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Title: Materials Data on BaBi6(PO5)4 by Materials Project

Abstract

BaBi6(PO5)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.10 Å. There are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.29–2.91 Å. In the second Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.16–2.93 Å. In the third Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.21–2.73 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.56 Å) and one longer (1.57 Å) P–O bond length. There are ten inequivalent O2- sites. In the firstmore » O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, one Bi3+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, one Bi3+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Bi3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, two Bi3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Bi3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Bi3+ and one P5+ atom. In the seventh O2- site, O2- is bonded to four Bi3+ atoms to form distorted OBi4 tetrahedra that share a cornercorner with one OBaBi3 tetrahedra and edges with two OBi4 tetrahedra. In the eighth O2- site, O2- is bonded to one Ba2+ and three Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBaBi3 tetrahedra. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two Bi3+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, one Bi3+, and one P5+ atom.« less

Publication Date:
Other Number(s):
mp-554084
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; BaBi6(PO5)4; Ba-Bi-O-P
OSTI Identifier:
1267730
DOI:
10.17188/1267730

Citation Formats

The Materials Project. Materials Data on BaBi6(PO5)4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1267730.
The Materials Project. Materials Data on BaBi6(PO5)4 by Materials Project. United States. doi:10.17188/1267730.
The Materials Project. 2020. "Materials Data on BaBi6(PO5)4 by Materials Project". United States. doi:10.17188/1267730. https://www.osti.gov/servlets/purl/1267730. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1267730,
title = {Materials Data on BaBi6(PO5)4 by Materials Project},
author = {The Materials Project},
abstractNote = {BaBi6(PO5)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.10 Å. There are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.29–2.91 Å. In the second Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.16–2.93 Å. In the third Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.21–2.73 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.56 Å) and one longer (1.57 Å) P–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, one Bi3+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, one Bi3+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Bi3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, two Bi3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Bi3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Bi3+ and one P5+ atom. In the seventh O2- site, O2- is bonded to four Bi3+ atoms to form distorted OBi4 tetrahedra that share a cornercorner with one OBaBi3 tetrahedra and edges with two OBi4 tetrahedra. In the eighth O2- site, O2- is bonded to one Ba2+ and three Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBaBi3 tetrahedra. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two Bi3+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, one Bi3+, and one P5+ atom.},
doi = {10.17188/1267730},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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