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DOE OSTI2020

Materials Data on Ca4Al5FeSi6(HO13)2 by Materials Project

Ca4FeAl5Si6(HO13)2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.29–2.57 Å. In the second Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.56 Å. In the third Ca2+ site, Ca2+ is bonded in a 1-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.27–2.89 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 1-coordinate geometry to ten O2- atoms. There are a spread of Ca–O bond distances ranging from 2.27–3.04 Å. Fe3+ is bonded to six O2- 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 1.91–2.23 Å. There are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- 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 1.86–1.98 Å. In the second Al3+ site, Al3+ is bonded to six O2- 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 1.87–1.95 Å. In the third Al3+ site, Al3+ is bonded to six O2- 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 1.79–2.23 Å. There are six inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- 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 second Si4+ site, Si4+ is bonded to four O2- 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 36–54°. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with six AlO6 octahedra. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of Si–O bond distances ranging from 1.65–1.68 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- 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 48–53°. There are a spread of Si–O bond distances ranging from 1.64–1.69 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- 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 sixth Si4+ site, Si4+ is bonded to four O2- 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 are a spread of Si–O bond distances ranging from 1.59–1.67 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 2-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 Fe3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded to one Ca2+, two Al3+, and one Si4+ atom to form a mixture of distorted edge and corner-sharing OCaAl2Si tetrahedra. In the sixth O2- site, O2- is bonded to one Ca2+, one Fe3+, one Al3+, and one Si4+ atom to form distorted OCaAlFeSi tetrahedra that share corners with two OCaAl2Si tetrahedra and an edgeedge with one OCaAlFeSi tetrahedra. In the seventh O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Al3+ atoms. In the eighth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Fe3+ and two equivalent Al3+ atoms. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ca2+, one Fe3+, and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two equivalent Al3+, and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two equivalent Al3+, and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Al3+ and one Si4+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Al3+ and one Si4+ atom. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, two equivalent Al3+, and one H1+ atom. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Ca2+, two equivalent Al3+, and one H1+ atom. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Al3+, and one Si4+ atom. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to two Ca2+, one Al3+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2Al2FeSi3HO13 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca8Al9Fe3Si12(HO13)4 by Materials Project

