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Title: Materials Data on BaCr2PO13 by Materials Project

Abstract

BaCr2PO13 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.25 Å. There are two inequivalent Cr sites. In the first Cr site, Cr is bonded to four O atoms to form CrO4 tetrahedra that share a cornercorner with one PO4 tetrahedra. There is three shorter (1.63 Å) and one longer (1.84 Å) Cr–O bond length. In the second Cr site, Cr is bonded to four O atoms to form CrO4 tetrahedra that share a cornercorner with one PO4 tetrahedra. There is three shorter (1.63 Å) and one longer (1.83 Å) Cr–O bond length. P is bonded to four O atoms to form PO4 tetrahedra that share corners with two CrO4 tetrahedra. There is one shorter (1.51 Å) and three longer (1.57 Å) P–O bond length. There are thirteen inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.21 Å) and one longer (1.96 Å) O–O bond length. In the second O site, O is bonded in a distorted single-bondmore » geometry to two equivalent Ba and one P atom. In the third O site, O is bonded in a single-bond geometry to one Ba, one P, and one O atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Cr and one P atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Cr and one P atom. In the sixth O site, O is bonded in a distorted single-bond geometry to one Ba and one Cr atom. In the seventh O site, O is bonded in a single-bond geometry to one Cr atom. In the eighth O site, O is bonded in a distorted single-bond geometry to one Ba and one Cr atom. In the ninth O site, O is bonded in a distorted single-bond geometry to one Ba and one Cr atom. In the tenth O site, O is bonded in a distorted bent 150 degrees geometry to one Ba and one Cr atom. In the eleventh O site, O is bonded in a distorted single-bond geometry to one Ba and one Cr atom. In the twelfth O site, O is bonded in a single-bond geometry to one O atom. In the thirteenth O site, O is bonded in a single-bond geometry to one Ba atom.« less

Publication Date:
Other Number(s):
mp-1182527
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; BaCr2PO13; Ba-Cr-O-P
OSTI Identifier:
1680520
DOI:
https://doi.org/10.17188/1680520

Citation Formats

The Materials Project. Materials Data on BaCr2PO13 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1680520.
The Materials Project. Materials Data on BaCr2PO13 by Materials Project. United States. doi:https://doi.org/10.17188/1680520
The Materials Project. 2019. "Materials Data on BaCr2PO13 by Materials Project". United States. doi:https://doi.org/10.17188/1680520. https://www.osti.gov/servlets/purl/1680520. Pub date:Fri Jan 11 00:00:00 EST 2019
@article{osti_1680520,
title = {Materials Data on BaCr2PO13 by Materials Project},
author = {The Materials Project},
abstractNote = {BaCr2PO13 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.25 Å. There are two inequivalent Cr sites. In the first Cr site, Cr is bonded to four O atoms to form CrO4 tetrahedra that share a cornercorner with one PO4 tetrahedra. There is three shorter (1.63 Å) and one longer (1.84 Å) Cr–O bond length. In the second Cr site, Cr is bonded to four O atoms to form CrO4 tetrahedra that share a cornercorner with one PO4 tetrahedra. There is three shorter (1.63 Å) and one longer (1.83 Å) Cr–O bond length. P is bonded to four O atoms to form PO4 tetrahedra that share corners with two CrO4 tetrahedra. There is one shorter (1.51 Å) and three longer (1.57 Å) P–O bond length. There are thirteen inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.21 Å) and one longer (1.96 Å) O–O bond length. In the second O site, O is bonded in a distorted single-bond geometry to two equivalent Ba and one P atom. In the third O site, O is bonded in a single-bond geometry to one Ba, one P, and one O atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Cr and one P atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Cr and one P atom. In the sixth O site, O is bonded in a distorted single-bond geometry to one Ba and one Cr atom. In the seventh O site, O is bonded in a single-bond geometry to one Cr atom. In the eighth O site, O is bonded in a distorted single-bond geometry to one Ba and one Cr atom. In the ninth O site, O is bonded in a distorted single-bond geometry to one Ba and one Cr atom. In the tenth O site, O is bonded in a distorted bent 150 degrees geometry to one Ba and one Cr atom. In the eleventh O site, O is bonded in a distorted single-bond geometry to one Ba and one Cr atom. In the twelfth O site, O is bonded in a single-bond geometry to one O atom. In the thirteenth O site, O is bonded in a single-bond geometry to one Ba atom.},
doi = {10.17188/1680520},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}