Materials Data on Cu2WO4 by Materials Project

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

DOI:https://doi.org/10.17188/1714731· OSTI ID:1714731

Cu2WO4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of W–O bond distances ranging from 1.80–2.19 Å. In the second W6+ site, W6+ is bonded to six O2- atoms to form edge-sharing WO6 octahedra. There are a spread of W–O bond distances ranging from 1.81–2.09 Å. There are four inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Cu–O bond distances ranging from 1.84–2.62 Å. In the second Cu1+ site, Cu1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.84 Å) and one longer (1.86 Å) Cu–O bond length. In the third Cu1+ site, Cu1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Cu–O bond distances ranging from 1.89–2.22 Å. In the fourth Cu1+ site, Cu1+ is bonded in a 4-coordinate geometry to three O2- atoms. There are a spread of Cu–O bond distances ranging from 1.85–2.04 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent W6+ and one Cu1+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one W6+ and one Cu1+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one Cu1+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two W6+ and two Cu1+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent W6+ and one Cu1+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one W6+ and two Cu1+ atoms. In the seventh O2- site, O2- is bonded in a trigonal non-coplanar geometry to one W6+ and two Cu1+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent W6+ and one Cu1+ 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: 1714731
• Report Number(s): mp-1182481
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cu-O-W
Cu2WO4
crystal structure