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DOE OSTI2020

Materials Data on Ca3AlFe(SiO4)3 by Materials Project

Ca3FeAl(SiO4)3 crystallizes in the cubic Ia-3 space group. The structure is three-dimensional. Ca2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.53 Å. Fe3+ is bonded to six equivalent O2- atoms to form FeO6 octahedra that share corners with six equivalent SiO4 tetrahedra. All Fe–O bond lengths are 2.03 Å. Al3+ is bonded to six equivalent O2- atoms to form AlO6 octahedra that share corners with six equivalent SiO4 tetrahedra. All Al–O bond lengths are 1.96 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent FeO6 octahedra and corners with two equivalent AlO6 octahedra. The corner-sharing octahedra tilt angles range from 44–47°. There is two shorter (1.66 Å) and two longer (1.67 Å) Si–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one Al3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one Fe3+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca8Al11Fe(Si3O13)4 by Materials Project

Ca8FeAl11(Si3O13)4 is Esseneite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are eight inequivalent Ca sites. In the first Ca site, Ca is bonded in a 1-coordinate geometry to ten O atoms. There are a spread of Ca–O bond distances ranging from 2.28–3.02 Å. In the second Ca site, Ca is bonded in a 1-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.26–2.72 Å. In the third Ca site, Ca is bonded in a 1-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.28–2.72 Å. In the fourth Ca site, Ca is bonded in a 1-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.28–2.73 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 2.33–2.53 Å. In the sixth Ca site, Ca is bonded in a 9-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.53 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 2.32–2.53 Å. In the eighth Ca site, Ca is bonded in a 9-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.52 Å. Fe is bonded to six O atoms to form distorted FeO6 octahedra that share corners with five SiO4 tetrahedra and edges with two equivalent AlO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.92–2.30 Å. There are seven 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 four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.85–1.97 Å. In the second Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four SiO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with three AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.84–1.99 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 equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.85–1.98 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 1.85–1.98 Å. In the fifth Al site, Al is bonded to six O atoms to form distorted AlO6 octahedra that share corners with five SiO4 tetrahedra and edges with two equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.81–2.32 Å. In the sixth Al site, Al is bonded to six O atoms to form distorted AlO6 octahedra that share corners with five SiO4 tetrahedra and edges with two equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.80–2.33 Å. In the seventh Al site, Al is bonded to six O atoms to form distorted AlO6 octahedra that share corners with five SiO4 tetrahedra and edges with two equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.81–2.32 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 two equivalent FeO6 octahedra, corners with two equivalent AlO6 octahedra, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–56°. There is one shorter (1.59 Å) and three longer (1.66 Å) Si–O bond length. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–56°. There is one shorter (1.59 Å) and three longer (1.66 Å) Si–O bond length. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–56°. There is one shorter (1.59 Å) and three 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 four AlO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–57°. There is one shorter (1.60 Å) and three longer (1.66 Å) Si–O bond length. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent FeO6 octahedra and corners with four AlO6 octahedra. The corner-sharing octahedra tilt angles range from 47–55°. There are a spread of Si–O bond distances ranging from 1.64–1.68 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with six AlO6 octahedra. The corner-sharing octahedra tilt angles range from 47–53°. There are a spread of Si–O bond distances ranging from 1.65–1.67 Å. In the seventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with six AlO6 octahedra. The corner-sharing octahedra tilt angles range from 47–53°. There are a spread of Si–O bond distances ranging from 1.65–1.68 Å. In the eighth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with six AlO6 octahedra. The corner-sharing octahedra tilt angles range from 47–53°. There are a spread of Si–O bond distances ranging from 1.65–1.67 Å. In the ninth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with two equivalent AlO6 octahedra, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–53°. There is one shorter (1.60 Å) and three longer (1.64 Å) Si–O bond length. In the tenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three AlO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 27–52°. There are a spread of Si–O bond distances ranging from 1.60–1.65 Å. In the eleventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three AlO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 26–52°. There is one shorter (1.60 Å) and three longer (1.64 Å) Si–O bond length. In the twelfth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three AlO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 27–52°. There is one shorter (1.60 Å) and three longer (1.65 Å) Si–O bond length. There are forty inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to two equivalent Ca, one Fe, 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 trigonal non-coplanar geometry to one Fe and two equivalent Al atoms. In the sixth O site, O is bonded in a trigonal non-coplanar geometry to three Al atoms. In the seventh O site, O is bonded in a trigonal non-coplanar geometry to three Al atoms. In the eighth O site, O is bonded in a trigonal non-coplanar geometry to three Al atoms. In the ninth O site, O is bonded to one Ca, one Fe, one Al, and one Si atom to form a mixture of distorted corner and edge-sharing OCaAlFeSi tetrahedra. In the tenth O site, O is bonded to one Ca, two Al, and one Si atom to form a mixture of distorted corner and edge-sharing OCaAl2Si tetrahedra. In the eleventh O site, O is bonded to one Ca, two Al, and one Si atom to form a mixture of distorted corner and edge-sharing OCaAl2Si tetrahedra. In the twelfth O site, O is bonded to one Ca, two Al, and one Si atom to form distorted OCaAl2Si tetrahedra that share corners with two OCaAlFeSi tetrahedra and an edgeedge with one OCaAl2Si tetrahedra. In the thirteenth O site, O is bonded in a 2-coordinate geometry to two Ca, one Al, and one Si atom. In the fourteenth O site, O is bonded in a 2-coordinate geometry to two Ca, one Al, and one Si atom. In the fifteenth O site, O is bonded in a 2-coordinate geometry to two Ca, one Al, and one Si atom. In the sixteenth O site, O is bonded in a 4-coordinate geometry to two Ca, one Al, and one Si atom. In the seventeenth O site, O is bonded in a 3-coordinate geometry to two equivalent Al and one Si atom. In the eighteenth O site, O is bonded in a 3-coordinate geometry to two equivalent Al and one Si atom. In the nineteenth O site, O is bonded in a 3-coordinate geometry to two equivalent Al and one Si atom. In the twentieth O site, O is bonded in a 4-coordinate geometry to two equivalent Al and one Si atom. In the twenty-first O site, O is bonded in a distorted trigonal planar geometry to two Ca and one Si atom. In the twenty-second O site, O is bonded in a distorted trigonal planar geometry to two Ca and one Si atom. In the twenty-third O site, O is bonded in a distorted trigonal planar geometry to two Ca and one Si atom. In the twenty-fourth O site, O is bonded in a distorted trigonal planar geometry to two Ca and one Si atom. In the twenty-fifth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Ca, two equivalent Al, and one Si atom. In the twenty-sixth O site, O is bonded in a 4-coordinate geometry to one Ca, two equivalent Al, and one Si atom. In the twenty-seventh O site, O is bonded in a 4-coordinate geometry to one Ca, two equivalent Al, and one Si atom. In the twenty-eighth O site, O is bonded in a 4-coordinate geometry to one Ca, two equivalent Al, and one Si atom. In the twenty-ninth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the thirtieth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the thirty-first O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the thirty-second O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the thirty-third O site, O is bonded in a distorted trigonal non-coplanar geometry to one Ca and two equivalent Al atoms. In the thirty-fourth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Ca and two equivalent Al atoms. In the thirty-fifth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Ca and two equivalent Al atoms. In the thirty-sixth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Ca and two equivalent Al atoms. In the thirty-seventh O site, O is bonded in a 4-coordinate geometry to two Ca, one Fe, and one Si atom. In the thirty-eighth O site, O is bonded in a 2-coordinate geometry to two Ca, one Al, and one Si atom. In the thirty-ninth O site, O is bonded in a 2-coordinate geometry to two Ca, one Al, and one Si atom. In the fortieth O site, O is bonded in a 2-coordinate geometry to two Ca, one Al, and one Si atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2Al2FeSi3O13 by Materials Project

Ca2FeAl2Si3O13 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two 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 2.33–2.57 Å. In the second Ca site, Ca is bonded in a 1-coordinate geometry to ten O atoms. There are a spread of Ca–O bond distances ranging from 2.28–3.06 Å. Fe is bonded to six O atoms to form distorted FeO6 octahedra that share corners with five SiO4 tetrahedra and edges with two equivalent AlO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.92–2.33 Å. There are two 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, edges with two equivalent FeO6 octahedra, and edges with two equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.84–2.01 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 equivalent AlO6 octahedra. There is four shorter (1.86 Å) and two longer (1.98 Å) Al–O bond length. 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 FeO6 octahedra, corners with two equivalent AlO6 octahedra, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There is one shorter (1.60 Å) and three longer (1.66 Å) Si–O bond length. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with two equivalent AlO6 octahedra, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–53°. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent FeO6 octahedra and corners with four AlO6 octahedra. The corner-sharing octahedra tilt angles range from 47–53°. There is three shorter (1.65 Å) and one longer (1.68 Å) Si–O bond length. There are ten inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two equivalent Al and one Si atom. In the second O site, O is bonded in a distorted trigonal planar geometry to two Ca and one Si atom. In the third O site, O is bonded in a bent 150 degrees geometry to two equivalent Ca, one Fe, and one Si atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the fifth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Ca and two equivalent Al atoms. In the sixth O site, O is bonded to one Ca, one Fe, one Al, and one Si atom to form a mixture of distorted corner and edge-sharing OCaAlFeSi tetrahedra. In the seventh O site, O is bonded in a 4-coordinate geometry to two equivalent Ca, one Fe, and one Si atom. In the eighth O site, O is bonded in a 3-coordinate geometry to two Ca, one Al, and one Si atom. In the ninth O site, O is bonded in a trigonal non-coplanar geometry to one Fe and two equivalent Al atoms. In the tenth O site, O is bonded in a 4-coordinate geometry to one Ca, two equivalent Al, and one Si atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca8Al11Fe(Si3O13)4 by Materials Project

Ca8FeAl11(Si3O13)4 is Esseneite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are eight inequivalent Ca sites. In the first Ca site, Ca is bonded in a 1-coordinate geometry to ten O atoms. There are a spread of Ca–O bond distances ranging from 2.30–3.04 Å. In the second Ca site, Ca is bonded in a 1-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.29–2.78 Å. In the third Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.77 Å. In the fourth Ca site, Ca is bonded in a 1-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.29–2.78 Å. In the fifth 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 2.34–3.01 Å. In the sixth 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 2.31–3.01 Å. In the seventh 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 2.31–3.01 Å. In the eighth 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 2.31–3.01 Å. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with five SiO4 tetrahedra and edges with two equivalent AlO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.91–2.26 Å. There are seven 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 four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.85–1.96 Å. In the second Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four SiO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with three AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.84–1.98 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 equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.85–1.97 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 1.85–1.97 Å. In the fifth Al site, Al is bonded to six O atoms to form distorted AlO6 octahedra that share corners with five SiO4 tetrahedra and edges with two equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.81–2.27 Å. In the sixth Al site, Al is bonded to six O atoms to form distorted AlO6 octahedra that share corners with five SiO4 tetrahedra and edges with two equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.81–2.27 Å. In the seventh Al site, Al is bonded to six O atoms to form distorted AlO6 octahedra that share corners with five SiO4 tetrahedra and edges with two equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.81–2.27 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 two equivalent FeO6 octahedra, corners with two equivalent AlO6 octahedra, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–56°. There is one shorter (1.60 Å) and three longer (1.66 Å) Si–O bond length. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–57°. There is one shorter (1.59 Å) and three longer (1.66 Å) Si–O bond length. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Si–O bond distances ranging from 1.59–1.67 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 53–57°. There is one shorter (1.60 Å) and three longer (1.66 Å) Si–O bond length. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with two equivalent AlO6 octahedra, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–54°. There are a spread of Si–O bond distances ranging from 1.60–1.65 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three AlO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 28–52°. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the seventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three AlO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 27–52°. There is one shorter (1.61 Å) and three longer (1.65 Å) Si–O bond length. In the eighth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three AlO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 28–52°. There are a spread of Si–O bond distances ranging from 1.60–1.65 Å. In the ninth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent FeO6 octahedra and corners with four AlO6 octahedra. The corner-sharing octahedra tilt angles range from 48–55°. There is three shorter (1.65 Å) and one longer (1.68 Å) Si–O bond length. In the tenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with six AlO6 octahedra. The corner-sharing octahedra tilt angles range from 47–53°. There is three shorter (1.65 Å) and one longer (1.68 Å) Si–O bond length. In the eleventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with six AlO6 octahedra. The corner-sharing octahedra tilt angles range from 47–53°. There are a spread of Si–O bond distances ranging from 1.65–1.68 Å. In the twelfth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with six AlO6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Si–O bond distances ranging from 1.65–1.67 Å. There are forty inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to two Ca, one Fe, and one Si atom. In the second O site, O is bonded in a 2-coordinate geometry to two Ca, one Al, and one Si atom. In the third O site, O is bonded in a 2-coordinate geometry to two Ca, one Al, and one Si atom. In the fourth O site, O is bonded in a 2-coordinate geometry to two Ca, one Al, and one Si atom. In the fifth O site, O is bonded in a 2-coordinate geometry to two Ca, one Al, and one Si atom. In the sixth O site, O is bonded in a 4-coordinate geometry to two Ca, one Al, and one Si atom. In the seventh O site, O is bonded in a 4-coordinate geometry to two Ca, one Al, and one Si atom. In the eighth O site, O is bonded in a 4-coordinate geometry to two Ca, one Al, and one Si atom. In the ninth O site, O is bonded in a distorted trigonal planar geometry to two Ca and one Si atom. In the tenth O site, O is bonded in a distorted trigonal planar geometry to two Ca and one Si atom. In the eleventh O site, O is bonded in a distorted trigonal planar geometry to two Ca and one Si atom. In the twelfth O site, O is bonded in a distorted trigonal planar geometry to two Ca and one Si atom. In the thirteenth O site, O is bonded in a trigonal non-coplanar geometry to one Fe and two equivalent Al atoms. In the fourteenth O site, O is bonded in a trigonal non-coplanar geometry to three Al atoms. In the fifteenth O site, O is bonded in a trigonal non-coplanar geometry to three Al atoms. In the sixteenth O site, O is bonded in a trigonal non-coplanar geometry to three Al atoms. In the seventeenth O site, O is bonded in a 4-coordinate geometry to one Ca, two equivalent Al, and one Si atom. In the eighteenth O site, O is bonded in a 4-coordinate geometry to one Ca, two equivalent Al, and one Si atom. In the nineteenth O site, O is bonded in a 4-coordinate geometry to one Ca, two equivalent Al, and one Si atom. In the twentieth O site, O is bonded in a 4-coordinate geometry to one Ca, two equivalent Al, and one Si atom. In the twenty-first O site, O is bonded in a 4-coordinate geometry to one Ca, two equivalent Al, and one Si atom. In the twenty-second O site, O is bonded in a 3-coordinate geometry to one Ca, two equivalent Al, and one Si atom. In the twenty-third O site, O is bonded in a 4-coordinate geometry to one Ca, two equivalent Al, and one Si atom. In the twenty-fourth O site, O is bonded in a 4-coordinate geometry to one Ca, two equivalent Al, and one Si atom. In the twenty-fifth O site, O is bonded in a bent 150 degrees geometry to two equivalent Ca and two Si atoms. In the twenty-sixth O site, O is bonded in a distorted bent 150 degrees geometry to two equivalent Ca and two Si atoms. In the twenty-seventh O site, O is bonded in a distorted bent 150 degrees geometry to two equivalent Ca and two Si atoms. In the twenty-eighth O site, O is bonded in a distorted bent 150 degrees geometry to two equivalent Ca and two Si atoms. In the twenty-ninth O site, O is bonded in a bent 150 degrees geometry to two equivalent Ca, one Fe, and one Si atom. In the thirtieth O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the thirty-first O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the thirty-second O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the thirty-third O site, O is bonded in a distorted trigonal non-coplanar geometry to one Ca and two equivalent Al atoms. In the thirty-fourth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Ca and two equivalent Al atoms. In the thirty-fifth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Ca and two equivalent Al atoms. In the thirty-sixth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Ca and two equivalent Al atoms. In the thirty-seventh O site, O is bonded to one Ca, one Fe, one Al, and one Si atom to form a mixture of distorted edge and corner-sharing OCaAlFeSi tetrahedra. In the thirty-eighth O site, O is bonded to one Ca, two Al, and one Si atom to form a mixture of distorted edge and corner-sharing OCaAl2Si tetrahedra. In the thirty-ninth O site, O is bonded to one Ca, two Al, and one Si atom to form a mixture of distorted edge and corner-sharing OCaAl2Si tetrahedra. In the fortieth O site, O is bonded to one Ca, two Al, and one Si atom to form distorted OCaAl2Si tetrahedra that share corners with two OCaAlFeSi tetrahedra and an edgeedge with one OCaAl2Si tetrahedra.

36 MATERIALS SCIENCE↗