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Title: Materials Data on Ba3P4O13 by Materials Project

Abstract

Ba3P4O13 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.69–2.93 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.62–2.74 Å. In the third Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.69–3.13 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.56 Å) and one longer (1.89 Å) P–O bond length. In the second P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.50–1.65 Å. In the third P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.50–1.65 Å. In themore » fourth P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.52–1.71 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Ba2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, one P5+, and one O2- atom. The O–O bond length is 1.51 Å. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, one P5+, and one O2- atom.« less

Publication Date:
Other Number(s):
mp-675756
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; Ba3P4O13; Ba-O-P
OSTI Identifier:
1282829
DOI:
https://doi.org/10.17188/1282829

Citation Formats

The Materials Project. Materials Data on Ba3P4O13 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1282829.
The Materials Project. Materials Data on Ba3P4O13 by Materials Project. United States. doi:https://doi.org/10.17188/1282829
The Materials Project. 2020. "Materials Data on Ba3P4O13 by Materials Project". United States. doi:https://doi.org/10.17188/1282829. https://www.osti.gov/servlets/purl/1282829. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1282829,
title = {Materials Data on Ba3P4O13 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba3P4O13 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.69–2.93 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.62–2.74 Å. In the third Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.69–3.13 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.56 Å) and one longer (1.89 Å) P–O bond length. In the second P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.50–1.65 Å. In the third P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.50–1.65 Å. In the fourth P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.52–1.71 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Ba2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, one P5+, and one O2- atom. The O–O bond length is 1.51 Å. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, one P5+, and one O2- atom.},
doi = {10.17188/1282829},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}