U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Fe2Cu(AsO7)2 by Materials Project
Abstract
Fe2Cu(AsO7)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent AsO4 tetrahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Fe–O bond distances ranging from 1.84–2.13 Å. Cu is bonded in a 4-coordinate geometry to four O atoms. There are two shorter (1.82 Å) and two longer (2.32 Å) Cu–O bond lengths. As is bonded to four O atoms to form AsO4 tetrahedra that share corners with four equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 54–64°. There are a spread of As–O bond distances ranging from 1.72–1.75 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Cu and one O atom. The O–O bond length is 1.23 Å. In the second O site, O is bonded in a trigonal planar geometry to two equivalent Fe and one As atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Fe andmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1181853
- 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; Fe2Cu(AsO7)2; As-Cu-Fe-O
- OSTI Identifier:
- 1731907
- DOI:
- https://doi.org/10.17188/1731907
Citation Formats
The Materials Project. Materials Data on Fe2Cu(AsO7)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1731907.
The Materials Project. Materials Data on Fe2Cu(AsO7)2 by Materials Project. United States. doi:https://doi.org/10.17188/1731907
The Materials Project. 2020.
"Materials Data on Fe2Cu(AsO7)2 by Materials Project". United States. doi:https://doi.org/10.17188/1731907. https://www.osti.gov/servlets/purl/1731907. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1731907,
title = {Materials Data on Fe2Cu(AsO7)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Fe2Cu(AsO7)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent AsO4 tetrahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Fe–O bond distances ranging from 1.84–2.13 Å. Cu is bonded in a 4-coordinate geometry to four O atoms. There are two shorter (1.82 Å) and two longer (2.32 Å) Cu–O bond lengths. As is bonded to four O atoms to form AsO4 tetrahedra that share corners with four equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 54–64°. There are a spread of As–O bond distances ranging from 1.72–1.75 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Cu and one O atom. The O–O bond length is 1.23 Å. In the second O site, O is bonded in a trigonal planar geometry to two equivalent Fe and one As atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Fe and one As atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Cu and one As atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Fe and one As atom. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent Fe atoms. In the seventh O site, O is bonded in a distorted single-bond geometry to one O atom.},
doi = {10.17188/1731907},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}