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

Title: Materials Data on CuSiO3 by Materials Project

Abstract

CuSiO3 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two CuSiO3 clusters. there are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.45 Å) Cu–O bond length. In the second Cu2+ site, Cu2+ is bonded in a distorted linear geometry to two O2- atoms. There are one shorter (2.31 Å) and one longer (2.35 Å) Cu–O bond lengths. In the third Cu2+ site, Cu2+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Cu–O bond distances ranging from 1.12–1.93 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a distorted bent 120 degrees geometry to two O2- atoms. There is one shorter (1.49 Å) and one longer (1.55 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded in a distorted bent 120 degrees geometry to two O2- atoms. There is one shorter (1.61 Å) and one longer (1.80 Å) Si–O bond length. In the third Si4+ site, Si4+ is bonded in a 2-coordinate geometry to twomore » O2- atoms. There is one shorter (0.95 Å) and one longer (1.69 Å) Si–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Cu2+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Cu2+ and one O2- atom. The O–O bond length is 1.80 Å. In the third O2- site, O2- is bonded in a single-bond geometry to one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Cu2+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Si4+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Cu2+ atoms. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Cu2+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Cu2+ and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one O2- atom.« less

Publication Date:
Other Number(s):
mp-556982
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; CuSiO3; Cu-O-Si
OSTI Identifier:
1269636
DOI:
10.17188/1269636

Citation Formats

The Materials Project. Materials Data on CuSiO3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1269636.
The Materials Project. Materials Data on CuSiO3 by Materials Project. United States. doi:10.17188/1269636.
The Materials Project. 2020. "Materials Data on CuSiO3 by Materials Project". United States. doi:10.17188/1269636. https://www.osti.gov/servlets/purl/1269636. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1269636,
title = {Materials Data on CuSiO3 by Materials Project},
author = {The Materials Project},
abstractNote = {CuSiO3 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two CuSiO3 clusters. there are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.45 Å) Cu–O bond length. In the second Cu2+ site, Cu2+ is bonded in a distorted linear geometry to two O2- atoms. There are one shorter (2.31 Å) and one longer (2.35 Å) Cu–O bond lengths. In the third Cu2+ site, Cu2+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Cu–O bond distances ranging from 1.12–1.93 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a distorted bent 120 degrees geometry to two O2- atoms. There is one shorter (1.49 Å) and one longer (1.55 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded in a distorted bent 120 degrees geometry to two O2- atoms. There is one shorter (1.61 Å) and one longer (1.80 Å) Si–O bond length. In the third Si4+ site, Si4+ is bonded in a 2-coordinate geometry to two O2- atoms. There is one shorter (0.95 Å) and one longer (1.69 Å) Si–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Cu2+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Cu2+ and one O2- atom. The O–O bond length is 1.80 Å. In the third O2- site, O2- is bonded in a single-bond geometry to one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Cu2+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Si4+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Cu2+ atoms. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Cu2+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Cu2+ and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one O2- atom.},
doi = {10.17188/1269636},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

Dataset:

Save / Share: