Materials Data on Ca5V3CO12 by Materials Project

Abstract

Ca5V3O12C crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional and consists of two methane molecules and one Ca5V3O12 framework. In the Ca5V3O12 framework, there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.41 Å) and three longer (2.48 Å) Ca–O bond lengths. In the second Ca2+ site, Ca2+ is bonded to five O2- atoms to form distorted CaO5 trigonal bipyramids that share corners with three equivalent VO4 tetrahedra, corners with four equivalent CaO5 trigonal bipyramids, and an edgeedge with one VO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.34–2.50 Å. V+3.33+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three equivalent CaO5 trigonal bipyramids and an edgeedge with one CaO5 trigonal bipyramid. There are a spread of V–O bond distances ranging from 1.73–1.77 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one V+3.33+ atom. In the second O2- site, O2- is bonded to three Ca2+ and one V+3.33+ atom to form distorted edge-sharing OCa3V tetrahedra. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+ and one V+3.33+ atom.