U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on K3P2H(O3F)2 by Materials Project
Abstract
K3P2H(O3F)2 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 12-coordinate geometry to two equivalent H1+, six O2-, and four F1- atoms. Both K–H bond lengths are 2.95 Å. There are a spread of K–O bond distances ranging from 2.75–2.97 Å. There are a spread of K–F bond distances ranging from 3.10–3.33 Å. In the second K1+ site, K1+ is bonded in a 10-coordinate geometry to eight O2- and two F1- atoms. There are a spread of K–O bond distances ranging from 2.88–3.35 Å. There are one shorter (2.96 Å) and one longer (3.22 Å) K–F bond lengths. In the third K1+ site, K1+ is bonded in a 10-coordinate geometry to eight O2- and two F1- atoms. There are a spread of K–O bond distances ranging from 2.88–3.25 Å. There are one shorter (3.00 Å) and one longer (3.18 Å) K–F bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to three O2- and one F1- atom. There are a spread of P–O bond distances ranging from 1.50–1.58 Å. The P–Fmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-684767
- 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; K3P2H(O3F)2; F-H-K-O-P
- OSTI Identifier:
- 1283994
- DOI:
- https://doi.org/10.17188/1283994
Citation Formats
The Materials Project. Materials Data on K3P2H(O3F)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1283994.
The Materials Project. Materials Data on K3P2H(O3F)2 by Materials Project. United States. doi:https://doi.org/10.17188/1283994
The Materials Project. 2020.
"Materials Data on K3P2H(O3F)2 by Materials Project". United States. doi:https://doi.org/10.17188/1283994. https://www.osti.gov/servlets/purl/1283994. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1283994,
title = {Materials Data on K3P2H(O3F)2 by Materials Project},
author = {The Materials Project},
abstractNote = {K3P2H(O3F)2 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 12-coordinate geometry to two equivalent H1+, six O2-, and four F1- atoms. Both K–H bond lengths are 2.95 Å. There are a spread of K–O bond distances ranging from 2.75–2.97 Å. There are a spread of K–F bond distances ranging from 3.10–3.33 Å. In the second K1+ site, K1+ is bonded in a 10-coordinate geometry to eight O2- and two F1- atoms. There are a spread of K–O bond distances ranging from 2.88–3.35 Å. There are one shorter (2.96 Å) and one longer (3.22 Å) K–F bond lengths. In the third K1+ site, K1+ is bonded in a 10-coordinate geometry to eight O2- and two F1- atoms. There are a spread of K–O bond distances ranging from 2.88–3.25 Å. There are one shorter (3.00 Å) and one longer (3.18 Å) K–F bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to three O2- and one F1- atom. There are a spread of P–O bond distances ranging from 1.50–1.58 Å. The P–F bond length is 1.64 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to three O2- and one F1- atom. There are a spread of P–O bond distances ranging from 1.51–1.55 Å. The P–F bond length is 1.66 Å. H1+ is bonded in a linear geometry to two equivalent K1+ and two O2- atoms. There is one shorter (1.11 Å) and one longer (1.36 Å) H–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four K1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four K1+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four K1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to four K1+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to three K1+, one P5+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to three K1+, one P5+, and one H1+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to four K1+ and one P5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to four K1+ and one P5+ atom.},
doi = {10.17188/1283994},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Apr 29 00:00:00 EDT 2020},
month = {Wed Apr 29 00:00:00 EDT 2020}
}