom to form a mixture of distorted edge and corner-sharing OCa2FeSb trigonal pyramids. In the sixth O site, O is bonded in a 5-coordinate geometry to three Ca, one Fe, and one Sb atom. In the seventh O site, O is bonded in a distorted rectangular see-saw-like geometry to two Ca, one Fe, and one Sb atom. In the eighth O site, O is bonded to two Ca, one Fe, and one Sb atom to form a mixture of distorted edge and corner-sharing OCa2FeSb trigonal pyramids. In the ninth O site, O is bonded to two Ca, one Fe, and one Sb atom to form a mixture of distorted edge and corner-sharing OCa2FeSb trigonal pyramids. In the tenth O site, O is bonded in a distorted rectangular see-saw-like geometry to two Ca, one Fe, and one Sb atom. In the eleventh O site, O is bonded in a 5-coordinate geometry to three Ca, one Fe, and one Sb atom. In the twelfth O site, O is bonded to two Ca, one Fe, and one Sb atom to form a mixture of distorted edge and corner-sharing OCa2FeSb trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3Co2(RhO6)2 by Materials Project

Ca3Co2(RhO6)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.68 Å. In the second Ca site, Ca is bonded to eight O atoms to form distorted CaO8 hexagonal bipyramids that share corners with two RhO6 octahedra, edges with two equivalent CoO6 pentagonal pyramids, and faces with two RhO6 octahedra. The corner-sharing octahedral tilt angles are 11°. There are a spread of Ca–O bond distances ranging from 2.37–2.64 Å. In the third Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.65 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded to six O atoms to form RhO6 octahedra that share a cornercorner with one CaO8 hexagonal bipyramid, a faceface with one CaO8 hexagonal bipyramid, and a faceface with one CoO6 pentagonal pyramid. There are a spread of Rh–O bond distances ranging from 1.92–2.02 Å. In the second Rh site, Rh is bonded to six O atoms to form RhO6 octahedra that share a cornercorner with one CaO8 hexagonal bipyramid, a faceface with one CaO8 hexagonal bipyramid, and a faceface with one CoO6 pentagonal pyramid. There are a spread of Rh–O bond distances ranging from 1.89–2.02 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Co–O bond distances ranging from 1.92–2.44 Å. In the second Co site, Co is bonded to six O atoms to form distorted CoO6 pentagonal pyramids that share edges with two equivalent CaO8 hexagonal bipyramids and faces with two RhO6 octahedra. There are a spread of Co–O bond distances ranging from 1.86–1.92 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a distorted rectangular see-saw-like geometry to two Ca, one Rh, and one Co atom. In the second O site, O is bonded in a rectangular see-saw-like geometry to two Ca, one Rh, and one Co atom. In the third O site, O is bonded in a rectangular see-saw-like geometry to two Ca, one Rh, and one Co atom. In the fourth O site, O is bonded in a distorted rectangular see-saw-like geometry to two Ca, one Rh, and one Co atom. In the fifth O site, O is bonded in a rectangular see-saw-like geometry to two Ca, one Rh, and one Co atom. In the sixth O site, O is bonded in a distorted rectangular see-saw-like geometry to two Ca, one Rh, and one Co atom. In the seventh O site, O is bonded in a rectangular see-saw-like geometry to two Ca, one Rh, and one Co atom. In the eighth O site, O is bonded in a distorted rectangular see-saw-like geometry to two Ca, one Rh, and one Co atom. In the ninth O site, O is bonded in a rectangular see-saw-like geometry to two Ca, one Rh, and one Co atom. In the tenth O site, O is bonded in a distorted rectangular see-saw-like geometry to two Ca, one Rh, and one Co atom. In the eleventh O site, O is bonded in a distorted rectangular see-saw-like geometry to two Ca, one Rh, and one Co atom. In the twelfth O site, O is bonded in a distorted rectangular see-saw-like geometry to two Ca, one Rh, and one Co atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrCa3Al8(SiO5)8 by Materials Project

