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Title: Materials Data on KCu3(AsO5)2 by Materials Project

Abstract

KCu3(AsO5)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.75–3.25 Å. There are two inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with four equivalent AsO4 tetrahedra and edges with four equivalent CuO6 octahedra. There are two shorter (1.88 Å) and four longer (2.19 Å) Cu–O bond lengths. In the second Cu3+ site, Cu3+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four equivalent AsO4 tetrahedra and edges with four CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.84–2.47 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with six CuO6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of As–O bond distances ranging from 1.69–1.78 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, two equivalent Cu3+, and one As5+ atom. In the second O2- site,more » O2- is bonded in a single-bond geometry to two equivalent K1+ and one As5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one K1+, two Cu3+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Cu3+ atoms.« less

Publication Date:
Other Number(s):
mp-1180871
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; KCu3(AsO5)2; As-Cu-K-O
OSTI Identifier:
1651706
DOI:
https://doi.org/10.17188/1651706

Citation Formats

The Materials Project. Materials Data on KCu3(AsO5)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1651706.
The Materials Project. Materials Data on KCu3(AsO5)2 by Materials Project. United States. doi:https://doi.org/10.17188/1651706
The Materials Project. 2020. "Materials Data on KCu3(AsO5)2 by Materials Project". United States. doi:https://doi.org/10.17188/1651706. https://www.osti.gov/servlets/purl/1651706. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1651706,
title = {Materials Data on KCu3(AsO5)2 by Materials Project},
author = {The Materials Project},
abstractNote = {KCu3(AsO5)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.75–3.25 Å. There are two inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with four equivalent AsO4 tetrahedra and edges with four equivalent CuO6 octahedra. There are two shorter (1.88 Å) and four longer (2.19 Å) Cu–O bond lengths. In the second Cu3+ site, Cu3+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four equivalent AsO4 tetrahedra and edges with four CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.84–2.47 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with six CuO6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of As–O bond distances ranging from 1.69–1.78 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, two equivalent Cu3+, and one As5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to two equivalent K1+ and one As5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one K1+, two Cu3+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Cu3+ atoms.},
doi = {10.17188/1651706},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}