Materials Data on LiVCrP2(HO5)2 by Materials Project
LiVCrP2(HO5)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.04–2.46 Å. V5+ is bonded in a 6-coordinate geometry to two H1+ and four O2- atoms. There is one shorter (1.82 Å) and one longer (1.84 Å) V–H bond length. There are a spread of V–O bond distances ranging from 1.59–2.12 Å. Cr2+ is bonded in a distorted hexagonal bipyramidal geometry to eight O2- atoms. There are a spread of Cr–O bond distances ranging from 2.25–2.48 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a distorted L-shaped geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.21–2.07 Å. In the second P5+ site, P5+ is bonded in a distorted L-shaped geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.20–2.15 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to one V5+ and one O2- atom. The H–O bond length is 1.39 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one V5+ and one O2- atom. The H–O bond length is 1.29 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one V5+, one Cr2+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and one P5+ atom. In the third O2- site, O2- is bonded in an L-shaped geometry to one Cr2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+ and one Cr2+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, one Cr2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, one Cr2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+ and one Cr2+ atom. In the eighth O2- site, O2- is bonded in a distorted L-shaped geometry to one Cr2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one V5+, one Cr2+, and one H1+ atom.