SrCa3Al8(SiO5)8 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Sr is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Sr–O bond distances ranging from 2.47–2.67 Å. There are three inequivalent Ca sites. In the first Ca site, Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.59 Å. In the second Ca site, Ca is bonded to six O atoms to form distorted CaO6 octahedra that share corners with four AlO6 octahedra and corners with six SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 63°. There are a spread of Ca–O bond distances ranging from 2.40–2.59 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 2.40–2.63 Å. There are four 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 equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–2.01 Å. In the second Al site, Al is bonded to six O atoms to form AlO6 octahedra that share a cornercorner with one CaO6 octahedra, corners with four SiO4 tetrahedra, and edges with two equivalent AlO6 octahedra. The corner-sharing octahedral tilt angles are 63°. There are a spread of Al–O bond distances ranging from 1.88–1.98 Å. In the third Al site, Al is bonded to six O atoms to form AlO6 octahedra that share a cornercorner with one CaO6 octahedra, corners with four SiO4 tetrahedra, and edges with two equivalent AlO6 octahedra. The corner-sharing octahedral tilt angles are 63°. There are a spread of Al–O bond distances ranging from 1.88–1.98 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 equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–2.00 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 corners with four AlO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–59°. There are a spread of Si–O bond distances ranging from 1.63–1.67 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 48–61°. There are a spread of Si–O bond distances ranging from 1.64–1.66 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, 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 1.64–1.66 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one CaO6 octahedra, corners with four AlO6 octahedra, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–69°. There are a spread of Si–O bond distances ranging from 1.64–1.67 Å. There are twenty-four inequivalent O sites. In the first O site, O is bonded in a water-like geometry to two Al atoms. In the second O site, O is bonded in a water-like geometry to two Al atoms. In the third O site, O is bonded in a water-like geometry to two Al atoms. In the fourth O site, O is bonded in a water-like geometry to two Al atoms. In the fifth O site, O is bonded in a trigonal planar geometry to one Ca, one Al, and one Si atom. In the sixth O site, O is bonded in a distorted trigonal planar geometry to one Sr, one Al, and one Si atom. In the seventh O site, O is bonded in a trigonal planar geometry to one Ca, one Al, and one Si atom. In the eighth O site, O is bonded in a trigonal planar geometry to one Ca, one Al, and one Si atom. In the ninth O site, O is bonded in a 3-coordinate geometry to two Al and one Si atom. In the tenth O site, O is bonded in a 3-coordinate geometry to two Al and one Si atom. In the eleventh O site, O is bonded in a 3-coordinate geometry to two Al and one Si atom. In the twelfth O site, O is bonded in a 3-coordinate geometry to two Al and one Si atom. In the thirteenth O site, O is bonded in a single-bond geometry to one Ca atom. In the fourteenth O site, O is bonded in a single-bond geometry to one Ca atom. In the fifteenth O site, O is bonded in a single-bond geometry to one Ca atom. In the sixteenth O site, O is bonded in a single-bond geometry to one Sr atom. In the seventeenth O site, O is bonded in a trigonal planar geometry to one Ca, one Al, and one Si atom. In the eighteenth O site, O is bonded in a distorted trigonal planar geometry to one Sr, one Al, and one Si atom. In the nineteenth O site, O is bonded in a trigonal planar geometry to one Ca, one Al, and one Si atom. In the twentieth O site, O is bonded in a trigonal planar geometry to one Ca, one Al, and one Si atom. In the twenty-first O site, O is bonded in a 3-coordinate geometry to one Ca and two equivalent Si atoms. In the twenty-second O site, O is bonded in a distorted trigonal planar geometry to one Ca and two equivalent Si atoms. In the twenty-third O site, O is bonded in a 2-coordinate geometry to one Ca and two equivalent Si atoms. In the twenty-fourth O site, O is bonded in a 2-coordinate geometry to one Sr and two equivalent Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Na4Ca5(Si6O17)2 by Materials Project

