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Title: Materials Data on Na5Fe3Ag2(As2O7)4 by Materials Project

Abstract

Na5Ag2Fe3(As2O7)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.88 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.55 Å. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–3.04 Å. 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 six AsO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.00–2.12 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six AsO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.00–2.08 Å. Ag1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ag–O bond distances ranging from 2.40–3.13more » Å. There are four inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three equivalent FeO6 octahedra and a cornercorner with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–51°. There are a spread of As–O bond distances ranging from 1.70–1.78 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent FeO6 octahedra and a cornercorner with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–50°. There are a spread of As–O bond distances ranging from 1.69–1.80 Å. In the third As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent FeO6 octahedra and a cornercorner with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–53°. There are a spread of As–O bond distances ranging from 1.70–1.81 Å. In the fourth As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two FeO6 octahedra and a cornercorner with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of As–O bond distances ranging from 1.67–1.82 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Ag1+, and one As5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Ag1+, and two As5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Fe3+, one Ag1+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe3+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two As5+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ag1+, and one As5+ atom. In the seventh O2- site, O2- is bonded to two Na1+, one Ag1+, and one As5+ atom to form distorted corner-sharing ONa2AgAs tetrahedra. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Fe3+, and one As5+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Fe3+, one Ag1+, and one As5+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Fe3+, and one As5+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Fe3+, one Ag1+, and one As5+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Fe3+, one Ag1+, and one As5+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+, one Fe3+, and one As5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+, one Ag1+, and one As5+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1220973
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; Na5Fe3Ag2(As2O7)4; Ag-As-Fe-Na-O
OSTI Identifier:
1757849
DOI:
https://doi.org/10.17188/1757849

Citation Formats

The Materials Project. Materials Data on Na5Fe3Ag2(As2O7)4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1757849.
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The Materials Project. Materials Data on Na5Fe3Ag2(As2O7)4 by Materials Project. United States. doi:https://doi.org/10.17188/1757849
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The Materials Project. 2020. "Materials Data on Na5Fe3Ag2(As2O7)4 by Materials Project". United States. doi:https://doi.org/10.17188/1757849. https://www.osti.gov/servlets/purl/1757849. Pub date:Thu Sep 03 00:00:00 EDT 2020
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@article{osti_1757849,
title = {Materials Data on Na5Fe3Ag2(As2O7)4 by Materials Project},
author = {The Materials Project},
abstractNote = {Na5Ag2Fe3(As2O7)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.88 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.55 Å. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–3.04 Å. 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 six AsO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.00–2.12 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six AsO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.00–2.08 Å. Ag1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ag–O bond distances ranging from 2.40–3.13 Å. There are four inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three equivalent FeO6 octahedra and a cornercorner with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–51°. There are a spread of As–O bond distances ranging from 1.70–1.78 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent FeO6 octahedra and a cornercorner with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–50°. There are a spread of As–O bond distances ranging from 1.69–1.80 Å. In the third As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent FeO6 octahedra and a cornercorner with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–53°. There are a spread of As–O bond distances ranging from 1.70–1.81 Å. In the fourth As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two FeO6 octahedra and a cornercorner with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of As–O bond distances ranging from 1.67–1.82 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Ag1+, and one As5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Ag1+, and two As5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Fe3+, one Ag1+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe3+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two As5+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ag1+, and one As5+ atom. In the seventh O2- site, O2- is bonded to two Na1+, one Ag1+, and one As5+ atom to form distorted corner-sharing ONa2AgAs tetrahedra. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Fe3+, and one As5+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Fe3+, one Ag1+, and one As5+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Fe3+, and one As5+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Fe3+, one Ag1+, and one As5+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Fe3+, one Ag1+, and one As5+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+, one Fe3+, and one As5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+, one Ag1+, and one As5+ atom.},
doi = {10.17188/1757849},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {9}
}
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DOI: https://doi.org/10.17188/1757849
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