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Title: Materials Data on CuSb2H12(O3F4)2 by Materials Project

Abstract

CuSb2H12(O3F4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cu2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.98–2.52 Å. Sb3+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Sb–F bond distances ranging from 1.96–2.65 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. 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. In the third H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.63 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one F1- atom. The H–O bond length is 0.99 Å. The H–F bond length is 1.68 Å. In the sixthmore » 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 three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cu2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cu2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Cu2+ and three H1+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to one Sb3+ and one H1+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Sb3+ atoms. In the third F1- site, F1- is bonded in a 1-coordinate geometry to one Sb3+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-553890
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; CuSb2H12(O3F4)2; Cu-F-H-O-Sb
OSTI Identifier:
1267624
DOI:
10.17188/1267624

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on CuSb2H12(O3F4)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1267624.
Persson, Kristin, & Project, Materials. Materials Data on CuSb2H12(O3F4)2 by Materials Project. United States. doi:10.17188/1267624.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on CuSb2H12(O3F4)2 by Materials Project". United States. doi:10.17188/1267624. https://www.osti.gov/servlets/purl/1267624. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1267624,
title = {Materials Data on CuSb2H12(O3F4)2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {CuSb2H12(O3F4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cu2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.98–2.52 Å. Sb3+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Sb–F bond distances ranging from 1.96–2.65 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. 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. In the third H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.63 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one F1- atom. The H–O bond length is 0.99 Å. The H–F bond length is 1.68 Å. In the sixth 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 three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cu2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cu2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Cu2+ and three H1+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to one Sb3+ and one H1+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Sb3+ atoms. In the third F1- site, F1- is bonded in a 1-coordinate geometry to one Sb3+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom.},
doi = {10.17188/1267624},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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