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Title: Materials Data on Na5Cu3As4HO16 by Materials Project

Abstract

Na5Cu3As4HO16 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 2-coordinate geometry to two equivalent O2- atoms. There are one shorter (2.12 Å) and one longer (2.39 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded in a 2-coordinate geometry to one Cu2+ and four O2- atoms. The Na–Cu bond length is 2.22 Å. There are a spread of Na–O bond distances ranging from 2.24–2.89 Å. In the third Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.26 Å) and two longer (2.66 Å) Na–O bond lengths. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Cu–O bond distances ranging from 1.68–2.45 Å. In the second Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to two equivalent Na1+ and four O2- atoms. There is two shorter (1.68 Å) and two longer (1.96 Å) Cu–O bond length. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded inmore » a distorted water-like geometry to two O2- atoms. There is one shorter (1.54 Å) and one longer (1.73 Å) As–O bond length. In the second As5+ site, As5+ is bonded in a 4-coordinate geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.72–1.86 Å. H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 0.96 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+ and one As5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Cu2+, and one As5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Cu2+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Cu2+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Cu2+ and one As5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one As5+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Na1+ and one Cu2+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one H1+ atom.« less

Publication Date:
Other Number(s):
mp-1210224
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; Na5Cu3As4HO16; As-Cu-H-Na-O
OSTI Identifier:
1725081
DOI:
https://doi.org/10.17188/1725081

Citation Formats

The Materials Project. Materials Data on Na5Cu3As4HO16 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1725081.
The Materials Project. Materials Data on Na5Cu3As4HO16 by Materials Project. United States. doi:https://doi.org/10.17188/1725081
The Materials Project. 2019. "Materials Data on Na5Cu3As4HO16 by Materials Project". United States. doi:https://doi.org/10.17188/1725081. https://www.osti.gov/servlets/purl/1725081. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1725081,
title = {Materials Data on Na5Cu3As4HO16 by Materials Project},
author = {The Materials Project},
abstractNote = {Na5Cu3As4HO16 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 2-coordinate geometry to two equivalent O2- atoms. There are one shorter (2.12 Å) and one longer (2.39 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded in a 2-coordinate geometry to one Cu2+ and four O2- atoms. The Na–Cu bond length is 2.22 Å. There are a spread of Na–O bond distances ranging from 2.24–2.89 Å. In the third Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.26 Å) and two longer (2.66 Å) Na–O bond lengths. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Cu–O bond distances ranging from 1.68–2.45 Å. In the second Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to two equivalent Na1+ and four O2- atoms. There is two shorter (1.68 Å) and two longer (1.96 Å) Cu–O bond length. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded in a distorted water-like geometry to two O2- atoms. There is one shorter (1.54 Å) and one longer (1.73 Å) As–O bond length. In the second As5+ site, As5+ is bonded in a 4-coordinate geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.72–1.86 Å. H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 0.96 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+ and one As5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Cu2+, and one As5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Cu2+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Cu2+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Cu2+ and one As5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one As5+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Na1+ and one Cu2+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one H1+ atom.},
doi = {10.17188/1725081},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}