Materials Data on V4Cr2O13 by Materials Project

Dataset · Thu Apr 30 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1696048· OSTI ID:1696048

V4Cr2O13 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four CrO6 octahedra and a cornercorner with one VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 8–57°. There is two shorter (1.69 Å) and two longer (1.80 Å) V–O bond length. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two CrO6 octahedra and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 26–34°. There are a spread of V–O bond distances ranging from 1.69–1.80 Å. In the third V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two CrO6 octahedra and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 22–47°. There are a spread of V–O bond distances ranging from 1.69–1.80 Å. In the fourth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four CrO6 octahedra and a cornercorner with one VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 14–58°. There are a spread of V–O bond distances ranging from 1.69–1.81 Å. There are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six VO4 tetrahedra and an edgeedge with one CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.97–2.05 Å. In the second Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six VO4 tetrahedra and an edgeedge with one CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.98–2.04 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Cr3+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two V5+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two equivalent Cr3+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two V5+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Cr3+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to one V5+ and one Cr3+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V5+ and one Cr3+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two V5+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two equivalent Cr3+ atoms. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Cr3+ atom. In the eleventh O2- site, O2- is bonded in a linear geometry to one V5+ and one Cr3+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Cr3+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Cr3+ 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: 1696048
• Report Number(s): mp-1200219
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cr-O-V
V4Cr2O13
crystal structure