Materials Data on V4Cu9(ClO9)2 by Materials Project

Dataset · Fri Jun 05 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1678643· OSTI ID:1678643

V4Cu9(O9Cl)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three equivalent CuClO4 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.71–1.80 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one CuClO4 trigonal bipyramid. There are a spread of V–O bond distances ranging from 1.68–1.79 Å. There are six inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.88–2.62 Å. In the second Cu2+ site, Cu2+ is bonded to four O2- and one Cl1- atom to form distorted CuClO4 trigonal bipyramids that share corners with four VO4 tetrahedra and an edgeedge with one CuClO4 trigonal bipyramid. There are a spread of Cu–O bond distances ranging from 1.96–2.06 Å. The Cu–Cl bond length is 2.54 Å. In the third Cu2+ site, Cu2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- and one Cl1- atom. There are a spread of Cu–O bond distances ranging from 1.90–1.99 Å. The Cu–Cl bond length is 3.03 Å. In the fourth Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to four O2- and two equivalent Cl1- atoms. All Cu–O bond lengths are 1.94 Å. Both Cu–Cl bond lengths are 2.92 Å. In the fifth Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to four O2- and two equivalent Cl1- atoms. There is two shorter (1.92 Å) and two longer (1.93 Å) Cu–O bond length. Both Cu–Cl bond lengths are 2.96 Å. In the sixth Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.92 Å) and two longer (2.06 Å) Cu–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Cu2+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to one V5+ and two Cu2+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one V5+ and two equivalent Cu2+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one V5+ and two Cu2+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V5+ and two equivalent Cu2+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two Cu2+ atoms. In the seventh O2- site, O2- is bonded to four Cu2+ atoms to form distorted corner-sharing OCu4 trigonal pyramids. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two Cu2+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two Cu2+ atoms. Cl1- is bonded in a 1-coordinate geometry to four Cu2+ atoms.

• 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: 1678643
• Report Number(s): mp-1196185
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cl-Cu-O-V
V4Cu9(ClO9)2
crystal structure