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Title: Materials Data on Na4Cu(AsO4)2 by Materials Project

Abstract

Na4Cu(AsO4)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 pentagonal pyramids that share corners with two equivalent NaO6 pentagonal pyramids, corners with four equivalent AsO4 tetrahedra, edges with two equivalent NaO6 pentagonal pyramids, and an edgeedge with one AsO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.28–2.72 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.40–2.81 Å. Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.97 Å) and two longer (1.98 Å) Cu–O bond length. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four equivalent NaO6 pentagonal pyramids and an edgeedge with one NaO6 pentagonal pyramid. There are a spread of As–O bond distances ranging from 1.71–1.75 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one As5+ atom. In the second O2-more » site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Cu2+, and one As5+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one As5+ atom. In the fourth O2- site, O2- is bonded to two Na1+, one Cu2+, and one As5+ atom to form distorted corner-sharing ONa2CuAs tetrahedra.« less

Publication Date:
Other Number(s):
mp-555821
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; Na4Cu(AsO4)2; As-Cu-Na-O
OSTI Identifier:
1269005
DOI:
10.17188/1269005

Citation Formats

The Materials Project. Materials Data on Na4Cu(AsO4)2 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1269005.
The Materials Project. Materials Data on Na4Cu(AsO4)2 by Materials Project. United States. doi:10.17188/1269005.
The Materials Project. 2017. "Materials Data on Na4Cu(AsO4)2 by Materials Project". United States. doi:10.17188/1269005. https://www.osti.gov/servlets/purl/1269005. Pub date:Fri Jul 21 00:00:00 EDT 2017
@article{osti_1269005,
title = {Materials Data on Na4Cu(AsO4)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Na4Cu(AsO4)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 pentagonal pyramids that share corners with two equivalent NaO6 pentagonal pyramids, corners with four equivalent AsO4 tetrahedra, edges with two equivalent NaO6 pentagonal pyramids, and an edgeedge with one AsO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.28–2.72 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.40–2.81 Å. Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.97 Å) and two longer (1.98 Å) Cu–O bond length. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four equivalent NaO6 pentagonal pyramids and an edgeedge with one NaO6 pentagonal pyramid. There are a spread of As–O bond distances ranging from 1.71–1.75 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one As5+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Cu2+, and one As5+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one As5+ atom. In the fourth O2- site, O2- is bonded to two Na1+, one Cu2+, and one As5+ atom to form distorted corner-sharing ONa2CuAs tetrahedra.},
doi = {10.17188/1269005},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {7}
}

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