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Title: Materials Data on MgCu2AsO7 by Materials Project

Abstract

MgCu2AsO7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Mg is bonded to six O atoms to form MgO6 octahedra that share corners with three equivalent AsO4 tetrahedra and edges with four CuO5 square pyramids. There are a spread of Mg–O bond distances ranging from 2.06–2.18 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to five O atoms to form distorted CuO5 square pyramids that share a cornercorner with one CuO5 square pyramid, corners with three equivalent AsO4 tetrahedra, edges with two equivalent MgO6 octahedra, and an edgeedge with one CuO5 square pyramid. There are a spread of Cu–O bond distances ranging from 1.85–2.47 Å. In the second Cu site, Cu is bonded to five O atoms to form distorted CuO5 square pyramids that share a cornercorner with one CuO5 square pyramid, corners with two equivalent AsO4 tetrahedra, edges with two equivalent MgO6 octahedra, and an edgeedge with one CuO5 square pyramid. There are a spread of Cu–O bond distances ranging from 1.82–2.43 Å. As is bonded to four O atoms to form AsO4 tetrahedra that share corners with three equivalent MgO6 octahedra and corners with five CuO5 square pyramids.more » The corner-sharing octahedra tilt angles range from 45–46°. There are a spread of As–O bond distances ranging from 1.68–1.75 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to two Cu and one As atom. In the second O site, O is bonded in a 3-coordinate geometry to one Mg, one Cu, and one As atom. In the third O site, O is bonded in a trigonal non-coplanar geometry to one Mg and two Cu atoms. In the fourth O site, O is bonded in a distorted trigonal planar geometry to one Mg, one Cu, and one As atom. In the fifth O site, O is bonded in a trigonal non-coplanar geometry to one Mg and two Cu atoms. In the sixth O site, O is bonded in a water-like geometry to one Mg and one Cu atom. In the seventh O site, O is bonded in a distorted trigonal planar geometry to one Mg, one Cu, and one As atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1095367
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; MgCu2AsO7; As-Cu-Mg-O
OSTI Identifier:
1666597
DOI:
https://doi.org/10.17188/1666597

Citation Formats

The Materials Project. Materials Data on MgCu2AsO7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1666597.
The Materials Project. Materials Data on MgCu2AsO7 by Materials Project. United States. doi:https://doi.org/10.17188/1666597
The Materials Project. 2020. "Materials Data on MgCu2AsO7 by Materials Project". United States. doi:https://doi.org/10.17188/1666597. https://www.osti.gov/servlets/purl/1666597. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1666597,
title = {Materials Data on MgCu2AsO7 by Materials Project},
author = {The Materials Project},
abstractNote = {MgCu2AsO7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Mg is bonded to six O atoms to form MgO6 octahedra that share corners with three equivalent AsO4 tetrahedra and edges with four CuO5 square pyramids. There are a spread of Mg–O bond distances ranging from 2.06–2.18 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to five O atoms to form distorted CuO5 square pyramids that share a cornercorner with one CuO5 square pyramid, corners with three equivalent AsO4 tetrahedra, edges with two equivalent MgO6 octahedra, and an edgeedge with one CuO5 square pyramid. There are a spread of Cu–O bond distances ranging from 1.85–2.47 Å. In the second Cu site, Cu is bonded to five O atoms to form distorted CuO5 square pyramids that share a cornercorner with one CuO5 square pyramid, corners with two equivalent AsO4 tetrahedra, edges with two equivalent MgO6 octahedra, and an edgeedge with one CuO5 square pyramid. There are a spread of Cu–O bond distances ranging from 1.82–2.43 Å. As is bonded to four O atoms to form AsO4 tetrahedra that share corners with three equivalent MgO6 octahedra and corners with five CuO5 square pyramids. The corner-sharing octahedra tilt angles range from 45–46°. There are a spread of As–O bond distances ranging from 1.68–1.75 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to two Cu and one As atom. In the second O site, O is bonded in a 3-coordinate geometry to one Mg, one Cu, and one As atom. In the third O site, O is bonded in a trigonal non-coplanar geometry to one Mg and two Cu atoms. In the fourth O site, O is bonded in a distorted trigonal planar geometry to one Mg, one Cu, and one As atom. In the fifth O site, O is bonded in a trigonal non-coplanar geometry to one Mg and two Cu atoms. In the sixth O site, O is bonded in a water-like geometry to one Mg and one Cu atom. In the seventh O site, O is bonded in a distorted trigonal planar geometry to one Mg, one Cu, and one As atom.},
doi = {10.17188/1666597},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}