DOI: 10.17188/1701338
title: Materials Data on Na8Ti3Fe(Si4O11)4 by Materials Project

description: Na8Ti3Fe(Si4O11)4 crystallizes in the tetragonal P4 space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.42–2.74 Å. In the second Na site, Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.38–2.75 Å. There are three inequivalent Ti sites. In the first Ti site, Ti is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ti–O bond distances ranging from 1.71–2.38 Å. In the second Ti site, Ti is bonded in a 5-coordinate geometry to six O atoms. There are a spread of Ti–O bond distances ranging from 1.72–2.55 Å. In the third Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with four equivalent SiO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.76–2.20 Å. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with four equivalent SiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.78–2.03 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 a cornercorner with one FeO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. In the second 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 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 1.61–1.65 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one TiO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of Si–O bond distances ranging from 1.60–1.65 Å. There are fourteen inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to two equivalent Na, one Fe, and one Si atom. In the second O site, O is bonded in a 4-coordinate geometry to two equivalent Na, one Ti, and one Si atom. In the third O site, O is bonded in a 4-coordinate geometry to two equivalent Na, one Ti, and one Si atom. In the fourth O site, O is bonded in a 4-coordinate geometry to two equivalent Na, one Ti, and one Si atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the sixth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. 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 2-coordinate geometry to one Na and two Si atoms. In the ninth O site, O is bonded in a 3-coordinate geometry to one Na and two Si atoms. In the tenth O site, O is bonded in a 3-coordinate geometry to one Na and two Si atoms. In the eleventh O site, O is bonded in a 6-coordinate geometry to four equivalent Na, one Ti, and one Fe atom. In the twelfth O site, O is bonded in a distorted octahedral geometry to four equivalent Na and two Ti atoms. In the thirteenth O site, O is bonded in a linear geometry to one Ti and one Fe atom. In the fourteenth O site, O is bonded in a linear geometry to two Ti atoms.