Materials Data on LiVCrP2(O4F)2 by Materials Project

Dataset · Sun May 03 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1297449· OSTI ID:1297449

LiVCrP2(O4F)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded in a 5-coordinate geometry to four O2- and one F1- atom. There are a spread of Li–O bond distances ranging from 2.07–2.22 Å. The Li–F bond length is 1.95 Å. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- and two equivalent F1- atoms to form VO4F2 octahedra that share corners with two equivalent CrO4F2 octahedra and corners with four equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. There is two shorter (1.84 Å) and two longer (2.01 Å) V–O bond length. Both V–F bond lengths are 1.99 Å. In the second V5+ site, V5+ is bonded to four O2- and two equivalent F1- atoms to form VO4F2 octahedra that share corners with two equivalent CrO4F2 octahedra and corners with four equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 42°. There is two shorter (1.89 Å) and two longer (2.00 Å) V–O bond length. Both V–F bond lengths are 1.93 Å. Cr2+ is bonded to four O2- and two F1- atoms to form CrO4F2 octahedra that share corners with two VO4F2 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–44°. There are a spread of Cr–O bond distances ranging from 1.96–2.04 Å. There is one shorter (1.98 Å) and one longer (2.00 Å) Cr–F bond length. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent VO4F2 octahedra and corners with two equivalent CrO4F2 octahedra. The corner-sharing octahedra tilt angles range from 26–51°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent VO4F2 octahedra and corners with two equivalent CrO4F2 octahedra. The corner-sharing octahedra tilt angles range from 28–51°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one V5+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V5+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V5+, and one P5+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+, one V5+, and one Cr2+ atom. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one V5+ and one Cr2+ atom.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1297449
• Report Number(s): mp-767223
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cr-F-Li-O-P-V
LiVCrP2(O4F)2
crystal structure