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Title: Materials Data on Ba4P3HF24 by Materials Project

Abstract

Ba4P3HF24 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Ba–F bond distances ranging from 2.56–2.68 Å. In the second Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to eleven F1- atoms. There are a spread of Ba–F bond distances ranging from 2.55–3.35 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of P–F bond distances ranging from 1.62–1.65 Å. In the second P5+ site, P5+ is bonded in an octahedral geometry to six F1- atoms. All P–F bond lengths are 1.64 Å. H1+ is bonded in a linear geometry to two equivalent F1- atoms. Both H–F bond lengths are 1.16 Å. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to two Ba2+ and one H1+ atom. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three Ba2+ atoms. In the third F1- site, F1-more » is bonded in a distorted trigonal planar geometry to three Ba2+ atoms. In the fourth F1- site, F1- is bonded in a single-bond geometry to one P5+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Ba2+ and one P5+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one P5+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Ba2+ and one P5+ atom. In the eighth F1- site, F1- is bonded in a distorted single-bond geometry to one Ba2+ and one P5+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one P5+ atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one Ba2+ and one P5+ atom. In the eleventh F1- site, F1- is bonded in a single-bond geometry to one Ba2+ and one P5+ atom. In the twelfth F1- site, F1- is bonded in a single-bond geometry to two equivalent Ba2+ and one P5+ atom.« less

Publication Date:
Other Number(s):
mp-1203328
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Ba4P3HF24; Ba-F-H-P
OSTI Identifier:
1685433
DOI:
https://doi.org/10.17188/1685433

Citation Formats

The Materials Project. Materials Data on Ba4P3HF24 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1685433.
The Materials Project. Materials Data on Ba4P3HF24 by Materials Project. United States. doi:https://doi.org/10.17188/1685433
The Materials Project. 2020. "Materials Data on Ba4P3HF24 by Materials Project". United States. doi:https://doi.org/10.17188/1685433. https://www.osti.gov/servlets/purl/1685433. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1685433,
title = {Materials Data on Ba4P3HF24 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba4P3HF24 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Ba–F bond distances ranging from 2.56–2.68 Å. In the second Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to eleven F1- atoms. There are a spread of Ba–F bond distances ranging from 2.55–3.35 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of P–F bond distances ranging from 1.62–1.65 Å. In the second P5+ site, P5+ is bonded in an octahedral geometry to six F1- atoms. All P–F bond lengths are 1.64 Å. H1+ is bonded in a linear geometry to two equivalent F1- atoms. Both H–F bond lengths are 1.16 Å. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to two Ba2+ and one H1+ atom. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three Ba2+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to three Ba2+ atoms. In the fourth F1- site, F1- is bonded in a single-bond geometry to one P5+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Ba2+ and one P5+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one P5+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Ba2+ and one P5+ atom. In the eighth F1- site, F1- is bonded in a distorted single-bond geometry to one Ba2+ and one P5+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one P5+ atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one Ba2+ and one P5+ atom. In the eleventh F1- site, F1- is bonded in a single-bond geometry to one Ba2+ and one P5+ atom. In the twelfth F1- site, F1- is bonded in a single-bond geometry to two equivalent Ba2+ and one P5+ atom.},
doi = {10.17188/1685433},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}