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Title: Materials Data on CuAs2H3OF13 by Materials Project

Abstract

CuAs2H3OF13 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of two CuAs2H3OF13 ribbons oriented in the (1, 0, 0) direction. Cu2+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with two equivalent CuF6 octahedra and corners with four AsF6 octahedra. The corner-sharing octahedra tilt angles range from 42–44°. There are a spread of Cu–F bond distances ranging from 1.88–2.38 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to six F1- atoms to form AsF6 octahedra that share corners with two equivalent CuF6 octahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of As–F bond distances ranging from 1.74–1.80 Å. In the second As5+ site, As5+ is bonded to six F1- atoms to form AsF6 octahedra that share corners with two equivalent CuF6 octahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of As–F bond distances ranging from 1.74–1.84 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to one O2- and one F1- atom. The H–O bond length is 1.02 Å. The H–F bond length ismore » 1.53 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. There are nine inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Cu2+ and one As5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Cu2+ atoms. In the fifth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the eighth F1- site, F1- is bonded in a bent 150 degrees geometry to one As5+ and one H1+ atom. In the ninth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Cu2+ and one As5+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1202966
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; CuAs2H3OF13; As-Cu-F-H-O
OSTI Identifier:
1651670
DOI:
https://doi.org/10.17188/1651670

Citation Formats

The Materials Project. Materials Data on CuAs2H3OF13 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1651670.
The Materials Project. Materials Data on CuAs2H3OF13 by Materials Project. United States. doi:https://doi.org/10.17188/1651670
The Materials Project. 2019. "Materials Data on CuAs2H3OF13 by Materials Project". United States. doi:https://doi.org/10.17188/1651670. https://www.osti.gov/servlets/purl/1651670. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1651670,
title = {Materials Data on CuAs2H3OF13 by Materials Project},
author = {The Materials Project},
abstractNote = {CuAs2H3OF13 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of two CuAs2H3OF13 ribbons oriented in the (1, 0, 0) direction. Cu2+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with two equivalent CuF6 octahedra and corners with four AsF6 octahedra. The corner-sharing octahedra tilt angles range from 42–44°. There are a spread of Cu–F bond distances ranging from 1.88–2.38 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to six F1- atoms to form AsF6 octahedra that share corners with two equivalent CuF6 octahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of As–F bond distances ranging from 1.74–1.80 Å. In the second As5+ site, As5+ is bonded to six F1- atoms to form AsF6 octahedra that share corners with two equivalent CuF6 octahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of As–F bond distances ranging from 1.74–1.84 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to one O2- and one F1- atom. The H–O bond length is 1.02 Å. The H–F bond length is 1.53 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. There are nine inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Cu2+ and one As5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Cu2+ atoms. In the fifth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the eighth F1- site, F1- is bonded in a bent 150 degrees geometry to one As5+ and one H1+ atom. In the ninth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Cu2+ and one As5+ atom.},
doi = {10.17188/1651670},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}