Materials Data on K2H3CO4F by Materials Project

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

DOI:https://doi.org/10.17188/1696517· OSTI ID:1696517

K2CH3O4F crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to five O2- and two equivalent F1- atoms. There are a spread of K–O bond distances ranging from 2.79–3.04 Å. There are one shorter (2.72 Å) and one longer (2.79 Å) K–F bond lengths. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.27 Å) and one longer (1.38 Å) C–O bond length. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a linear geometry to one O2- and one F1- atom. The H–O bond length is 1.02 Å. The H–F bond length is 1.54 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two equivalent K1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent K1+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent K1+, one C4+, and one H1+ atom. F1- is bonded in a 1-coordinate geometry to four equivalent K1+ and one H1+ 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: 1696517
• Report Number(s): mp-1191702
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
C-F-H-K-O
K2H3CO4F
crystal structure