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Title: Materials Data on Fe2CuAs2(HO5)2 by Materials Project

Abstract

Fe2CuAs2(HO5)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent AsO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with two equivalent CuO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.94–2.35 Å. Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four equivalent AsO4 tetrahedra and edges with four equivalent FeO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.92–2.46 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent CuO6 octahedra and corners with four equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 36–59°. There are a spread of As–O bond distances ranging from 1.68–1.81 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Fe3+, one Cu2+, and one As5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to onemore » Fe3+, one As5+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Fe3+, one Cu2+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two equivalent Fe3+ and one Cu2+ atom.« less

Publication Date:
Other Number(s):
mp-644028
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; Fe2CuAs2(HO5)2; As-Cu-Fe-H-O
OSTI Identifier:
1280393
DOI:
10.17188/1280393

Citation Formats

The Materials Project. Materials Data on Fe2CuAs2(HO5)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1280393.
The Materials Project. Materials Data on Fe2CuAs2(HO5)2 by Materials Project. United States. doi:10.17188/1280393.
The Materials Project. 2020. "Materials Data on Fe2CuAs2(HO5)2 by Materials Project". United States. doi:10.17188/1280393. https://www.osti.gov/servlets/purl/1280393. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1280393,
title = {Materials Data on Fe2CuAs2(HO5)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Fe2CuAs2(HO5)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent AsO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with two equivalent CuO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.94–2.35 Å. Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four equivalent AsO4 tetrahedra and edges with four equivalent FeO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.92–2.46 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent CuO6 octahedra and corners with four equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 36–59°. There are a spread of As–O bond distances ranging from 1.68–1.81 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Fe3+, one Cu2+, and one As5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Fe3+, one As5+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Fe3+, one Cu2+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two equivalent Fe3+ and one Cu2+ atom.},
doi = {10.17188/1280393},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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