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Title: Materials Data on Cu5As2(HO3)4 by Materials Project

Abstract

Cu5As2(HO3)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.96–2.78 Å. In the second Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with three equivalent AsO4 tetrahedra and an edgeedge with one CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.93–2.56 Å. In the third Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to four O2- atoms. There is two shorter (1.94 Å) and two longer (2.03 Å) Cu–O bond length. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 9–67°. There are a spread of As–O bond distances ranging from 1.69–1.76 Å. There are two 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 amore » single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Cu2+ and one As5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Cu2+ and one H1+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Cu2+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Cu2+ and one As5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Cu2+ and one H1+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1213314
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; Cu5As2(HO3)4; As-Cu-H-O
OSTI Identifier:
1652771
DOI:
https://doi.org/10.17188/1652771

Citation Formats

The Materials Project. Materials Data on Cu5As2(HO3)4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1652771.
The Materials Project. Materials Data on Cu5As2(HO3)4 by Materials Project. United States. doi:https://doi.org/10.17188/1652771
The Materials Project. 2020. "Materials Data on Cu5As2(HO3)4 by Materials Project". United States. doi:https://doi.org/10.17188/1652771. https://www.osti.gov/servlets/purl/1652771. Pub date:Thu Jun 04 00:00:00 EDT 2020
@article{osti_1652771,
title = {Materials Data on Cu5As2(HO3)4 by Materials Project},
author = {The Materials Project},
abstractNote = {Cu5As2(HO3)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.96–2.78 Å. In the second Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with three equivalent AsO4 tetrahedra and an edgeedge with one CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.93–2.56 Å. In the third Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to four O2- atoms. There is two shorter (1.94 Å) and two longer (2.03 Å) Cu–O bond length. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 9–67°. There are a spread of As–O bond distances ranging from 1.69–1.76 Å. There are two 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. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Cu2+ and one As5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Cu2+ and one H1+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Cu2+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Cu2+ and one As5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Cu2+ and one H1+ atom.},
doi = {10.17188/1652771},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}