skip to main content
DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on K2Cu3(AsO3)4 by Materials Project

Abstract

K2Cu3(As2O6)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.83–3.13 Å. There are two inequivalent Cu+1.33+ sites. In the first Cu+1.33+ site, Cu+1.33+ is bonded to five O2- atoms to form CuO5 square pyramids 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 1.96–2.44 Å. In the second Cu+1.33+ site, Cu+1.33+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with two equivalent AsO4 tetrahedra and edges with two equivalent CuO5 square pyramids. There are four shorter (1.98 Å) and two longer (2.64 Å) Cu–O bond lengths. There are two inequivalent As+4.50+ sites. In the first As+4.50+ site, As+4.50+ is bonded to four O2- atoms to form AsO4 tetrahedra that share a cornercorner with one CuO6 octahedra and corners with three equivalent CuO5 square pyramids. The corner-sharing octahedral tilt angles are 53°. There are a spread of As–O bond distances ranging from 1.69–1.80 Å. In the second As+4.50+ site, As+4.50+ is bonded in a distortedmore » trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.81 Å) and one longer (1.86 Å) As–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to three equivalent K1+, one Cu+1.33+, and one As+4.50+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Cu+1.33+ and one As+4.50+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu+1.33+ and two As+4.50+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent K1+, one Cu+1.33+, and one As+4.50+ atom.« less

Publication Date:
Other Number(s):
mp-558193
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; K2Cu3(AsO3)4; As-Cu-K-O
OSTI Identifier:
1270213
DOI:
10.17188/1270213

Citation Formats

The Materials Project. Materials Data on K2Cu3(AsO3)4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1270213.
The Materials Project. Materials Data on K2Cu3(AsO3)4 by Materials Project. United States. doi:10.17188/1270213.
The Materials Project. 2020. "Materials Data on K2Cu3(AsO3)4 by Materials Project". United States. doi:10.17188/1270213. https://www.osti.gov/servlets/purl/1270213. Pub date:Fri Jul 17 00:00:00 EDT 2020
@article{osti_1270213,
title = {Materials Data on K2Cu3(AsO3)4 by Materials Project},
author = {The Materials Project},
abstractNote = {K2Cu3(As2O6)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.83–3.13 Å. There are two inequivalent Cu+1.33+ sites. In the first Cu+1.33+ site, Cu+1.33+ is bonded to five O2- atoms to form CuO5 square pyramids 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 1.96–2.44 Å. In the second Cu+1.33+ site, Cu+1.33+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with two equivalent AsO4 tetrahedra and edges with two equivalent CuO5 square pyramids. There are four shorter (1.98 Å) and two longer (2.64 Å) Cu–O bond lengths. There are two inequivalent As+4.50+ sites. In the first As+4.50+ site, As+4.50+ is bonded to four O2- atoms to form AsO4 tetrahedra that share a cornercorner with one CuO6 octahedra and corners with three equivalent CuO5 square pyramids. The corner-sharing octahedral tilt angles are 53°. There are a spread of As–O bond distances ranging from 1.69–1.80 Å. In the second As+4.50+ site, As+4.50+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.81 Å) and one longer (1.86 Å) As–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to three equivalent K1+, one Cu+1.33+, and one As+4.50+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Cu+1.33+ and one As+4.50+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu+1.33+ and two As+4.50+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent K1+, one Cu+1.33+, and one As+4.50+ atom.},
doi = {10.17188/1270213},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

Dataset:

Save / Share: