Materials Data on KCuCO3F by Materials Project

Dataset · Wed May 10 04:00:00 EDT 2017

DOI:https://doi.org/10.17188/1269050· OSTI ID:1269050

KCuCO3F crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to six O2- and three equivalent F1- atoms. There are a spread of K–O bond distances ranging from 2.77–2.80 Å. There are a spread of K–F bond distances ranging from 2.85–3.19 Å. Cu2+ is bonded in a 5-coordinate geometry to three O2- and two equivalent F1- atoms. There are a spread of Cu–O bond distances ranging from 1.93–2.43 Å. Both Cu–F bond lengths are 2.03 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.27–1.31 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one Cu2+, and one C4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Cu2+, and one C4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Cu2+, and one C4+ atom. F1- is bonded in a 2-coordinate geometry to three equivalent K1+ and two equivalent Cu2+ 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: 1269050
• Report Number(s): mp-555901
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
C-Cu-F-K-O
KCuCO3F
crystal structure