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Title: Materials Data on CuGeO3 by Materials Project

Abstract

CuGeO3 crystallizes in the orthorhombic Pbam space group. The structure is two-dimensional and consists of two CuGeO3 sheets oriented in the (0, 1, 0) direction. there are six inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.96 Å. In the second Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to four O2- atoms. All Cu–O bond lengths are 1.95 Å. In the third Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.95 Å. In the fourth Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.95 Å. In the fifth Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to four O2- atoms. All Cu–O bond lengths are 1.94 Å. In the sixth Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.95 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded tomore » four O2- atoms to form corner-sharing GeO4 tetrahedra. There is two shorter (1.77 Å) and two longer (1.80 Å) Ge–O bond length. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form corner-sharing GeO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.77–1.80 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Ge4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one Ge4+ atom. In the third O2- site, O2- is bonded in a water-like geometry to two Ge4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one Ge4+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Ge4+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one Ge4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one Ge4+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1202570
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; CuGeO3; Cu-Ge-O
OSTI Identifier:
1734211
DOI:
https://doi.org/10.17188/1734211

Citation Formats

The Materials Project. Materials Data on CuGeO3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1734211.
The Materials Project. Materials Data on CuGeO3 by Materials Project. United States. doi:https://doi.org/10.17188/1734211
The Materials Project. 2020. "Materials Data on CuGeO3 by Materials Project". United States. doi:https://doi.org/10.17188/1734211. https://www.osti.gov/servlets/purl/1734211. Pub date:Fri Jun 05 00:00:00 EDT 2020
@article{osti_1734211,
title = {Materials Data on CuGeO3 by Materials Project},
author = {The Materials Project},
abstractNote = {CuGeO3 crystallizes in the orthorhombic Pbam space group. The structure is two-dimensional and consists of two CuGeO3 sheets oriented in the (0, 1, 0) direction. there are six inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.96 Å. In the second Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to four O2- atoms. All Cu–O bond lengths are 1.95 Å. In the third Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.95 Å. In the fourth Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.95 Å. In the fifth Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to four O2- atoms. All Cu–O bond lengths are 1.94 Å. In the sixth Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.95 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form corner-sharing GeO4 tetrahedra. There is two shorter (1.77 Å) and two longer (1.80 Å) Ge–O bond length. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form corner-sharing GeO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.77–1.80 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Ge4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one Ge4+ atom. In the third O2- site, O2- is bonded in a water-like geometry to two Ge4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one Ge4+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Ge4+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one Ge4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one Ge4+ atom.},
doi = {10.17188/1734211},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}