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Title: Materials Data on Fe3Se4 by Materials Project

Abstract

Fe3Se4 is MAX Phase-derived structured and crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Fe3Se4 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Fe+2.67+ sites. In the first Fe+2.67+ site, Fe+2.67+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing FeSe6 octahedra. The corner-sharing octahedra tilt angles range from 47–49°. There are three shorter (2.40 Å) and three longer (2.48 Å) Fe–Se bond lengths. In the second Fe+2.67+ site, Fe+2.67+ is bonded to six equivalent Se2- atoms to form a mixture of corner, edge, and face-sharing FeSe6 octahedra. The corner-sharing octahedra tilt angles range from 47–49°. There are four shorter (2.53 Å) and two longer (2.55 Å) Fe–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to six Fe+2.67+ atoms to form a mixture of distorted corner and edge-sharing SeFe6 pentagonal pyramids. In the second Se2- site, Se2- is bonded in a distorted T-shaped geometry to three equivalent Fe+2.67+ atoms.

Publication Date:
Other Number(s):
mp-569240
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; Fe3Se4; Fe-Se
OSTI Identifier:
1274997
DOI:
10.17188/1274997

Citation Formats

The Materials Project. Materials Data on Fe3Se4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1274997.
The Materials Project. Materials Data on Fe3Se4 by Materials Project. United States. doi:10.17188/1274997.
The Materials Project. 2020. "Materials Data on Fe3Se4 by Materials Project". United States. doi:10.17188/1274997. https://www.osti.gov/servlets/purl/1274997. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1274997,
title = {Materials Data on Fe3Se4 by Materials Project},
author = {The Materials Project},
abstractNote = {Fe3Se4 is MAX Phase-derived structured and crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Fe3Se4 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Fe+2.67+ sites. In the first Fe+2.67+ site, Fe+2.67+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing FeSe6 octahedra. The corner-sharing octahedra tilt angles range from 47–49°. There are three shorter (2.40 Å) and three longer (2.48 Å) Fe–Se bond lengths. In the second Fe+2.67+ site, Fe+2.67+ is bonded to six equivalent Se2- atoms to form a mixture of corner, edge, and face-sharing FeSe6 octahedra. The corner-sharing octahedra tilt angles range from 47–49°. There are four shorter (2.53 Å) and two longer (2.55 Å) Fe–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to six Fe+2.67+ atoms to form a mixture of distorted corner and edge-sharing SeFe6 pentagonal pyramids. In the second Se2- site, Se2- is bonded in a distorted T-shaped geometry to three equivalent Fe+2.67+ atoms.},
doi = {10.17188/1274997},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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