Materials Data on K2MoH(OF2)2 by Materials Project
Abstract
K2MoH(OF2)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 12-coordinate geometry to two equivalent O2- and ten F1- atoms. There are one shorter (2.96 Å) and one longer (3.22 Å) K–O bond lengths. There are a spread of K–F bond distances ranging from 2.83–3.37 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to two equivalent H1+, two O2-, and four F1- atoms. Both K–H bond lengths are 3.02 Å. There are one shorter (2.70 Å) and one longer (2.81 Å) K–O bond lengths. There are a spread of K–F bond distances ranging from 2.62–2.78 Å. Mo5+ is bonded in a distorted octahedral geometry to two O2- and four F1- atoms. There is one shorter (1.74 Å) and one longer (1.75 Å) Mo–O bond length. There are a spread of Mo–F bond distances ranging from 1.97–2.11 Å. H1+ is bonded in a water-like geometry to two equivalent K1+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one Mo5+ atom. In themore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1211983
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- Research Org.:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Collaborations:
- MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE
- Keywords:
- crystal structure; K2MoH(OF2)2; F-H-K-Mo-O
- OSTI Identifier:
- 1714564
- DOI:
- https://doi.org/10.17188/1714564
Citation Formats
The Materials Project. Materials Data on K2MoH(OF2)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1714564.
The Materials Project. Materials Data on K2MoH(OF2)2 by Materials Project. United States. doi:https://doi.org/10.17188/1714564
The Materials Project. 2020.
"Materials Data on K2MoH(OF2)2 by Materials Project". United States. doi:https://doi.org/10.17188/1714564. https://www.osti.gov/servlets/purl/1714564. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1714564,
title = {Materials Data on K2MoH(OF2)2 by Materials Project},
author = {The Materials Project},
abstractNote = {K2MoH(OF2)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 12-coordinate geometry to two equivalent O2- and ten F1- atoms. There are one shorter (2.96 Å) and one longer (3.22 Å) K–O bond lengths. There are a spread of K–F bond distances ranging from 2.83–3.37 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to two equivalent H1+, two O2-, and four F1- atoms. Both K–H bond lengths are 3.02 Å. There are one shorter (2.70 Å) and one longer (2.81 Å) K–O bond lengths. There are a spread of K–F bond distances ranging from 2.62–2.78 Å. Mo5+ is bonded in a distorted octahedral geometry to two O2- and four F1- atoms. There is one shorter (1.74 Å) and one longer (1.75 Å) Mo–O bond length. There are a spread of Mo–F bond distances ranging from 1.97–2.11 Å. H1+ is bonded in a water-like geometry to two equivalent K1+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one Mo5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one Mo5+ atom. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to five K1+ and one Mo5+ atom. In the second F1- site, F1- is bonded in a 4-coordinate geometry to three K1+ and one Mo5+ atom. In the third F1- site, F1- is bonded in a 1-coordinate geometry to three K1+ and one Mo5+ atom. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to three K1+ and one Mo5+ atom.},
doi = {10.17188/1714564},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}