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Title: Materials Data on Ba3(P3O11)2 by Materials Project

Abstract

Ba3(P3O11)2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Ba sites. In the first Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.06 Å. In the second Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.12 Å. In the third Ba site, Ba is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ba–O bond distances ranging from 2.69–2.96 Å. There are four inequivalent P sites. In the first P site, P is bonded to four O atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. In the second P site, P is bonded to four O atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the third P site, P is bonded to four O atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. In the fourth P site,more » P is bonded to four O atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. There are fourteen inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two Ba and one P atom. In the second O site, O is bonded in a distorted single-bond geometry to two Ba and one P atom. In the third O site, O is bonded in a distorted single-bond geometry to two Ba and one P atom. In the fourth O site, O is bonded in a distorted single-bond geometry to two Ba and one P atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the sixth O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the seventh O site, O is bonded in a distorted single-bond geometry to two Ba and one P atom. In the eighth O site, O is bonded in a single-bond geometry to one Ba and one P atom. In the ninth O site, O is bonded in a water-like geometry to two Ba atoms. In the tenth O site, O is bonded in a single-bond geometry to one Ba atom. In the eleventh O site, O is bonded in a bent 120 degrees geometry to two equivalent P atoms. In the twelfth O site, O is bonded in a bent 120 degrees geometry to two equivalent P atoms. In the thirteenth O site, O is bonded in a distorted single-bond geometry to one Ba and one P atom. In the fourteenth O site, O is bonded in a single-bond geometry to one Ba and one P atom.« less

Publication Date:
Other Number(s):
mp-1228675
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; Ba3(P3O11)2; Ba-O-P
OSTI Identifier:
1662504
DOI:
https://doi.org/10.17188/1662504

Citation Formats

The Materials Project. Materials Data on Ba3(P3O11)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1662504.
The Materials Project. Materials Data on Ba3(P3O11)2 by Materials Project. United States. doi:https://doi.org/10.17188/1662504
The Materials Project. 2020. "Materials Data on Ba3(P3O11)2 by Materials Project". United States. doi:https://doi.org/10.17188/1662504. https://www.osti.gov/servlets/purl/1662504. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1662504,
title = {Materials Data on Ba3(P3O11)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba3(P3O11)2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Ba sites. In the first Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.06 Å. In the second Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.12 Å. In the third Ba site, Ba is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ba–O bond distances ranging from 2.69–2.96 Å. There are four inequivalent P sites. In the first P site, P is bonded to four O atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. In the second P site, P is bonded to four O atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the third P site, P is bonded to four O atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. In the fourth P site, P is bonded to four O atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. There are fourteen inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two Ba and one P atom. In the second O site, O is bonded in a distorted single-bond geometry to two Ba and one P atom. In the third O site, O is bonded in a distorted single-bond geometry to two Ba and one P atom. In the fourth O site, O is bonded in a distorted single-bond geometry to two Ba and one P atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the sixth O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the seventh O site, O is bonded in a distorted single-bond geometry to two Ba and one P atom. In the eighth O site, O is bonded in a single-bond geometry to one Ba and one P atom. In the ninth O site, O is bonded in a water-like geometry to two Ba atoms. In the tenth O site, O is bonded in a single-bond geometry to one Ba atom. In the eleventh O site, O is bonded in a bent 120 degrees geometry to two equivalent P atoms. In the twelfth O site, O is bonded in a bent 120 degrees geometry to two equivalent P atoms. In the thirteenth O site, O is bonded in a distorted single-bond geometry to one Ba and one P atom. In the fourteenth O site, O is bonded in a single-bond geometry to one Ba and one P atom.},
doi = {10.17188/1662504},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}