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Title: Materials Data on Ba(PO4)2 by Materials Project

Abstract

Ba3(P3O11)2O2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of two hydrogen peroxide molecules and one Ba3(P3O11)2 framework. In the Ba3(P3O11)2 framework, there are three inequivalent Ba sites. In the first Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.60–3.24 Å. In the second Ba site, Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.15 Å. In the third Ba site, Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.66–3.13 Å. There are six 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 1.50–1.62 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 1.49–1.63 Å. In the third P site, P is bonded to four O atoms to form corner-sharing PO4 tetrahedra. There aremore » a spread of P–O bond distances ranging from 1.49–1.66 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 1.49–1.63 Å. In the fifth 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 1.49–1.62 Å. In the sixth 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 1.49–1.63 Å. There are twenty-two inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the second O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the third O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the fourth O site, O is bonded in a bent 120 degrees geometry to two P atoms. 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 equivalent Ba and one P atom. In the eighth O site, O is bonded in a distorted single-bond geometry to two Ba and one P atom. In the ninth O site, O is bonded in a distorted single-bond geometry to two Ba and one P atom. In the tenth O site, O is bonded in a distorted single-bond geometry to two Ba and one P atom. In the eleventh O site, O is bonded in a distorted single-bond geometry to two Ba and one P atom. In the twelfth O site, O is bonded in a single-bond geometry to two Ba and one P atom. In the thirteenth O site, O is bonded in a distorted single-bond geometry to two equivalent Ba and one P atom. In the fourteenth O site, O is bonded in a distorted single-bond geometry to one Ba and one P atom. In the fifteenth O site, O is bonded in a distorted single-bond geometry to two Ba and one P atom. In the sixteenth O site, O is bonded in a distorted single-bond geometry to one Ba and one P atom. In the seventeenth O site, O is bonded in a distorted bent 150 degrees geometry to one Ba and one P atom. In the eighteenth O site, O is bonded in a distorted single-bond geometry to two Ba and one P atom. In the nineteenth O site, O is bonded in a bent 120 degrees geometry to two Ba atoms. In the twentieth O site, O is bonded in a distorted single-bond geometry to two equivalent Ba and one O atom. The O–O bond length is 1.24 Å. In the twenty-first O site, O is bonded in a bent 150 degrees geometry to one Ba and one O atom. The O–O bond length is 1.23 Å. In the twenty-second O site, O is bonded in a single-bond geometry to one O atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1196761
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; Ba(PO4)2; Ba-O-P
OSTI Identifier:
1679141
DOI:
https://doi.org/10.17188/1679141

Citation Formats

The Materials Project. Materials Data on Ba(PO4)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1679141.
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The Materials Project. Materials Data on Ba(PO4)2 by Materials Project. United States. doi:https://doi.org/10.17188/1679141
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The Materials Project. 2020. "Materials Data on Ba(PO4)2 by Materials Project". United States. doi:https://doi.org/10.17188/1679141. https://www.osti.gov/servlets/purl/1679141. Pub date:Wed Apr 29 00:00:00 EDT 2020
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@article{osti_1679141,
title = {Materials Data on Ba(PO4)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba3(P3O11)2O2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of two hydrogen peroxide molecules and one Ba3(P3O11)2 framework. In the Ba3(P3O11)2 framework, there are three inequivalent Ba sites. In the first Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.60–3.24 Å. In the second Ba site, Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.15 Å. In the third Ba site, Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.66–3.13 Å. There are six 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 1.50–1.62 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 1.49–1.63 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 1.49–1.66 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 1.49–1.63 Å. In the fifth 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 1.49–1.62 Å. In the sixth 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 1.49–1.63 Å. There are twenty-two inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the second O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the third O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the fourth O site, O is bonded in a bent 120 degrees geometry to two P atoms. 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 equivalent Ba and one P atom. In the eighth O site, O is bonded in a distorted single-bond geometry to two Ba and one P atom. In the ninth O site, O is bonded in a distorted single-bond geometry to two Ba and one P atom. In the tenth O site, O is bonded in a distorted single-bond geometry to two Ba and one P atom. In the eleventh O site, O is bonded in a distorted single-bond geometry to two Ba and one P atom. In the twelfth O site, O is bonded in a single-bond geometry to two Ba and one P atom. In the thirteenth O site, O is bonded in a distorted single-bond geometry to two equivalent Ba and one P atom. In the fourteenth O site, O is bonded in a distorted single-bond geometry to one Ba and one P atom. In the fifteenth O site, O is bonded in a distorted single-bond geometry to two Ba and one P atom. In the sixteenth O site, O is bonded in a distorted single-bond geometry to one Ba and one P atom. In the seventeenth O site, O is bonded in a distorted bent 150 degrees geometry to one Ba and one P atom. In the eighteenth O site, O is bonded in a distorted single-bond geometry to two Ba and one P atom. In the nineteenth O site, O is bonded in a bent 120 degrees geometry to two Ba atoms. In the twentieth O site, O is bonded in a distorted single-bond geometry to two equivalent Ba and one O atom. The O–O bond length is 1.24 Å. In the twenty-first O site, O is bonded in a bent 150 degrees geometry to one Ba and one O atom. The O–O bond length is 1.23 Å. In the twenty-second O site, O is bonded in a single-bond geometry to one O atom.},
doi = {10.17188/1679141},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}
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DOI: https://doi.org/10.17188/1679141
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