skip to main content
DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

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

Abstract

CuBi(PO4)2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Cu1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.87–1.97 Å. Bi5+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with four PO4 tetrahedra and an edgeedge with one PO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.24–2.45 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 equivalent BiO6 octahedra. The corner-sharing octahedra tilt angles range from 40–59°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one BiO6 octahedra and an edgeedge with one BiO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Bi5+ and onemore » P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu1+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Bi5+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Cu1+, 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 bent 120 degrees geometry to one Cu1+ and one P5+ atom.« less

Publication Date:
Other Number(s):
mp-755760
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; CuBi(PO4)2; Bi-Cu-O-P
OSTI Identifier:
1290181
DOI:
10.17188/1290181

Citation Formats

The Materials Project. Materials Data on CuBi(PO4)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1290181.
The Materials Project. Materials Data on CuBi(PO4)2 by Materials Project. United States. doi:10.17188/1290181.
The Materials Project. 2020. "Materials Data on CuBi(PO4)2 by Materials Project". United States. doi:10.17188/1290181. https://www.osti.gov/servlets/purl/1290181. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1290181,
title = {Materials Data on CuBi(PO4)2 by Materials Project},
author = {The Materials Project},
abstractNote = {CuBi(PO4)2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Cu1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.87–1.97 Å. Bi5+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with four PO4 tetrahedra and an edgeedge with one PO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.24–2.45 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 equivalent BiO6 octahedra. The corner-sharing octahedra tilt angles range from 40–59°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one BiO6 octahedra and an edgeedge with one BiO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Bi5+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu1+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Bi5+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Cu1+, 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 bent 120 degrees geometry to one Cu1+ and one P5+ atom.},
doi = {10.17188/1290181},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

Dataset:

Save / Share: