Materials Data on CuH4(OF)2 by Materials Project

Dataset · Thu Jul 16 00:00:00 EDT 2020

DOI:https://doi.org/10.17188/1279346· OSTI ID:1279346

The Materials Project

CuH4(OF)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Cu2+ is bonded to two equivalent O2- and four equivalent F1- atoms to form distorted edge-sharing CuO2F4 octahedra. Both Cu–O bond lengths are 1.91 Å. There are two shorter (1.96 Å) and two longer (2.58 Å) Cu–F bond lengths. H1+ is bonded in a distorted single-bond geometry to one O2- and one F1- atom. The H–O bond length is 1.00 Å. The H–F bond length is 1.62 Å. O2- is bonded in a distorted trigonal planar geometry to one Cu2+ and two equivalent H1+ atoms. F1- is bonded in a 4-coordinate geometry to two equivalent Cu2+ and two equivalent H1+ atoms.

• Research Organization: Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES)
• Contributing Organization: MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231; EDCBEE
• OSTI ID: 1279346
• Report Number(s): mp-632759
• Resource Relation: Related Information: https://materialsproject.org/citing
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
crystal structure
CuH4(OF)2
Cu-F-H-O