Materials Data on LaV3TeO15 by Materials Project

Abstract

LaV3TeO15 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. La is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.45–2.52 Å. There are three inequivalent V sites. In the first V site, V is bonded to four O atoms to form VO4 tetrahedra that share corners with two equivalent TeO6 octahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of V–O bond distances ranging from 1.66–1.83 Å. In the second V site, V is bonded to four O atoms to form VO4 tetrahedra that share corners with two equivalent TeO6 octahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of V–O bond distances ranging from 1.66–1.83 Å. In the third V site, V is bonded to four O atoms to form VO4 tetrahedra that share corners with two equivalent TeO6 octahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of V–O bond distances ranging from 1.66–1.83 Å. Te is bonded to six O atoms to form TeO6 octahedra that share corners with six VO4 tetrahedra. There are a spread of Te–O bond distances ranging from 1.93–1.95 Å. There are fifteen inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one La and one V atom. In the second O site, O is bonded in a distorted single-bond geometry to one La and one V atom. In the third O site, O is bonded in a distorted single-bond geometry to one La and one V atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one La and one V atom. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one La and one V atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one La and one V atom. In the seventh O site, O is bonded in a single-bond geometry to one La atom. In the eighth O site, O is bonded in a single-bond geometry to one La atom. In the ninth O site, O is bonded in a single-bond geometry to one La atom. In the tenth O site, O is bonded in a bent 150 degrees geometry to one V and one Te atom. In the eleventh O site, O is bonded in a bent 150 degrees geometry to one V and one Te atom. In the twelfth O site, O is bonded in a bent 150 degrees geometry to one V and one Te atom. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to one V and one Te atom. In the fourteenth O site, O is bonded in a bent 150 degrees geometry to one V and one Te atom. In the fifteenth O site, O is bonded in a bent 150 degrees geometry to one V and one Te atom.