U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Fe2CuAs2(HO5)2 by Materials Project
Abstract
Fe2CuAs2(HO5)2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra and corners with four AsO4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Fe–O bond distances ranging from 1.95–2.32 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra and corners with four AsO4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Fe–O bond distances ranging from 1.92–2.21 Å. Cu2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.94–2.49 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 35–46°. There is three shorter (1.71 Å) and one longer (1.74 Å) As–O bond length. In the second As5+ site, As5+ is bonded to fourmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-764827
- 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; Fe2CuAs2(HO5)2; As-Cu-Fe-H-O
- OSTI Identifier:
- 1295336
- DOI:
- https://doi.org/10.17188/1295336
Citation Formats
The Materials Project. Materials Data on Fe2CuAs2(HO5)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1295336.
The Materials Project. Materials Data on Fe2CuAs2(HO5)2 by Materials Project. United States. doi:https://doi.org/10.17188/1295336
The Materials Project. 2020.
"Materials Data on Fe2CuAs2(HO5)2 by Materials Project". United States. doi:https://doi.org/10.17188/1295336. https://www.osti.gov/servlets/purl/1295336. Pub date:Mon Aug 03 00:00:00 EDT 2020
@article{osti_1295336,
title = {Materials Data on Fe2CuAs2(HO5)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Fe2CuAs2(HO5)2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra and corners with four AsO4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Fe–O bond distances ranging from 1.95–2.32 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra and corners with four AsO4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Fe–O bond distances ranging from 1.92–2.21 Å. Cu2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.94–2.49 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 35–46°. There is three shorter (1.71 Å) and one longer (1.74 Å) As–O bond length. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 43–51°. There are a spread of As–O bond distances ranging from 1.68–1.80 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.03 Å. There are ten 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 distorted trigonal planar geometry to one Fe3+, one Cu2+, and one As5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Fe3+, one Cu2+, and one As5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one As5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Fe3+ and one Cu2+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Fe3+, one As5+, and one H1+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Fe3+, one Cu2+, and one As5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Fe3+, one Cu2+, and one H1+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one As5+ atom.},
doi = {10.17188/1295336},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Mon Aug 03 00:00:00 EDT 2020},
month = {Mon Aug 03 00:00:00 EDT 2020}
}