Materials Data on Ca5V3ClO12 by Materials Project
Ca5V3O12Cl crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. 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 (2.39 Å) and three longer (2.46 Å) Ca–O bond lengths. In the second Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five O2- and two equivalent Cl1- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.48 Å. Both Ca–Cl bond lengths are 3.11 Å. V5+ is bonded in a tetrahedral geometry to four O2- atoms. 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 V5+ atom. In the second O2- site, O2- is bonded to three Ca2+ and one V5+ atom to form distorted OCa3V tetrahedra that share corners with two equivalent ClCa6 octahedra and edges with two equivalent OCa3V tetrahedra. The corner-sharing octahedral tilt angles are 37°. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one V5+ atom. Cl1- is bonded to six equivalent Ca2+ atoms to form distorted ClCa6 octahedra that share corners with six equivalent OCa3V tetrahedra and faces with two equivalent ClCa6 octahedra.