Ca8Fe3Al9Si12(HO13)4 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 eight O atoms. There are a spread of Ca–O bond distances ranging from 2.26–2.85 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 2.27–3.04 Å. In the third 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 2.26–3.04 Å. In the fourth 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 2.26–3.04 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 2.30–2.59 Å. In the sixth Ca site, Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.59 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 2.32–2.59 Å. In the eighth Ca site, Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.59 Å. There are three inequivalent Fe sites. In the first Fe site, 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 1.90–2.27 Å. In the second Fe site, 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 1.90–2.26 Å. In the third Fe site, 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 1.91–2.28 Å. There are five 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 1.87–1.96 Å. In the second Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four SiO4 tetrahedra and edges with two equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–1.95 Å. In the third 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 1.87–1.99 Å. In the fourth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four SiO4 tetrahedra, edges with two FeO6 octahedra, and edges with two equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.86–1.99 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 1.80–2.29 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 six AlO6 octahedra. The corner-sharing octahedra tilt angles range from 47–54°. There are a spread of Si–O bond distances ranging from 1.65–1.68 Å. In the second 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 48–53°. There are a spread of Si–O bond distances ranging from 1.64–1.69 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 48–53°. There are a spread of Si–O bond distances ranging from 1.64–1.68 Å. In the fourth 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 48–53°. There are a spread of Si–O bond distances ranging from 1.64–1.69 Å. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of Si–O bond distances ranging from 1.59–1.67 Å. In the sixth 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 are a spread of Si–O bond distances ranging from 1.59–1.67 Å. In the seventh 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 are a spread of Si–O bond distances ranging from 1.59–1.67 Å. In the eighth 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 are a spread of Si–O bond distances ranging from 1.59–1.67 Å. In the ninth 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 is one shorter (1.61 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 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 1.61–1.65 Å. In the eleventh 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 36–54°. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the twelfth 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 1.61–1.65 Å. There are three inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. There are forty inequivalent O sites. In the first O site, O is bonded in a trigonal non-coplanar geometry to three Al atoms. In the second O site, O is bonded in a trigonal non-coplanar geometry to one Fe and two equivalent Al atoms. In the third O site, O is bonded in a trigonal non-coplanar geometry to one Fe and two equivalent Al atoms. In the fourth O site, O is bonded in a trigonal non-coplanar geometry to one Fe and two equivalent Al atoms. 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 Fe, and one Si atom. In the seventh O site, O is bonded in a 4-coordinate geometry to two Ca, one Fe, and one Si atom. In the eighth O site, O is bonded in a 4-coordinate geometry to two Ca, one Fe, and one Si atom. In the ninth O site, O is bonded in a 4-coordinate geometry to one Ca, two equivalent Al, and one Si atom. In the tenth O site, O is bonded in a 4-coordinate geometry to one Ca, two equivalent Al, and one Si atom. In the eleventh O site, O is bonded in a 4-coordinate geometry to one Ca, two equivalent Al, and one Si atom. In the twelfth O site, O is bonded in a 4-coordinate geometry to one Ca, two equivalent Al, and one Si atom. In the thirteenth O site, O is bonded in a distorted single-bond geometry to one Ca, two equivalent Al, and one H atom. In the fourteenth O site, O is bonded in a distorted single-bond geometry to one Ca, two equivalent Al, and one H atom. In the fifteenth O site, O is bonded in a distorted single-bond geometry to one Ca, two equivalent Al, and one H atom. The O–H bond length is 0.98 Å. In the sixteenth O site, O is bonded in a distorted single-bond geometry to one Ca, two equivalent Al, and one H atom. In the seventeenth O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the eighteenth O site, O is bonded in a bent 150 degrees geometry to two equivalent Ca, one Fe, and one Si atom. In the nineteenth O site, O is bonded in a bent 150 degrees geometry to two equivalent Ca, one Fe, and one Si atom. In the twentieth O site, O is bonded in a bent 150 degrees geometry to two equivalent Ca, one Fe, 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 3-coordinate geometry to two equivalent Al and one Si atom. In the twenty-sixth O site, O is bonded in a 3-coordinate geometry to two equivalent Al and one Si atom. In the twenty-seventh O site, O is bonded in a 3-coordinate geometry to two equivalent Al and one Si atom. In the twenty-eighth O site, O is bonded in a 3-coordinate geometry to two equivalent Al and one Si atom. In the twenty-ninth 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 thirtieth 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 thirty-first 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 thirty-second O site, O is bonded to one Ca, one Fe, one Al, and one Si atom to form distorted OCaAlFeSi tetrahedra that share corners with two OCaAl2Si tetrahedra and an edgeedge with one OCaAlFeSi tetrahedra. In the thirty-third O site, O is bonded in a 4-coordinate geometry to two Ca, one Al, and one Si atom. In the thirty-fourth O site, O is bonded in a 4-coordinate geometry to two Ca, one Al, and one Si atom. In the thirty-fifth O site, O is bonded in a 4-coordinate geometry to two Ca, one Al, and one Si atom. In the thirty-sixth O site, O is bonded in a 4-coordinate geometry to two Ca, one Al, and one Si atom. In the thirty-seventh O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the thirty-eighth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the thirty-ninth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the fortieth O sit

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca8Al9Fe3Si12(HO13)4 by Materials Project

