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Title: Materials Data on Fe2AsSO14 by Materials Project

Abstract

Fe2AsSO14 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two Fe2AsSO14 ribbons oriented in the (1, 0, 0) direction. there are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 4-coordinate geometry to five O atoms. There are a spread of Fe–O bond distances ranging from 1.80–2.74 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent AsO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.76–1.95 Å. As is bonded to four O atoms to form AsO4 tetrahedra that share corners with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of As–O bond distances ranging from 1.71–1.74 Å. S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.44–1.55 Å. There are fourteen inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Fe atom. In the second O site, O is bonded in a single-bond geometry to one S atom. In the third O site,more » O is bonded in a single-bond geometry to one Fe atom. In the fourth O site, O is bonded in a single-bond geometry to one S atom. In the fifth O site, O is bonded in a single-bond geometry to one Fe atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to two Fe atoms. In the seventh O site, O is bonded in a single-bond geometry to one S atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to one Fe and one As atom. In the ninth O site, O is bonded in a distorted water-like geometry to one Fe and one O atom. The O–O bond length is 1.21 Å. In the tenth O site, O is bonded in a bent 120 degrees geometry to one Fe and one As atom. In the eleventh O site, O is bonded in a single-bond geometry to one O atom. In the twelfth O site, O is bonded in a bent 150 degrees geometry to one Fe and one As atom. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to one Fe and one S atom. In the fourteenth O site, O is bonded in a bent 120 degrees geometry to one Fe and one As atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1196296
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; Fe2AsSO14; As-Fe-O-S
OSTI Identifier:
1676353
DOI:
https://doi.org/10.17188/1676353

Citation Formats

The Materials Project. Materials Data on Fe2AsSO14 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1676353.
The Materials Project. Materials Data on Fe2AsSO14 by Materials Project. United States. doi:https://doi.org/10.17188/1676353
The Materials Project. 2019. "Materials Data on Fe2AsSO14 by Materials Project". United States. doi:https://doi.org/10.17188/1676353. https://www.osti.gov/servlets/purl/1676353. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1676353,
title = {Materials Data on Fe2AsSO14 by Materials Project},
author = {The Materials Project},
abstractNote = {Fe2AsSO14 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two Fe2AsSO14 ribbons oriented in the (1, 0, 0) direction. there are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 4-coordinate geometry to five O atoms. There are a spread of Fe–O bond distances ranging from 1.80–2.74 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent AsO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.76–1.95 Å. As is bonded to four O atoms to form AsO4 tetrahedra that share corners with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of As–O bond distances ranging from 1.71–1.74 Å. S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.44–1.55 Å. There are fourteen inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Fe atom. In the second O site, O is bonded in a single-bond geometry to one S atom. In the third O site, O is bonded in a single-bond geometry to one Fe atom. In the fourth O site, O is bonded in a single-bond geometry to one S atom. In the fifth O site, O is bonded in a single-bond geometry to one Fe atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to two Fe atoms. In the seventh O site, O is bonded in a single-bond geometry to one S atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to one Fe and one As atom. In the ninth O site, O is bonded in a distorted water-like geometry to one Fe and one O atom. The O–O bond length is 1.21 Å. In the tenth O site, O is bonded in a bent 120 degrees geometry to one Fe and one As atom. In the eleventh O site, O is bonded in a single-bond geometry to one O atom. In the twelfth O site, O is bonded in a bent 150 degrees geometry to one Fe and one As atom. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to one Fe and one S atom. In the fourteenth O site, O is bonded in a bent 120 degrees geometry to one Fe and one As atom.},
doi = {10.17188/1676353},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}