U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on FeCu2As3O11 by Materials Project
Abstract
FeCu2As3O11 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent CuO5 square pyramids and corners with two equivalent AsO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.01–2.03 Å. Cu2+ is bonded to five O2- atoms to form CuO5 square pyramids that share corners with two equivalent FeO6 octahedra, corners with two equivalent AsO4 tetrahedra, and an edgeedge with one CuO5 square pyramid. The corner-sharing octahedra tilt angles range from 46–50°. There are a spread of Cu–O bond distances ranging from 1.92–2.34 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.70–1.83 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent FeO6 octahedra and corners with four equivalent CuO5 square pyramids. The corner-sharing octahedral tilt angles are 54°. There are a spread of As–O bond distances ranging from 1.70–1.74 Å. There are seven inequivalent O2- sites. In the firstmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1204931
- 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; FeCu2As3O11; As-Cu-Fe-O
- OSTI Identifier:
- 1662647
- DOI:
- https://doi.org/10.17188/1662647
Citation Formats
The Materials Project. Materials Data on FeCu2As3O11 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1662647.
The Materials Project. Materials Data on FeCu2As3O11 by Materials Project. United States. doi:https://doi.org/10.17188/1662647
The Materials Project. 2020.
"Materials Data on FeCu2As3O11 by Materials Project". United States. doi:https://doi.org/10.17188/1662647. https://www.osti.gov/servlets/purl/1662647. Pub date:Mon Aug 03 00:00:00 EDT 2020
@article{osti_1662647,
title = {Materials Data on FeCu2As3O11 by Materials Project},
author = {The Materials Project},
abstractNote = {FeCu2As3O11 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent CuO5 square pyramids and corners with two equivalent AsO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.01–2.03 Å. Cu2+ is bonded to five O2- atoms to form CuO5 square pyramids that share corners with two equivalent FeO6 octahedra, corners with two equivalent AsO4 tetrahedra, and an edgeedge with one CuO5 square pyramid. The corner-sharing octahedra tilt angles range from 46–50°. There are a spread of Cu–O bond distances ranging from 1.92–2.34 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.70–1.83 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent FeO6 octahedra and corners with four equivalent CuO5 square pyramids. The corner-sharing octahedral tilt angles are 54°. There are a spread of As–O bond distances ranging from 1.70–1.74 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Fe3+, one Cu2+, and one As5+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Cu2+ and one As5+ 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 120 degrees geometry to one Cu2+, one As5+, and one O2- atom. The O–O bond length is 2.50 Å. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe3+ and one As5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one As5+ atom. In the seventh O2- site, O2- is bonded in a water-like geometry to two equivalent O2- atoms.},
doi = {10.17188/1662647},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {8}
}