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Title: Materials Data on CuBi2(SeO3)4 by Materials Project

Abstract

CuBi2(SeO3)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.97 Å) and two longer (1.98 Å) Cu–O bond length. Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.28–2.72 Å. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.77 Å. In the second Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.71–1.77 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Bi3+ and one Se4+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Bi3+ and one Se4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Bi3+ and one Se4+ atom. In the fourth O2- site, O2- ismore » bonded in a 1-coordinate geometry to one Bi3+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one Se4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+, one Bi3+, and one Se4+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-556635
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; CuBi2(SeO3)4; Bi-Cu-O-Se
OSTI Identifier:
1269455
DOI:
https://doi.org/10.17188/1269455

Citation Formats

The Materials Project. Materials Data on CuBi2(SeO3)4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1269455.
The Materials Project. Materials Data on CuBi2(SeO3)4 by Materials Project. United States. doi:https://doi.org/10.17188/1269455
The Materials Project. 2020. "Materials Data on CuBi2(SeO3)4 by Materials Project". United States. doi:https://doi.org/10.17188/1269455. https://www.osti.gov/servlets/purl/1269455. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1269455,
title = {Materials Data on CuBi2(SeO3)4 by Materials Project},
author = {The Materials Project},
abstractNote = {CuBi2(SeO3)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.97 Å) and two longer (1.98 Å) Cu–O bond length. Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.28–2.72 Å. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.77 Å. In the second Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.71–1.77 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Bi3+ and one Se4+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Bi3+ and one Se4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Bi3+ and one Se4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Bi3+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one Se4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+, one Bi3+, and one Se4+ atom.},
doi = {10.17188/1269455},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}