Materials Data on CsV2CrO7 by Materials Project
CsCrV2O7 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 3.13–3.45 Å. V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.64–2.46 Å. Cr3+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedral tilt angles are 63°. There are a spread of Cr–O bond distances ranging from 1.98–2.05 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to three equivalent Cs1+ and one V5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent V5+ and one Cr3+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Cs1+, one V5+, and one Cr3+ atom. In the fourth O2- site, O2- is bonded to two equivalent V5+ and two equivalent Cr3+ atoms to form distorted corner-sharing OV2Cr2 trigonal pyramids.