Materials Data on Cu2WO4 by Materials Project

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

DOI:https://doi.org/10.17188/1732024· OSTI ID:1732024

Cu2WO4 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Cu2WO4 sheet oriented in the (0, 0, 1) direction. there are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded in a 4-coordinate geometry to one Cu1+ and three O2- atoms. The W–Cu bond length is 1.94 Å. There are a spread of W–O bond distances ranging from 1.95–2.37 Å. In the second W6+ site, W6+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of W–O bond distances ranging from 1.23–2.47 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 two shorter (2.16 Å) and one longer (2.39 Å) Cu–O bond lengths. In the second Cu1+ site, Cu1+ is bonded in a 7-coordinate geometry to one W6+ and one O2- atom. The Cu–O bond length is 2.37 Å. In the third Cu1+ site, Cu1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.96–2.28 Å. In the fourth Cu1+ site, Cu1+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Cu–O bond distances ranging from 1.96–2.55 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two W6+ and one Cu1+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Cu1+ and one O2- atom. The O–O bond length is 1.57 Å. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one W6+ and two Cu1+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one W6+ and one Cu1+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one W6+ and two equivalent Cu1+ atoms. In the sixth O2- site, O2- is bonded in a distorted L-shaped geometry to one W6+ and one Cu1+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Cu1+ atom. In the eighth O2- site, O2- is bonded in a distorted L-shaped geometry to one Cu1+ and one O2- 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: 1732024
• Report Number(s): mp-1181706
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cu-O-W
Cu2WO4
crystal structure