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Title: Materials Data on NaCu4(AsO4)3 by Materials Project

Abstract

NaCu4(AsO4)3 is Esseneite-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Na1+ is bonded to eight O2- atoms to form distorted NaO8 hexagonal bipyramids that share corners with two equivalent AsO4 tetrahedra, edges with two equivalent NaO8 hexagonal bipyramids, edges with four equivalent CuO6 octahedra, and edges with three AsO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.51–2.80 Å. There are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to four O2- atoms. There is two shorter (1.91 Å) and two longer (1.93 Å) Cu–O bond length. In the second Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with six AsO4 tetrahedra, edges with two equivalent NaO8 hexagonal bipyramids, and an edgeedge with one CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.94–2.57 Å. In the third Cu2+ site, Cu2+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.97–2.60 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to fourmore » O2- atoms to form AsO4 tetrahedra that share a cornercorner with one NaO8 hexagonal bipyramid, corners with four equivalent CuO6 octahedra, and an edgeedge with one NaO8 hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 44–58°. There are a spread of As–O bond distances ranging from 1.72–1.76 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four equivalent CuO6 octahedra and an edgeedge with one NaO8 hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 58–61°. There is two shorter (1.71 Å) and two longer (1.79 Å) As–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Na1+, one Cu2+, and one As5+ atom to form distorted ONa2CuAs trigonal pyramids that share corners with six ONa2CuAs trigonal pyramids and edges with three ONaCu2As trigonal pyramids. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one As5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Cu2+ and one As5+ atom. In the fifth O2- site, O2- is bonded to one Na1+, two Cu2+, and one As5+ atom to form a mixture of distorted edge and corner-sharing ONaCu2As trigonal pyramids. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+, two Cu2+, and one As5+ atom.« less

Publication Date:
Other Number(s):
mp-542185
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; NaCu4(AsO4)3; As-Cu-Na-O
OSTI Identifier:
1266450
DOI:
https://doi.org/10.17188/1266450

Citation Formats

The Materials Project. Materials Data on NaCu4(AsO4)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1266450.
The Materials Project. Materials Data on NaCu4(AsO4)3 by Materials Project. United States. doi:https://doi.org/10.17188/1266450
The Materials Project. 2020. "Materials Data on NaCu4(AsO4)3 by Materials Project". United States. doi:https://doi.org/10.17188/1266450. https://www.osti.gov/servlets/purl/1266450. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1266450,
title = {Materials Data on NaCu4(AsO4)3 by Materials Project},
author = {The Materials Project},
abstractNote = {NaCu4(AsO4)3 is Esseneite-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Na1+ is bonded to eight O2- atoms to form distorted NaO8 hexagonal bipyramids that share corners with two equivalent AsO4 tetrahedra, edges with two equivalent NaO8 hexagonal bipyramids, edges with four equivalent CuO6 octahedra, and edges with three AsO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.51–2.80 Å. There are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to four O2- atoms. There is two shorter (1.91 Å) and two longer (1.93 Å) Cu–O bond length. In the second Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with six AsO4 tetrahedra, edges with two equivalent NaO8 hexagonal bipyramids, and an edgeedge with one CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.94–2.57 Å. In the third Cu2+ site, Cu2+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.97–2.60 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share a cornercorner with one NaO8 hexagonal bipyramid, corners with four equivalent CuO6 octahedra, and an edgeedge with one NaO8 hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 44–58°. There are a spread of As–O bond distances ranging from 1.72–1.76 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four equivalent CuO6 octahedra and an edgeedge with one NaO8 hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 58–61°. There is two shorter (1.71 Å) and two longer (1.79 Å) As–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Na1+, one Cu2+, and one As5+ atom to form distorted ONa2CuAs trigonal pyramids that share corners with six ONa2CuAs trigonal pyramids and edges with three ONaCu2As trigonal pyramids. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one As5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Cu2+ and one As5+ atom. In the fifth O2- site, O2- is bonded to one Na1+, two Cu2+, and one As5+ atom to form a mixture of distorted edge and corner-sharing ONaCu2As trigonal pyramids. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+, two Cu2+, and one As5+ atom.},
doi = {10.17188/1266450},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}