Ca8Fe3Al9Si12(HO13)4 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 eight O atoms. There are a spread of Ca–O bond distances ranging from 2.26–2.86 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 2.27–3.05 Å. In the third 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 2.26–3.05 Å. In the fourth 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 2.26–3.05 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 2.30–2.60 Å. In the sixth Ca site, Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.59 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 2.32–2.59 Å. In the eighth Ca site, Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.59 Å. There are three inequivalent Fe sites. In the first Fe site, 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 1.90–2.25 Å. In the second Fe site, 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. In the third Fe site, 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 1.90–2.25 Å. There are five 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 1.87–1.96 Å. In the second Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four SiO4 tetrahedra and edges with two equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–1.95 Å. In the third Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four SiO4 tetrahedra, edges with two FeO6 octahedra, and edges with two equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.86–1.98 Å. In the fourth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four SiO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with three AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.86–1.98 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 1.82–2.26 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 six AlO6 octahedra. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of Si–O bond distances ranging from 1.65–1.68 Å. In the second 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 48–53°. There are a spread of Si–O bond distances ranging from 1.64–1.68 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 48–53°. There are a spread of Si–O bond distances ranging from 1.64–1.69 Å. In the fourth 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 48–53°. There are a spread of Si–O bond distances ranging from 1.64–1.68 Å. In the fifth 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 30–53°. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with two equivalent AlO6 octahedra, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–54°. 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 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 36–54°. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the eighth 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 36–54°. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the ninth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of Si–O bond distances ranging from 1.59–1.67 Å. In the tenth 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 are a spread of Si–O bond distances ranging from 1.59–1.67 Å. In the eleventh 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 are a spread of Si–O bond distances ranging from 1.59–1.67 Å. In the twelfth 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 are a spread of Si–O bond distances ranging from 1.59–1.67 Å. There are three inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. There are forty inequivalent O sites. In the first 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 second 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 third O site, O is bonded to one Ca, one Fe, one Al, and one Si atom to form distorted OCaAlFeSi tetrahedra that share corners with two OCaAl2Si tetrahedra and an edgeedge with one OCaAlFeSi tetrahedra. In the fourth 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 fifth O site, O is bonded in a distorted single-bond geometry to one Ca, two equivalent Al, and one H atom. In the sixth O site, O is bonded in a distorted single-bond geometry to one Ca, two equivalent Al, and one H atom. In the seventh O site, O is bonded in a distorted single-bond geometry to one Ca, two equivalent Al, and one H atom. In the eighth O site, O is bonded in a distorted single-bond geometry to one Ca, two equivalent Al, and one H atom. The O–H bond length is 0.99 Å. In the ninth O site, O is bonded in a 3-coordinate geometry to two equivalent Al and one Si atom. In the tenth O site, O is bonded in a 3-coordinate geometry to two equivalent Al and one Si atom. In the eleventh O site, O is bonded in a 3-coordinate geometry to two equivalent Al and one Si atom. In the twelfth O site, O is bonded in a 3-coordinate geometry to two equivalent Al and one Si atom. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the fourteenth O site, O is bonded in a bent 150 degrees geometry to two equivalent Ca, one Fe, and one Si atom. In the fifteenth O site, O is bonded in a distorted bent 150 degrees geometry to two equivalent Ca, one Fe, and one Si atom. In the sixteenth O site, O is bonded in a bent 150 degrees geometry to two equivalent Ca, one Fe, and one Si atom. In the seventeenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the eighteenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the nineteenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the twentieth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the twenty-first O site, O is bonded in a 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 trigonal non-coplanar geometry to three Al atoms. In the twenty-sixth O site, O is bonded in a trigonal non-coplanar geometry to one Fe and two equivalent Al atoms. In the twenty-seventh O site, O is bonded in a trigonal non-coplanar geometry to one Fe and two equivalent Al atoms. In the twenty-eighth O site, O is bonded in a trigonal non-coplanar geometry to one Fe and two equivalent Al atoms. In the twenty-ninth O site, O is bonded in a 2-coordinate geometry to two Ca, one Al, and one Si atom. In the thirtieth O site, O is bonded in a 4-coordinate geometry to two Ca, one Fe, and one Si atom. In the thirty-first O site, O is bonded in a 4-coordinate geometry to two Ca, one Fe, and one Si atom. In the thirty-second O site, O is bonded in a 4-coordinate geometry to two Ca, one Fe, and one Si atom. In the thirty-third O site, O is bonded in a 4-coordinate geometry to two Ca, one Al, and one Si atom. In the thirty-fourth O site, O is bonded in a 4-coordinate geometry to two Ca, one Al, and one Si atom. In the thirty-fifth O site, O is bonded in a 4-coordinate geometry to two Ca, one Al, and one Si atom. In the thirty-sixth O site, O is bonded in a 4-coordinate geometry to two Ca, one Al, and one Si atom. In the thirty-seventh O site, O is bonded in a 4-coordinate geometry to one Ca, two equivalent Al, and one Si atom. In the thirty-eighth O site, O is bonded in a 4-coordinate geometry to one Ca, two equivalent Al, and one Si atom. In the thirty-ninth O site, O is bonded in a 4-coordinate geometry to one Ca, two equivalent Al, and one Si atom. In the fortieth O site, O is bonded in a 4-coordinat

36 MATERIALS SCIENCE↗