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Title: Materials Data on Sr6Fe5Ag3(Se2O5)2 by Materials Project

Abstract

Sr6Fe5Ag3(Se2O5)2 crystallizes in the orthorhombic C222 space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, and faces with eight equivalent FeO5 square pyramids. There are a spread of Sr–O bond distances ranging from 2.84–3.03 Å. In the second Sr2+ site, Sr2+ is bonded in a 4-coordinate geometry to four equivalent Se2- and four O2- atoms. There are a spread of Sr–Se bond distances ranging from 3.28–3.40 Å. There are a spread of Sr–O bond distances ranging from 2.48–2.51 Å. There are two inequivalent Fe+2.60+ sites. In the first Fe+2.60+ site, Fe+2.60+ is bonded to five O2- atoms to form FeO5 square pyramids that share corners with five equivalent FeO5 square pyramids and faces with four equivalent SrO12 cuboctahedra. There are a spread of Fe–O bond distances ranging from 1.94–2.05 Å. In the second Fe+2.60+ site, Fe+2.60+ is bonded in a 4-coordinate geometry to four equivalent Se2- atoms. All Fe–Se bond lengths are 2.63 Å. There are three inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ ismore » bonded in a distorted tetrahedral geometry to four equivalent Se2- atoms. All Ag–Se bond lengths are 2.79 Å. In the second Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four equivalent Se2- atoms. All Ag–Se bond lengths are 2.72 Å. In the third Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four equivalent Se2- atoms. All Ag–Se bond lengths are 2.71 Å. Se2- is bonded in a 8-coordinate geometry to four equivalent Sr2+, one Fe+2.60+, and three Ag1+ atoms. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Fe+2.60+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+ and two equivalent Fe+2.60+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+ and two equivalent Fe+2.60+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+ and two equivalent Fe+2.60+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+ and two equivalent Fe+2.60+ atoms.« less

Publication Date:
Other Number(s):
mp-1218625
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; Sr6Fe5Ag3(Se2O5)2; Ag-Fe-O-Se-Sr
OSTI Identifier:
1679530
DOI:
https://doi.org/10.17188/1679530

Citation Formats

The Materials Project. Materials Data on Sr6Fe5Ag3(Se2O5)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1679530.
The Materials Project. Materials Data on Sr6Fe5Ag3(Se2O5)2 by Materials Project. United States. doi:https://doi.org/10.17188/1679530
The Materials Project. 2020. "Materials Data on Sr6Fe5Ag3(Se2O5)2 by Materials Project". United States. doi:https://doi.org/10.17188/1679530. https://www.osti.gov/servlets/purl/1679530. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1679530,
title = {Materials Data on Sr6Fe5Ag3(Se2O5)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Sr6Fe5Ag3(Se2O5)2 crystallizes in the orthorhombic C222 space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, and faces with eight equivalent FeO5 square pyramids. There are a spread of Sr–O bond distances ranging from 2.84–3.03 Å. In the second Sr2+ site, Sr2+ is bonded in a 4-coordinate geometry to four equivalent Se2- and four O2- atoms. There are a spread of Sr–Se bond distances ranging from 3.28–3.40 Å. There are a spread of Sr–O bond distances ranging from 2.48–2.51 Å. There are two inequivalent Fe+2.60+ sites. In the first Fe+2.60+ site, Fe+2.60+ is bonded to five O2- atoms to form FeO5 square pyramids that share corners with five equivalent FeO5 square pyramids and faces with four equivalent SrO12 cuboctahedra. There are a spread of Fe–O bond distances ranging from 1.94–2.05 Å. In the second Fe+2.60+ site, Fe+2.60+ is bonded in a 4-coordinate geometry to four equivalent Se2- atoms. All Fe–Se bond lengths are 2.63 Å. There are three inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a distorted tetrahedral geometry to four equivalent Se2- atoms. All Ag–Se bond lengths are 2.79 Å. In the second Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four equivalent Se2- atoms. All Ag–Se bond lengths are 2.72 Å. In the third Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four equivalent Se2- atoms. All Ag–Se bond lengths are 2.71 Å. Se2- is bonded in a 8-coordinate geometry to four equivalent Sr2+, one Fe+2.60+, and three Ag1+ atoms. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Fe+2.60+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+ and two equivalent Fe+2.60+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+ and two equivalent Fe+2.60+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+ and two equivalent Fe+2.60+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+ and two equivalent Fe+2.60+ atoms.},
doi = {10.17188/1679530},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}