Materials Data on Li10Sc9Fe(SiO3)20 by Materials Project

Abstract

Li10Sc9Fe(SiO3)20 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are six inequivalent Li sites. In the first Li site, Li is bonded in a rectangular see-saw-like geometry to four O atoms. There are two shorter (2.10 Å) and two longer (2.12 Å) Li–O bond lengths. In the second Li site, Li is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Li–O bond distances ranging from 2.09–2.12 Å. In the third Li site, Li is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Li–O bond distances ranging from 2.10–2.13 Å. In the fourth Li site, Li is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Li–O bond distances ranging from 2.10–2.13 Å. In the fifth Li site, Li is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Li–O bond distances ranging from 2.09–2.13 Å. In the sixth Li site, Li is bonded in a rectangular see-saw-like geometry to four O atoms. There are two shorter (2.09 Å) and two longer (2.11 Å) Li–O bond lengths. There are five inequivalent Sc sites. In the first Sc site, Sc is bonded to six O atoms to form ScO6 octahedra that share corners with six SiO4 tetrahedra and edges with two equivalent ScO6 octahedra. There are a spread of Sc–O bond distances ranging from 2.02–2.27 Å. In the second Sc site, Sc is bonded to six O atoms to form ScO6 octahedra that share corners with six SiO4 tetrahedra and edges with two ScO6 octahedra. There are a spread of Sc–O bond distances ranging from 2.02–2.29 Å. In the third Sc site, Sc is bonded to six O atoms to form ScO6 octahedra that share corners with six SiO4 tetrahedra and edges with two ScO6 octahedra. There are a spread of Sc–O bond distances ranging from 2.01–2.27 Å. In the fourth Sc site, Sc is bonded to six O atoms to form ScO6 octahedra that share corners with six SiO4 tetrahedra and edges with two ScO6 octahedra. There are a spread of Sc–O bond distances ranging from 2.02–2.27 Å. In the fifth Sc site, Sc is bonded to six O atoms to form ScO6 octahedra that share corners with six SiO4 tetrahedra, an edgeedge with one ScO6 octahedra, and an edgeedge with one FeO6 octahedra. There are a spread of Sc–O bond distances ranging from 2.01–2.27 Å. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra and edges with two equivalent ScO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.95–2.24 Å. There are ten inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three ScO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–60°. There is one shorter (1.62 Å) and three longer (1.65 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 three ScO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–60°. There is one shorter (1.62 Å) and three longer (1.65 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 ScO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–60°. There is one shorter (1.62 Å) and three longer (1.65 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 ScO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–60°. There is one shorter (1.62 Å) and three longer (1.65 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 three ScO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–60°. There is one shorter (1.62 Å) and three longer (1.65 Å) Si–O bond length. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with two ScO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–59°. 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 a cornercorner with one FeO6 octahedra, corners with two ScO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–60°. There is one shorter (1.62 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 a cornercorner with one FeO6 octahedra, corners with two ScO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–62°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the ninth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three ScO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–60°. There is one shorter (1.62 Å) and three longer (1.65 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 ScO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–60°. There is one shorter (1.62 Å) and three longer (1.65 Å) Si–O bond length. There are thirty inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the second O site, O is bonded to one Li, two Sc, and one Si atom to form a mixture of distorted corner and edge-sharing OLiSc2Si trigonal pyramids. In the third O site, O is bonded in a distorted T-shaped geometry to one Li, one Sc, 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 T-shaped geometry to one Li, one Sc, and one Si atom. In the sixth O site, O is bonded to one Li, two Sc, and one Si atom to form a mixture of distorted corner and edge-sharing OLiSc2Si trigonal pyramids. 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 distorted T-shaped geometry to one Li, one Sc, and one Si atom. In the ninth O site, O is bonded to one Li, two Sc, and one Si atom to form a mixture of distorted corner and edge-sharing OLiSc2Si trigonal pyramids. In the tenth O site, O is bonded to one Li, two Sc, and one Si atom to form a mixture of distorted corner and edge-sharing OLiSc2Si trigonal pyramids. In the eleventh O site, O is bonded in a distorted T-shaped geometry to one Li, one Sc, and one Si atom. In the twelfth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the fourteenth O site, O is bonded in a distorted T-shaped geometry to one Li, one Sc, and one Si atom. In the fifteenth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li, two Sc, and one Si atom. In the sixteenth O site, O is bonded to one Li, two Sc, and one Si atom to form a mixture of distorted corner and edge-sharing OLiSc2Si trigonal pyramids. In the seventeenth O site, O is bonded in a distorted T-shaped geometry to one Li, one Sc, and one Si atom. 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 to one Li, two Sc, and one Si atom to form a mixture of distorted corner and edge-sharing OLiSc2Si trigonal pyramids. In the twentieth O site, O is bonded in a distorted T-shaped geometry to one Li, one Sc, and one Si atom. In the twenty-first O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the twenty-second O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the twenty-third O site, O is bonded to one Li, two Sc, and one Si atom to form a mixture of distorted corner and edge-sharing OLiSc2Si trigonal pyramids. In the twenty-fourth O site, O is bonded in a distorted T-shaped geometry to one Li, one Sc, and one Si atom. In the twenty-fifth O site, O is bonded in a distorted T-shaped geometry to one Li, one Fe, and one Si atom. In the twenty-sixth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li, one Sc, one Fe, and one Si atom. In the twenty-seventh O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the twenty-eighth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the twenty-ninth O site, O is bonded to one Li, one Sc, one Fe, and one Si atom to form a mixture of distorted corner and edge-sharing OLiScFeSi trigonal pyramids. In the thirtieth O site, O is bonded in a distorted T-shaped geometry to one Li, one Sc, and one Si atom.