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Title: Materials Data on Cu3Bi2(PO7)2 by Materials Project

Abstract

Cu3Bi2(PO7)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Cu+2.67+ sites. In the first Cu+2.67+ site, Cu+2.67+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with two equivalent PO4 tetrahedra, and edges with two equivalent CuO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Cu–O bond distances ranging from 1.89–2.21 Å. In the second Cu+2.67+ site, Cu+2.67+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with two equivalent PO4 tetrahedra, and edges with two equivalent CuO6 octahedra. The corner-sharing octahedral tilt angles are 63°. There are a spread of Cu–O bond distances ranging from 1.90–2.08 Å. In the third Cu+2.67+ site, Cu+2.67+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with four CuO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–63°. There are a spread of Cu–O bond distances ranging from 1.82–2.33 Å. In the fourth Cu+2.67+ site, Cu+2.67+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with twomore » equivalent CuO6 octahedra, corners with two equivalent PO4 tetrahedra, and edges with two equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 58–61°. There are a spread of Cu–O bond distances ranging from 1.90–2.15 Å. There are two inequivalent Bi5+ sites. In the first Bi5+ site, Bi5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.23–2.56 Å. In the second Bi5+ site, Bi5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.23–2.57 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three CuO6 octahedra. The corner-sharing octahedra tilt angles range from 56–58°. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three CuO6 octahedra. The corner-sharing octahedra tilt angles range from 57–58°. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Bi5+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Cu+2.67+, one Bi5+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu+2.67+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Cu+2.67+, one Bi5+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Bi5+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Cu+2.67+, one Bi5+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Cu+2.67+, one Bi5+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu+2.67+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu+2.67+ and two Bi5+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu+2.67+ and two Bi5+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cu+2.67+ and one Bi5+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Cu+2.67+ and one Bi5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Cu+2.67+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Cu+2.67+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1203571
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; Cu3Bi2(PO7)2; Bi-Cu-O-P
OSTI Identifier:
1672558
DOI:
https://doi.org/10.17188/1672558

Citation Formats

The Materials Project. Materials Data on Cu3Bi2(PO7)2 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1672558.
The Materials Project. Materials Data on Cu3Bi2(PO7)2 by Materials Project. United States. doi:https://doi.org/10.17188/1672558
The Materials Project. 2019. "Materials Data on Cu3Bi2(PO7)2 by Materials Project". United States. doi:https://doi.org/10.17188/1672558. https://www.osti.gov/servlets/purl/1672558. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1672558,
title = {Materials Data on Cu3Bi2(PO7)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Cu3Bi2(PO7)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Cu+2.67+ sites. In the first Cu+2.67+ site, Cu+2.67+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with two equivalent PO4 tetrahedra, and edges with two equivalent CuO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Cu–O bond distances ranging from 1.89–2.21 Å. In the second Cu+2.67+ site, Cu+2.67+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with two equivalent PO4 tetrahedra, and edges with two equivalent CuO6 octahedra. The corner-sharing octahedral tilt angles are 63°. There are a spread of Cu–O bond distances ranging from 1.90–2.08 Å. In the third Cu+2.67+ site, Cu+2.67+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with four CuO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–63°. There are a spread of Cu–O bond distances ranging from 1.82–2.33 Å. In the fourth Cu+2.67+ site, Cu+2.67+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with two equivalent PO4 tetrahedra, and edges with two equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 58–61°. There are a spread of Cu–O bond distances ranging from 1.90–2.15 Å. There are two inequivalent Bi5+ sites. In the first Bi5+ site, Bi5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.23–2.56 Å. In the second Bi5+ site, Bi5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.23–2.57 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three CuO6 octahedra. The corner-sharing octahedra tilt angles range from 56–58°. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three CuO6 octahedra. The corner-sharing octahedra tilt angles range from 57–58°. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Bi5+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Cu+2.67+, one Bi5+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu+2.67+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Cu+2.67+, one Bi5+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Bi5+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Cu+2.67+, one Bi5+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Cu+2.67+, one Bi5+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu+2.67+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu+2.67+ and two Bi5+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu+2.67+ and two Bi5+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cu+2.67+ and one Bi5+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Cu+2.67+ and one Bi5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Cu+2.67+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Cu+2.67+ atoms.},
doi = {10.17188/1672558},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}