Materials Data on CaV3O7 by Materials Project
CaV3O7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca2+ is bonded in a distorted pentagonal bipyramidal geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.52 Å. There are two inequivalent V4+ sites. In the first V4+ site, V4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.66–2.00 Å. In the second V4+ site, V4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.66–2.01 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and one V4+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one V4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+ and three V4+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+ and three V4+ atoms.