Materials Data on Cu5(PO6)2 by Materials Project

Dataset · Fri Jan 11 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1677871· OSTI ID:1677871

Cu5(PO6)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Cu+2.80+ sites. In the first Cu+2.80+ site, Cu+2.80+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.88–2.52 Å. In the second Cu+2.80+ site, Cu+2.80+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.87–2.34 Å. In the third Cu+2.80+ site, Cu+2.80+ is bonded in a distorted square co-planar geometry to four O2- atoms. There is two shorter (1.86 Å) and two longer (1.87 Å) Cu–O bond length. In the fourth Cu+2.80+ site, Cu+2.80+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.86–1.91 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CuO6 octahedra. The corner-sharing octahedra tilt angles range from 48–74°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Cu+2.80+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu+2.80+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu+2.80+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Cu+2.80+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Cu+2.80+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Cu+2.80+ 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: 1677871
• Report Number(s): mp-1189208
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cu-O-P
Cu5(PO6)2
crystal structure