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Title: Materials Data on CaCuSiH2O5 by Materials Project

Abstract

CaCuSiH2O5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.51 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.93 Å) and two longer (2.00 Å) Cu–O bond length. In the second Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.96 Å) and two longer (1.98 Å) Cu–O bond length. Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.64–1.68 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.57 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded inmore » a 4-coordinate geometry to two equivalent Ca2+, one Si4+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Cu2+, and one Si4+ atom. In the third O2- site, O2- is bonded to one Ca2+, two Cu2+, and one Si4+ atom to form distorted corner-sharing OCaCu2Si trigonal pyramids. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Cu2+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Ca2+ and two H1+ atoms.« less

Publication Date:
Other Number(s):
mp-703515
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; CaCuSiH2O5; Ca-Cu-H-O-Si
OSTI Identifier:
1285636
DOI:
https://doi.org/10.17188/1285636

Citation Formats

The Materials Project. Materials Data on CaCuSiH2O5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1285636.
The Materials Project. Materials Data on CaCuSiH2O5 by Materials Project. United States. doi:https://doi.org/10.17188/1285636
The Materials Project. 2020. "Materials Data on CaCuSiH2O5 by Materials Project". United States. doi:https://doi.org/10.17188/1285636. https://www.osti.gov/servlets/purl/1285636. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1285636,
title = {Materials Data on CaCuSiH2O5 by Materials Project},
author = {The Materials Project},
abstractNote = {CaCuSiH2O5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.51 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.93 Å) and two longer (2.00 Å) Cu–O bond length. In the second Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.96 Å) and two longer (1.98 Å) Cu–O bond length. Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.64–1.68 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.57 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one Si4+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Cu2+, and one Si4+ atom. In the third O2- site, O2- is bonded to one Ca2+, two Cu2+, and one Si4+ atom to form distorted corner-sharing OCaCu2Si trigonal pyramids. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Cu2+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Ca2+ and two H1+ atoms.},
doi = {10.17188/1285636},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}