K2Na4Ca5(Si6O17)2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.66–3.21 Å. In the second K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.83–3.41 Å. There are four inequivalent Na sites. In the first Na site, Na is bonded to five O atoms to form distorted NaO5 trigonal bipyramids that share a cornercorner with one CaO6 octahedra, corners with four SiO4 tetrahedra, and edges with two equivalent CaO6 octahedra. The corner-sharing octahedral tilt angles are 29°. There are a spread of Na–O bond distances ranging from 2.43–2.79 Å. In the second Na site, Na is bonded in a distorted see-saw-like geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.34–2.54 Å. In the third Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.17–2.92 Å. In the fourth Na site, Na is bonded in a 4-coordinate geometry to four O atoms. There are two shorter (2.26 Å) and two longer (2.67 Å) Na–O bond lengths. There are three inequivalent Ca sites. In the first Ca site, Ca is bonded to six O atoms to form CaO6 octahedra that share corners with four SiO4 tetrahedra, a cornercorner with one NaO5 trigonal bipyramid, and edges with two equivalent CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.35–2.50 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 2.19–2.71 Å. In the third Ca site, Ca is bonded to six O atoms to form CaO6 octahedra that share corners with four SiO4 tetrahedra, edges with three CaO6 octahedra, and an edgeedge with one NaO5 trigonal bipyramid. There are a spread of Ca–O bond distances ranging from 2.35–2.50 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 a cornercorner with one CaO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There is two shorter (1.62 Å) and two longer (1.66 Å) Si–O bond length. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two CaO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–58°. There are a spread of Si–O bond distances ranging from 1.63–1.68 Å. In the third Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the fourth 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 equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 80°. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one CaO6 octahedra, corners with three SiO4 tetrahedra, and a cornercorner with one NaO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 63°. 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 three SiO4 tetrahedra and a cornercorner with one NaO5 trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.58–1.69 Å. In the seventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent CaO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the eighth Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. There are twenty-four inequivalent O sites. In the first O site, O is bonded in a distorted rectangular see-saw-like geometry to one Na, two Ca, and one Si atom. In the second O site, O is bonded in a 3-coordinate geometry to two Ca and one Si atom. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one K and two Si atoms. In the fourth O site, O is bonded in a distorted water-like geometry to one K, one Na, and two Si atoms. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one K and two equivalent Si atoms. In the sixth O site, O is bonded in a 3-coordinate geometry to one K and two equivalent Si atoms. In the seventh O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the eighth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to one K and two Si atoms. In the tenth O site, O is bonded in a bent 150 degrees geometry to one Na and one Si atom. In the eleventh O site, O is bonded in a distorted trigonal planar geometry to two equivalent Ca and one Si atom. In the twelfth O site, O is bonded in a 1-coordinate geometry to one K, two equivalent Ca, and one Si atom. In the thirteenth O site, O is bonded in a 3-coordinate geometry to one K, two equivalent Ca, and one Si atom. In the fourteenth O site, O is bonded in a distorted single-bond geometry to one K, two equivalent Ca, and one Si atom. In the fifteenth O site, O is bonded in a distorted bent 150 degrees geometry to one K and two Si atoms. In the sixteenth O site, O is bonded in a distorted trigonal planar geometry to one K, one Na, and one Si atom. In the seventeenth O site, O is bonded to two Na, one Ca, and one Si atom to form distorted ONa2CaSi tetrahedra that share corners with two equivalent ONa2CaSi tetrahedra and a cornercorner with one ONaCa3 trigonal pyramid. In the eighteenth O site, O is bonded in a 2-coordinate geometry to one Ca and two Si atoms. In the nineteenth O site, O is bonded in a see-saw-like geometry to one Na and three Ca atoms. In the twentieth O site, O is bonded in a distorted see-saw-like geometry to two Na and two equivalent Ca atoms. In the twenty-first O site, O is bonded to one Na and three Ca atoms to form distorted corner-sharing ONaCa3 trigonal pyramids. In the twenty-second O site, O is bonded in a distorted single-bond geometry to two Na, two equivalent Ca, and one Si atom. In the twenty-third O site, O is bonded in a 2-coordinate geometry to one K and two equivalent Si atoms. In the twenty-fourth O site, O is bonded in a 2-coordinate geometry to one Na and two equivalent Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaMg by Materials Project

MgCa crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded to five Ca and five Mg atoms to form distorted CaCa5Mg5 cuboctahedra that share corners with twelve CaCa5Mg5 cuboctahedra, an edgeedge with one CaCa5Mg7 cuboctahedra, and faces with five CaCa5Mg5 cuboctahedra. There are a spread of Ca–Ca bond distances ranging from 3.58–3.85 Å. There are a spread of Ca–Mg bond distances ranging from 3.44–3.48 Å. In the second Ca site, Ca is bonded in a 12-coordinate geometry to six Ca and six Mg atoms. There are two shorter (3.58 Å) and one longer (3.82 Å) Ca–Ca bond lengths. There are a spread of Ca–Mg bond distances ranging from 3.49–3.71 Å. In the third Ca site, Ca is bonded to five Ca and seven Mg atoms to form a mixture of distorted corner, edge, and face-sharing CaCa5Mg7 cuboctahedra. Both Ca–Ca bond lengths are 3.58 Å. There are a spread of Ca–Mg bond distances ranging from 3.40–3.84 Å. There are three inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to seven Ca and three Mg atoms. There are one shorter (3.21 Å) and two longer (3.34 Å) Mg–Mg bond lengths. In the second Mg site, Mg is bonded in a 9-coordinate geometry to six Ca and three Mg atoms. Both Mg–Mg bond lengths are 3.31 Å. In the third Mg site, Mg is bonded in a 9-coordinate geometry to five Ca and four Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3Al4SiO12 by Materials Project

Ca3Al4SiO12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded to six O atoms to form CaO6 octahedra that share a cornercorner with one SiO4 tetrahedra, corners with three AlO4 tetrahedra, edges with three equivalent CaO6 octahedra, and edges with three equivalent AlO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.24–2.34 Å. In the second Ca site, Ca is bonded to six O atoms to form CaO6 octahedra that share a cornercorner with one SiO4 tetrahedra, corners with three AlO4 tetrahedra, edges with three equivalent CaO6 octahedra, and edges with three equivalent AlO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.23–2.33 Å. In the third Ca site, Ca is bonded to six O atoms to form CaO6 octahedra that share corners with three equivalent SiO4 tetrahedra and corners with nine AlO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.37–2.96 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded to six O atoms to form AlO6 octahedra that share a cornercorner with one SiO4 tetrahedra, corners with three AlO4 tetrahedra, and edges with six CaO6 octahedra. There are a spread of Al–O bond distances ranging from 1.84–2.12 Å. In the second Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one AlO6 octahedra, corners with five CaO6 octahedra, and corners with three equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–73°. There is one shorter (1.77 Å) and three longer (1.81 Å) Al–O bond length. In the third Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one AlO6 octahedra, corners with five CaO6 octahedra, and corners with three equivalent AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–66°. There is one shorter (1.78 Å) and three 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 a cornercorner with one AlO6 octahedra, corners with five CaO6 octahedra, and corners with three equivalent AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–66°. There is one shorter (1.79 Å) and three longer (1.80 Å) Al–O bond length. Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO6 octahedra, corners with five CaO6 octahedra, and corners with three equivalent AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–66°. There is two shorter (1.66 Å) and two longer (1.67 Å) Si–O bond length. There are twelve inequivalent O sites. In the first O site, O is bonded in a rectangular see-saw-like geometry to two Ca, one Al, and one Si atom. In the second O site, O is bonded in a distorted rectangular see-saw-like geometry to two Ca and two Al atoms. In the third O site, O is bonded in a rectangular see-saw-like geometry to two Ca and two Al atoms. In the fourth O site, O is bonded in a distorted rectangular see-saw-like geometry to two Ca and two Al atoms. In the fifth O site, O is bonded in a 3-coordinate geometry to one Ca, one Al, and one Si atom. In the sixth O site, O is bonded in a 2-coordinate geometry to one Ca, one Al, and one Si atom. In the seventh O site, O is bonded in a trigonal planar geometry to one Ca and two Al atoms. In the eighth O site, O is bonded in a trigonal planar geometry to one Ca and two Al atoms. In the ninth O site, O is bonded in a distorted T-shaped geometry to two Ca and one Al atom. In the tenth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Ca and one Al atom. In the eleventh O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Al, and one Si atom. In the twelfth O site, O is bonded in a trigonal planar geometry to one Ca and two Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3GdAl8 by Materials Project

