Materials Data on Cu5(AsO5)2 by Materials Project

Dataset · Thu Jul 19 04:00:00 EDT 2018

DOI:https://doi.org/10.17188/1698755· OSTI ID:1698755

Cu5(AsO5)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to four O2- atoms. There is two shorter (1.91 Å) and two longer (1.99 Å) Cu–O bond length. In the second Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 trigonal bipyramids that share corners with four equivalent AsO4 tetrahedra, a cornercorner with one CuO5 trigonal bipyramid, and edges with two equivalent CuO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.92–2.53 Å. In the third Cu2+ site, Cu2+ is bonded to five O2- atoms to form CuO5 trigonal bipyramids that share corners with three equivalent AsO4 tetrahedra, a cornercorner with one CuO5 trigonal bipyramid, and edges with four CuO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.92–2.22 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with seven CuO5 trigonal bipyramids. There are a spread of As–O bond distances ranging from 1.72–1.75 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Cu2+ atoms to form a mixture of distorted edge and corner-sharing OCu4 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Cu2+ and one As5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Cu2+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+ and one As5+ 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: 1698755
• Report Number(s): mp-1105463
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
As-Cu-O
Cu5(AsO5)2
crystal structure