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Title: Materials Data on CaFeSeO by Materials Project

Abstract

CaFeSeO crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca2+ is bonded to four equivalent Se2- and two equivalent O2- atoms to form a mixture of distorted corner and edge-sharing CaSe4O2 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Ca–Se bond distances ranging from 2.98–3.09 Å. Both Ca–O bond lengths are 2.33 Å. Fe2+ is bonded in a 4-coordinate geometry to two equivalent Se2- and two equivalent O2- atoms. Both Fe–Se bond lengths are 2.63 Å. There is one shorter (1.97 Å) and one longer (1.98 Å) Fe–O bond length. Se2- is bonded to four equivalent Ca2+ and two equivalent Fe2+ atoms to form distorted SeCa4Fe2 octahedra that share corners with two equivalent SeCa4Fe2 octahedra, corners with six equivalent OCa2Fe2 tetrahedra, edges with six equivalent SeCa4Fe2 octahedra, and edges with three equivalent OCa2Fe2 tetrahedra. The corner-sharing octahedral tilt angles are 7°. O2- is bonded to two equivalent Ca2+ and two equivalent Fe2+ atoms to form OCa2Fe2 tetrahedra that share corners with six equivalent SeCa4Fe2 octahedra, corners with four equivalent OCa2Fe2 tetrahedra, and edges with three equivalent SeCa4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 19–86°.

Publication Date:
Other Number(s):
mp-1104614
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; CaFeSeO; Ca-Fe-O-Se
OSTI Identifier:
1664338
DOI:
https://doi.org/10.17188/1664338

Citation Formats

The Materials Project. Materials Data on CaFeSeO by Materials Project. United States: N. p., 2018. Web. doi:10.17188/1664338.
The Materials Project. Materials Data on CaFeSeO by Materials Project. United States. doi:https://doi.org/10.17188/1664338
The Materials Project. 2018. "Materials Data on CaFeSeO by Materials Project". United States. doi:https://doi.org/10.17188/1664338. https://www.osti.gov/servlets/purl/1664338. Pub date:Wed Jul 18 00:00:00 EDT 2018
@article{osti_1664338,
title = {Materials Data on CaFeSeO by Materials Project},
author = {The Materials Project},
abstractNote = {CaFeSeO crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca2+ is bonded to four equivalent Se2- and two equivalent O2- atoms to form a mixture of distorted corner and edge-sharing CaSe4O2 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Ca–Se bond distances ranging from 2.98–3.09 Å. Both Ca–O bond lengths are 2.33 Å. Fe2+ is bonded in a 4-coordinate geometry to two equivalent Se2- and two equivalent O2- atoms. Both Fe–Se bond lengths are 2.63 Å. There is one shorter (1.97 Å) and one longer (1.98 Å) Fe–O bond length. Se2- is bonded to four equivalent Ca2+ and two equivalent Fe2+ atoms to form distorted SeCa4Fe2 octahedra that share corners with two equivalent SeCa4Fe2 octahedra, corners with six equivalent OCa2Fe2 tetrahedra, edges with six equivalent SeCa4Fe2 octahedra, and edges with three equivalent OCa2Fe2 tetrahedra. The corner-sharing octahedral tilt angles are 7°. O2- is bonded to two equivalent Ca2+ and two equivalent Fe2+ atoms to form OCa2Fe2 tetrahedra that share corners with six equivalent SeCa4Fe2 octahedra, corners with four equivalent OCa2Fe2 tetrahedra, and edges with three equivalent SeCa4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 19–86°.},
doi = {10.17188/1664338},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2018},
month = {7}
}