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Title: Materials Data on Cu5Si4(HO7)2 by Materials Project

Abstract

Cu5Si4(HO7)2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are three 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 (1.89 Å) and two longer (2.01 Å) Cu–O bond length. In the second Cu2+ site, Cu2+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of Cu–O bond distances ranging from 1.83–1.98 Å. In the third Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.93–1.97 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are seven inequivalent O2- sites. In the first O2- site,more » O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cu2+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to three Cu2+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Si4+ and one H1+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cu2+ and one Si4+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-709325
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; Cu5Si4(HO7)2; Cu-H-O-Si
OSTI Identifier:
1286576
DOI:
10.17188/1286576

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Cu5Si4(HO7)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1286576.
Persson, Kristin, & Project, Materials. Materials Data on Cu5Si4(HO7)2 by Materials Project. United States. doi:10.17188/1286576.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Cu5Si4(HO7)2 by Materials Project". United States. doi:10.17188/1286576. https://www.osti.gov/servlets/purl/1286576. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1286576,
title = {Materials Data on Cu5Si4(HO7)2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Cu5Si4(HO7)2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are three 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 (1.89 Å) and two longer (2.01 Å) Cu–O bond length. In the second Cu2+ site, Cu2+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of Cu–O bond distances ranging from 1.83–1.98 Å. In the third Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.93–1.97 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cu2+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to three Cu2+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Si4+ and one H1+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cu2+ and one Si4+ atom.},
doi = {10.17188/1286576},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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