Materials Data on Ca10V6O25 by Materials Project

Abstract

Ca10V6O25 crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are six inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 pentagonal pyramids that share corners with two equivalent CaO6 pentagonal pyramids, corners with three VO4 tetrahedra, and an edgeedge with one VO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.20–2.63 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.28–2.93 Å. In the third Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.39 Å) and three longer (2.53 Å) Ca–O bond lengths. In the fourth Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.46–2.88 Å. In the fifth Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.35 Å) and three longer (2.44 Å) Ca–O bond lengths. In the sixth Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.44 Å) and three longer (2.46 Å) Ca–O bond lengths. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two equivalent CaO6 pentagonal pyramids. There are a spread of V–O bond distances ranging from 1.73–1.78 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one CaO6 pentagonal pyramid and an edgeedge with one CaO6 pentagonal pyramid. There are a spread of V–O bond distances ranging from 1.73–1.75 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and one V5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one V5+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Ca2+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one V5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one V5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one V5+ atom. In the seventh O2- site, O2- is bonded to three Ca2+ and one V5+ atom to form distorted edge-sharing OCa3V tetrahedra. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one V5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one V5+ atom.