Materials Data on VCu2HO5 by Materials Project

Dataset · Sat Jan 12 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1719606· OSTI ID:1719606

Cu2(VO4)(OH) crystallizes in the orthorhombic P2_12_12_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 five CuO6 octahedra, a cornercorner with one CuO5 square pyramid, and corners with three equivalent CuO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 44–61°. There are a spread of V–O bond distances ranging from 1.70–1.84 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four CuO6 octahedra, corners with two equivalent CuO5 square pyramids, and a cornercorner with one CuO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 41–52°. There are a spread of V–O bond distances ranging from 1.70–1.80 Å. There are four inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 trigonal bipyramids that share corners with four VO4 tetrahedra, edges with two CuO6 octahedra, and an edgeedge with one CuO5 square pyramid. There are a spread of Cu–O bond distances ranging from 1.89–2.32 Å. In the second Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share a cornercorner with one CuO5 square pyramid, corners with four VO4 tetrahedra, edges with two equivalent CuO6 octahedra, an edgeedge with one CuO5 square pyramid, and an edgeedge with one CuO5 trigonal bipyramid. There are a spread of Cu–O bond distances ranging from 1.94–2.47 Å. In the third Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share a cornercorner with one CuO5 square pyramid, corners with five VO4 tetrahedra, edges with two equivalent CuO6 octahedra, an edgeedge with one CuO5 square pyramid, and an edgeedge with one CuO5 trigonal bipyramid. There are a spread of Cu–O bond distances ranging from 1.91–2.64 Å. In the fourth Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share corners with two CuO6 octahedra, corners with three VO4 tetrahedra, edges with two CuO6 octahedra, and an edgeedge with one CuO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 74–82°. There are a spread of Cu–O bond distances ranging from 1.95–2.25 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.61 Å) H–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one V5+ and one Cu2+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one V5+ and two Cu2+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one V5+ and two Cu2+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one V5+ and two Cu2+ atoms. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one V5+ and three Cu2+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one V5+ and three Cu2+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+, one Cu2+, and one H1+ atom. In the eighth O2- site, O2- is bonded to three Cu2+ and one H1+ atom to form distorted corner-sharing OCu3H tetrahedra. In the ninth O2- site, O2- is bonded to three Cu2+ and one H1+ atom to form distorted corner-sharing OCu3H tetrahedra. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two 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: 1719606
• Report Number(s): mp-1197678
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cu-H-O-V
VCu2HO5
crystal structure