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Title: Materials Data on BaCu2(PO4)2 by Materials Project

Abstract

BaCu2(PO4)2 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 one P5+ and eight O2- atoms. The Ba–P bond length is 2.80 Å. There are a spread of Ba–O bond distances ranging from 2.65–3.31 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to three O2- atoms. There are a spread of Ba–O bond distances ranging from 2.58–2.73 Å. There are four inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a 2-coordinate geometry to one P5+ and three O2- atoms. The Cu–P bond length is 2.01 Å. There are a spread of Cu–O bond distances ranging from 1.60–2.72 Å. In the second Cu2+ site, Cu2+ is bonded in a 3-coordinate geometry to one P5+ and four O2- atoms. The Cu–P bond length is 1.72 Å. There are a spread of Cu–O bond distances ranging from 1.60–2.41 Å. In the third Cu2+ site, Cu2+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Cu–O bond distances ranging from 1.57–2.43 Å. In the fourth Cu2+ site, Cu2+more » is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Cu–O bond distances ranging from 1.60–1.74 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a 2-coordinate geometry to one Ba2+ and four O2- atoms. There are a spread of P–O bond distances ranging from 1.09–2.31 Å. In the second P5+ site, P5+ is bonded in a 2-coordinate geometry to one Cu2+ and four O2- atoms. There are a spread of P–O bond distances ranging from 1.51–2.35 Å. In the third P5+ site, P5+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.42–2.41 Å. In the fourth P5+ site, P5+ is bonded in a 2-coordinate geometry to one Cu2+ and four O2- atoms. There are a spread of P–O bond distances ranging from 1.34–2.35 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Cu2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Cu2+, one P5+, and one O2- atom. The O–O bond length is 1.97 Å. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Cu2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cu2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Cu2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to one Ba2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, one Cu2+, one P5+, and two O2- atoms. The O–O bond length is 2.35 Å. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, one Cu2+, one P5+, and one O2- atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Cu2+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one Cu2+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted L-shaped geometry to one Cu2+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+ and one P5+ atom.« less

Publication Date:
Other Number(s):
mp-654359
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; BaCu2(PO4)2; Ba-Cu-O-P
OSTI Identifier:
1281284
DOI:
https://doi.org/10.17188/1281284

Citation Formats

The Materials Project. Materials Data on BaCu2(PO4)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1281284.
The Materials Project. Materials Data on BaCu2(PO4)2 by Materials Project. United States. doi:https://doi.org/10.17188/1281284
The Materials Project. 2020. "Materials Data on BaCu2(PO4)2 by Materials Project". United States. doi:https://doi.org/10.17188/1281284. https://www.osti.gov/servlets/purl/1281284. Pub date:Thu Jun 04 00:00:00 EDT 2020
@article{osti_1281284,
title = {Materials Data on BaCu2(PO4)2 by Materials Project},
author = {The Materials Project},
abstractNote = {BaCu2(PO4)2 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 one P5+ and eight O2- atoms. The Ba–P bond length is 2.80 Å. There are a spread of Ba–O bond distances ranging from 2.65–3.31 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to three O2- atoms. There are a spread of Ba–O bond distances ranging from 2.58–2.73 Å. There are four inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a 2-coordinate geometry to one P5+ and three O2- atoms. The Cu–P bond length is 2.01 Å. There are a spread of Cu–O bond distances ranging from 1.60–2.72 Å. In the second Cu2+ site, Cu2+ is bonded in a 3-coordinate geometry to one P5+ and four O2- atoms. The Cu–P bond length is 1.72 Å. There are a spread of Cu–O bond distances ranging from 1.60–2.41 Å. In the third Cu2+ site, Cu2+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Cu–O bond distances ranging from 1.57–2.43 Å. In the fourth Cu2+ site, Cu2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Cu–O bond distances ranging from 1.60–1.74 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a 2-coordinate geometry to one Ba2+ and four O2- atoms. There are a spread of P–O bond distances ranging from 1.09–2.31 Å. In the second P5+ site, P5+ is bonded in a 2-coordinate geometry to one Cu2+ and four O2- atoms. There are a spread of P–O bond distances ranging from 1.51–2.35 Å. In the third P5+ site, P5+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.42–2.41 Å. In the fourth P5+ site, P5+ is bonded in a 2-coordinate geometry to one Cu2+ and four O2- atoms. There are a spread of P–O bond distances ranging from 1.34–2.35 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Cu2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Cu2+, one P5+, and one O2- atom. The O–O bond length is 1.97 Å. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Cu2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cu2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Cu2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to one Ba2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, one Cu2+, one P5+, and two O2- atoms. The O–O bond length is 2.35 Å. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, one Cu2+, one P5+, and one O2- atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Cu2+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one Cu2+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted L-shaped geometry to one Cu2+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+ and one P5+ atom.},
doi = {10.17188/1281284},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}