Ca3GdAl8 is Hexagonal Laves-derived structured and 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 12-coordinate geometry to four Ca and twelve Al atoms. There are one shorter (3.44 Å) and three longer (3.47 Å) Ca–Ca bond lengths. There are a spread of Ca–Al bond distances ranging from 3.31–3.33 Å. In the second Ca site, Ca is bonded in a 12-coordinate geometry to three equivalent Ca, one Gd, and twelve Al atoms. The Ca–Gd bond length is 3.44 Å. There are a spread of Ca–Al bond distances ranging from 3.31–3.33 Å. In the third Ca site, Ca is bonded in a 12-coordinate geometry to one Ca, three equivalent Gd, and twelve Al atoms. All Ca–Gd bond lengths are 3.47 Å. There are a spread of Ca–Al bond distances ranging from 3.30–3.33 Å. Gd is bonded in a 12-coordinate geometry to four Ca and twelve Al atoms. There are a spread of Gd–Al bond distances ranging from 3.30–3.33 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded to four Ca, two equivalent Gd, and six Al atoms to form a mixture of edge, face, and corner-sharing AlCa4Gd2Al6 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.81–2.84 Å. In the second Al site, Al is bonded to five Ca, one Gd, and six Al atoms to form a mixture of edge, face, and corner-sharing AlCa5GdAl6 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.82–2.84 Å. In the third Al site, Al is bonded to three equivalent Ca, three equivalent Gd, and six Al atoms to form AlCa3Gd3Al6 cuboctahedra that share corners with eighteen AlCa4Gd2Al6 cuboctahedra, edges with six equivalent AlCa3Gd3Al6 cuboctahedra, and faces with eighteen AlCa4Gd2Al6 cuboctahedra. In the fourth Al site, Al is bonded to six Ca and six Al atoms to form AlCa6Al6 cuboctahedra that share corners with eighteen AlCa4Gd2Al6 cuboctahedra, edges with six equivalent AlCa6Al6 cuboctahedra, and faces with eighteen AlCa4Gd2Al6 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaAl2(SiO6)2 by Materials Project

CaAl2(SiO6)2 crystallizes in the monoclinic P2_1 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 2.34–2.94 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 2.35–3.05 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 1.74–1.78 Å. In the second Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.78 Å. In the third Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.73–1.78 Å. In the fourth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.73–1.78 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 corners with four AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.68 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. There are twenty-four inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. 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 3-coordinate geometry to one Ca, one Al, and one Si atom. In the eighth O site, O is bonded in a 2-coordinate geometry to one Ca, one Al, and one Si atom. In the ninth O site, O is bonded in a 3-coordinate geometry to one Ca, one Al, and one Si atom. In the tenth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Ca, one Al, and one Si atom. In the eleventh O site, O is bonded in a bent 120 degrees geometry to one Al and one Si atom. In the twelfth O site, O is bonded in a bent 120 degrees geometry to one Al and one Si atom. In the thirteenth O site, O is bonded in a 2-coordinate geometry to one Ca, one Al, and one Si atom. In the fourteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca, one Al, and one Si atom. In the fifteenth O site, O is bonded in a distorted T-shaped geometry to one Ca, one Al, and one Si atom. In the sixteenth O site, O is bonded in a distorted T-shaped geometry to one Ca, one Al, and one Si atom. In the seventeenth O site, O is bonded in a water-like 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 distorted L-shaped 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 1-coordinate geometry to one Ca and one O atom. In the twentieth O site, O is bonded in a distorted bent 150 degrees geometry to one Ca and one O atom. The O–O bond length is 1.23 Å. In the twenty-first O site, O is bonded in a bent 120 degrees geometry to 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 single-bond geometry to 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. In the twenty-fourth O site, O is bonded in a bent 150 degrees geometry to one Ca and one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaCO4 by Materials Project

CaCO4 crystallizes in the trigonal P3_1 space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded to seven O atoms to form corner-sharing CaO7 pentagonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.34–2.50 Å. In the second Ca site, Ca is bonded to seven O atoms to form corner-sharing CaO7 pentagonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.35–2.51 Å. In the third Ca site, Ca is bonded to seven O atoms to form distorted corner-sharing CaO7 pentagonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.34–2.47 Å. There are three inequivalent C sites. In the first C site, C is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.29 Å) and one longer (1.31 Å) C–O bond length. In the second C site, C is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.29 Å) and one longer (1.31 Å) C–O bond length. In the third C site, C is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.29 Å) and one longer (1.30 Å) C–O bond length. There are twelve inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two Ca and one C atom. In the second O site, O is bonded in a 3-coordinate geometry to two Ca and one C atom. In the third O site, O is bonded in a bent 150 degrees geometry to two equivalent Ca atoms. In the fourth O site, O is bonded in a 3-coordinate geometry to two Ca and one C atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to two equivalent Ca atoms. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to one Ca and one C atom. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one Ca and one C atom. In the eighth O site, O is bonded in a 1-coordinate geometry to two Ca and one C atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to two equivalent Ca atoms. In the tenth O site, O is bonded in a distorted bent 150 degrees geometry to one Ca and one C atom. In the eleventh O site, O is bonded in a 3-coordinate geometry to two Ca and one C atom. In the twelfth O site, O is bonded in a 3-coordinate geometry to two Ca and one C atom.

36 MATERIALS SCIENCE↗