Materials Data on NaLi9Fe10(SiO3)20 by Materials Project

Abstract

NaLi9Fe10(SiO3)20 is Esseneite-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.33–2.37 Å. There are five inequivalent Li sites. In the first Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 2.10–2.54 Å. In the second Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 2.11–2.53 Å. In the third Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 2.11–2.53 Å. In the fourth Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 2.11–2.53 Å. In the fifth Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 2.11–2.53 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra and edges with two FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.94–2.17 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra and edges with two equivalent FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.95–2.15 Å. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra and edges with two equivalent FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.94–2.18 Å. In the fourth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra and edges with two FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.94–2.18 Å. In the fifth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra and edges with two FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.94–2.18 Å. In the sixth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra and edges with two FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.94–2.17 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 FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–59°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–58°. 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 FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–60°. There is one shorter (1.61 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 FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–59°. There is one shorter (1.61 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 FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–59°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–59°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the seventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–60°. 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 corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–60°. 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 FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–60°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the tenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–60°. There is one shorter (1.61 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 to one Li, two Fe, and one Si atom to form distorted edge-sharing OLiFe2Si trigonal pyramids. In the second O site, O is bonded in a distorted T-shaped geometry to one Li, one Fe, and one Si atom. In the third O site, O is bonded in a 2-coordinate geometry to one Li and two Si atoms. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Li and two Si atoms. In the fifth O site, O is bonded in a distorted T-shaped geometry to one Li, one Fe, and one Si atom. In the sixth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Na, two Fe, and one Si atom. In the seventh O site, O is bonded in a 3-coordinate geometry to one Na and two Si atoms. In the eighth O site, O is bonded in a distorted T-shaped geometry to one Na, one Fe, and one Si atom. In the ninth O site, O is bonded in a 4-coordinate geometry to one Li, two Fe, and one Si atom. In the tenth O site, O is bonded to one Li, two Fe, and one Si atom to form a mixture of distorted corner and edge-sharing OLiFe2Si trigonal pyramids. In the eleventh O site, O is bonded in a distorted T-shaped geometry to one Li, one Fe, and one Si atom. In the twelfth O site, O is bonded in a 2-coordinate geometry to one Li and two Si atoms. In the thirteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Li and two Si atoms. In the fourteenth O site, O is bonded in a distorted T-shaped geometry to one Li, one Fe, and one Si atom. In the fifteenth O site, O is bonded in a 4-coordinate geometry to one Li, two Fe, and one Si atom. In the sixteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Li and two Si atoms. In the seventeenth O site, O is bonded in a distorted T-shaped geometry to one Li, one Fe, and one Si atom. In the eighteenth O site, O is bonded in a 4-coordinate geometry to one Li, two Fe, and one Si atom. In the nineteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Li and two Si atoms. In the twentieth O site, O is bonded in a distorted T-shaped geometry to one Li, one Fe, and one Si atom. In the twenty-first O site, O is bonded in a 4-coordinate geometry to one Li, two Fe, and one Si atom. In the twenty-second O site, O is bonded in a 4-coordinate geometry to one Li, two Fe, and one Si atom. In the twenty-third O site, O is bonded in a distorted T-shaped geometry to one Li, one Fe, and one Si atom. In the twenty-fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Li and two Si atoms. In the twenty-fifth O site, O is bonded in a 4-coordinate geometry to one Li, two Fe, and one Si atom. In the twenty-sixth O site, O is bonded in a distorted T-shaped geometry to one Li, one Fe, and one Si atom. In the twenty-seventh O site, O is bonded in a distorted bent 150 degrees geometry to one Li and two Si atoms. In the twenty-eighth O site, O is bonded in a distorted bent 150 degrees geometry to one Li and two Si atoms. In the twenty-ninth O site, O is bonded in a 4-coordinate geometry to one Li, two Fe, and one Si atom. In the thirtieth O site, O is bonded in a distorted T-shaped geometry to one Li, one Fe, and one Si atom.