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Title: Materials Data on Ca3Fe2(SbO6)2 by Materials Project

Abstract

Ca3Fe2(SbO6)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.76 Å. In the second Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.60 Å. In the third Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.73 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six SbO6 octahedra. The corner-sharing octahedra tilt angles range from 20–33°. There are a spread of Fe–O bond distances ranging from 1.94–2.13 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six SbO6 octahedra. The corner-sharing octahedra tilt angles range from 18–34°. There are a spread of Fe–O bond distances ranging from 1.93–2.10 Å. There are two inequivalent Sb sites.more » In the first Sb site, Sb is bonded to six O atoms to form SbO6 octahedra that share corners with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 18–34°. There are a spread of Sb–O bond distances ranging from 1.96–2.05 Å. In the second Sb site, Sb is bonded to six O atoms to form SbO6 octahedra that share corners with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 20–33°. There are a spread of Sb–O bond distances ranging from 1.98–2.02 Å. There are twelve inequivalent O sites. In the first O site, O is bonded to two Ca, one Fe, and one Sb atom to form a mixture of distorted edge and corner-sharing OCa2FeSb tetrahedra. In the second O site, O is bonded to two Ca, one Fe, and one Sb atom to form a mixture of edge and corner-sharing OCa2FeSb tetrahedra. In the third O site, O is bonded in a T-shaped geometry to one Ca, one Fe, and one Sb atom. In the fourth O site, O is bonded in a 3-coordinate geometry to one Ca, one Fe, and one Sb atom. In the fifth O site, O is bonded to two Ca, one Fe, and one Sb atom to form a mixture of distorted edge and corner-sharing OCa2FeSb trigonal pyramids. In the sixth O site, O is bonded in a 5-coordinate geometry to three Ca, one Fe, and one Sb atom. In the seventh O site, O is bonded in a distorted rectangular see-saw-like geometry to two Ca, one Fe, and one Sb atom. In the eighth O site, O is bonded to two Ca, one Fe, and one Sb atom to form a mixture of distorted edge and corner-sharing OCa2FeSb trigonal pyramids. In the ninth O site, O is bonded to two Ca, one Fe, and one Sb atom to form a mixture of distorted edge and corner-sharing OCa2FeSb trigonal pyramids. In the tenth O site, O is bonded in a distorted rectangular see-saw-like geometry to two Ca, one Fe, and one Sb atom. In the eleventh O site, O is bonded in a 5-coordinate geometry to three Ca, one Fe, and one Sb atom. In the twelfth O site, O is bonded to two Ca, one Fe, and one Sb atom to form a mixture of distorted edge and corner-sharing OCa2FeSb trigonal pyramids.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mvc-14981
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; Ca3Fe2(SbO6)2; Ca-Fe-O-Sb
OSTI Identifier:
1319341
DOI:
10.17188/1319341

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Ca3Fe2(SbO6)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1319341.
Persson, Kristin, & Project, Materials. Materials Data on Ca3Fe2(SbO6)2 by Materials Project. United States. doi:10.17188/1319341.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Ca3Fe2(SbO6)2 by Materials Project". United States. doi:10.17188/1319341. https://www.osti.gov/servlets/purl/1319341. Pub date:Fri Jun 05 00:00:00 EDT 2020
@article{osti_1319341,
title = {Materials Data on Ca3Fe2(SbO6)2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Ca3Fe2(SbO6)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.76 Å. In the second Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.60 Å. In the third Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.73 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six SbO6 octahedra. The corner-sharing octahedra tilt angles range from 20–33°. There are a spread of Fe–O bond distances ranging from 1.94–2.13 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six SbO6 octahedra. The corner-sharing octahedra tilt angles range from 18–34°. There are a spread of Fe–O bond distances ranging from 1.93–2.10 Å. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded to six O atoms to form SbO6 octahedra that share corners with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 18–34°. There are a spread of Sb–O bond distances ranging from 1.96–2.05 Å. In the second Sb site, Sb is bonded to six O atoms to form SbO6 octahedra that share corners with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 20–33°. There are a spread of Sb–O bond distances ranging from 1.98–2.02 Å. There are twelve inequivalent O sites. In the first O site, O is bonded to two Ca, one Fe, and one Sb atom to form a mixture of distorted edge and corner-sharing OCa2FeSb tetrahedra. In the second O site, O is bonded to two Ca, one Fe, and one Sb atom to form a mixture of edge and corner-sharing OCa2FeSb tetrahedra. In the third O site, O is bonded in a T-shaped geometry to one Ca, one Fe, and one Sb atom. In the fourth O site, O is bonded in a 3-coordinate geometry to one Ca, one Fe, and one Sb atom. In the fifth O site, O is bonded to two Ca, one Fe, and one Sb atom to form a mixture of distorted edge and corner-sharing OCa2FeSb trigonal pyramids. In the sixth O site, O is bonded in a 5-coordinate geometry to three Ca, one Fe, and one Sb atom. In the seventh O site, O is bonded in a distorted rectangular see-saw-like geometry to two Ca, one Fe, and one Sb atom. In the eighth O site, O is bonded to two Ca, one Fe, and one Sb atom to form a mixture of distorted edge and corner-sharing OCa2FeSb trigonal pyramids. In the ninth O site, O is bonded to two Ca, one Fe, and one Sb atom to form a mixture of distorted edge and corner-sharing OCa2FeSb trigonal pyramids. In the tenth O site, O is bonded in a distorted rectangular see-saw-like geometry to two Ca, one Fe, and one Sb atom. In the eleventh O site, O is bonded in a 5-coordinate geometry to three Ca, one Fe, and one Sb atom. In the twelfth O site, O is bonded to two Ca, one Fe, and one Sb atom to form a mixture of distorted edge and corner-sharing OCa2FeSb trigonal pyramids.},
doi = {10.17188/1319341},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}

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