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Title: Materials Data on CuSi(O2F3)2 by Materials Project

Abstract

CuSi(O2F3)2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two CuSi(O2F3)2 ribbons oriented in the (1, 0, 1) direction. Cu is bonded to four O and two equivalent F atoms to form CuO4F2 octahedra that share corners with two equivalent SiF6 octahedra. The corner-sharing octahedral tilt angles are 27°. There is two shorter (1.79 Å) and two longer (1.80 Å) Cu–O bond length. Both Cu–F bond lengths are 2.38 Å. Si is bonded to six F atoms to form SiF6 octahedra that share corners with two equivalent CuO4F2 octahedra. The corner-sharing octahedral tilt angles are 27°. There are a spread of Si–F bond distances ranging from 1.70–1.74 Å. There are two inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cu atom. In the second O site, O is bonded in a single-bond geometry to one Cu atom. There are three inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Si atom. In the second F site, F is bonded in a single-bond geometry to one Si atom. In the third F site, F is bonded in amore » distorted bent 150 degrees geometry to one Cu and one Si atom.« less

Publication Date:
Other Number(s):
mp-1181491
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; CuSi(O2F3)2; Cu-F-O-Si
OSTI Identifier:
1667043
DOI:
https://doi.org/10.17188/1667043

Citation Formats

The Materials Project. Materials Data on CuSi(O2F3)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1667043.
The Materials Project. Materials Data on CuSi(O2F3)2 by Materials Project. United States. doi:https://doi.org/10.17188/1667043
The Materials Project. 2020. "Materials Data on CuSi(O2F3)2 by Materials Project". United States. doi:https://doi.org/10.17188/1667043. https://www.osti.gov/servlets/purl/1667043. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1667043,
title = {Materials Data on CuSi(O2F3)2 by Materials Project},
author = {The Materials Project},
abstractNote = {CuSi(O2F3)2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two CuSi(O2F3)2 ribbons oriented in the (1, 0, 1) direction. Cu is bonded to four O and two equivalent F atoms to form CuO4F2 octahedra that share corners with two equivalent SiF6 octahedra. The corner-sharing octahedral tilt angles are 27°. There is two shorter (1.79 Å) and two longer (1.80 Å) Cu–O bond length. Both Cu–F bond lengths are 2.38 Å. Si is bonded to six F atoms to form SiF6 octahedra that share corners with two equivalent CuO4F2 octahedra. The corner-sharing octahedral tilt angles are 27°. There are a spread of Si–F bond distances ranging from 1.70–1.74 Å. There are two inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cu atom. In the second O site, O is bonded in a single-bond geometry to one Cu atom. There are three inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Si atom. In the second F site, F is bonded in a single-bond geometry to one Si atom. In the third F site, F is bonded in a distorted bent 150 degrees geometry to one Cu and one Si atom.},
doi = {10.17188/1667043},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}