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Title: Materials Data on Er2Sb2O7 by Materials Project

Abstract

Er2Sb2O7 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are seven inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Er–O bond distances ranging from 2.32–2.71 Å. In the second Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Er–O bond distances ranging from 2.17–2.76 Å. In the third Er3+ site, Er3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Er–O bond distances ranging from 2.20–2.61 Å. In the fourth Er3+ site, Er3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Er–O bond distances ranging from 2.32–2.71 Å. In the fifth Er3+ site, Er3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Er–O bond distances ranging from 2.19–2.61 Å. In the sixth Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Er–O bond distances ranging from 2.16–2.75 Å. In the seventh Er3+ site, Er3+ is bonded in a 7-coordinate geometrymore » to seven O2- atoms. There are a spread of Er–O bond distances ranging from 2.19–2.61 Å. There are seven inequivalent Sb4+ sites. In the first Sb4+ site, Sb4+ is bonded to six O2- atoms to form distorted corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 58–60°. There are a spread of Sb–O bond distances ranging from 2.25–2.32 Å. In the second Sb4+ site, Sb4+ is bonded in a 2-coordinate geometry to six O2- atoms. There are a spread of Sb–O bond distances ranging from 2.07–2.71 Å. In the third Sb4+ site, Sb4+ is bonded to six O2- atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 38–60°. There are a spread of Sb–O bond distances ranging from 1.98–2.03 Å. In the fourth Sb4+ site, Sb4+ is bonded to six O2- atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 37–59°. There are a spread of Sb–O bond distances ranging from 1.98–2.03 Å. In the fifth Sb4+ site, Sb4+ is bonded to six O2- atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 37–60°. There are a spread of Sb–O bond distances ranging from 1.98–2.03 Å. In the sixth Sb4+ site, Sb4+ is bonded to six O2- atoms to form distorted corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 58–60°. There are a spread of Sb–O bond distances ranging from 2.26–2.31 Å. In the seventh Sb4+ site, Sb4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sb–O bond distances ranging from 2.07–2.71 Å. There are twenty-one inequivalent O2- sites. In the first O2- site, O2- is bonded to three Er3+ and one Sb4+ atom to form OEr3Sb tetrahedra that share corners with six OEr2Sb2 tetrahedra and edges with four OEr3Sb tetrahedra. In the second O2- site, O2- is bonded to two Er3+ and two Sb4+ atoms to form distorted OEr2Sb2 tetrahedra that share corners with ten OEr2Sb2 tetrahedra and edges with three OEr3Sb tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Er3+ and two Sb4+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Er3+ and two Sb4+ atoms. In the fifth O2- site, O2- is bonded to three Er3+ and one Sb4+ atom to form a mixture of edge and corner-sharing OEr3Sb tetrahedra. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Er3+ and two Sb4+ atoms. In the seventh O2- site, O2- is bonded to three Er3+ and one Sb4+ atom to form a mixture of edge and corner-sharing OEr3Sb tetrahedra. In the eighth O2- site, O2- is bonded to two Er3+ and two Sb4+ atoms to form a mixture of distorted edge and corner-sharing OEr2Sb2 tetrahedra. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Er3+ and two equivalent Sb4+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two Er3+ and two Sb4+ atoms. In the eleventh O2- site, O2- is bonded to two Er3+ and two Sb4+ atoms to form a mixture of distorted edge and corner-sharing OEr2Sb2 tetrahedra. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Er3+ and two Sb4+ atoms. In the thirteenth O2- site, O2- is bonded to three Er3+ and one Sb4+ atom to form a mixture of edge and corner-sharing OEr3Sb tetrahedra. In the fourteenth O2- site, O2- is bonded to two Er3+ and two Sb4+ atoms to form distorted OEr2Sb2 tetrahedra that share corners with eight OEr2Sb2 tetrahedra and edges with three OEr3Sb tetrahedra. In the fifteenth O2- site, O2- is bonded to two Er3+ and two Sb4+ atoms to form a mixture of distorted edge and corner-sharing OEr2Sb2 tetrahedra. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Er3+ and two Sb4+ atoms. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Er3+ and two Sb4+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Er3+ and two Sb4+ atoms. In the nineteenth O2- site, O2- is bonded to two Er3+ and two Sb4+ atoms to form distorted OEr2Sb2 tetrahedra that share corners with ten OEr3Sb tetrahedra and edges with three OEr2Sb2 tetrahedra. In the twentieth O2- site, O2- is bonded to three Er3+ and one Sb4+ atom to form a mixture of edge and corner-sharing OEr3Sb tetrahedra. In the twenty-first O2- site, O2- is bonded to three Er3+ and one Sb4+ atom to form a mixture of edge and corner-sharing OEr3Sb tetrahedra.« less

Publication Date:
Other Number(s):
mp-772137
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; Er2Sb2O7; Er-O-Sb
OSTI Identifier:
1301073
DOI:
https://doi.org/10.17188/1301073

Citation Formats

The Materials Project. Materials Data on Er2Sb2O7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1301073.
The Materials Project. Materials Data on Er2Sb2O7 by Materials Project. United States. doi:https://doi.org/10.17188/1301073
The Materials Project. 2020. "Materials Data on Er2Sb2O7 by Materials Project". United States. doi:https://doi.org/10.17188/1301073. https://www.osti.gov/servlets/purl/1301073. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1301073,
title = {Materials Data on Er2Sb2O7 by Materials Project},
author = {The Materials Project},
abstractNote = {Er2Sb2O7 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are seven inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Er–O bond distances ranging from 2.32–2.71 Å. In the second Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Er–O bond distances ranging from 2.17–2.76 Å. In the third Er3+ site, Er3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Er–O bond distances ranging from 2.20–2.61 Å. In the fourth Er3+ site, Er3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Er–O bond distances ranging from 2.32–2.71 Å. In the fifth Er3+ site, Er3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Er–O bond distances ranging from 2.19–2.61 Å. In the sixth Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Er–O bond distances ranging from 2.16–2.75 Å. In the seventh Er3+ site, Er3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Er–O bond distances ranging from 2.19–2.61 Å. There are seven inequivalent Sb4+ sites. In the first Sb4+ site, Sb4+ is bonded to six O2- atoms to form distorted corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 58–60°. There are a spread of Sb–O bond distances ranging from 2.25–2.32 Å. In the second Sb4+ site, Sb4+ is bonded in a 2-coordinate geometry to six O2- atoms. There are a spread of Sb–O bond distances ranging from 2.07–2.71 Å. In the third Sb4+ site, Sb4+ is bonded to six O2- atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 38–60°. There are a spread of Sb–O bond distances ranging from 1.98–2.03 Å. In the fourth Sb4+ site, Sb4+ is bonded to six O2- atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 37–59°. There are a spread of Sb–O bond distances ranging from 1.98–2.03 Å. In the fifth Sb4+ site, Sb4+ is bonded to six O2- atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 37–60°. There are a spread of Sb–O bond distances ranging from 1.98–2.03 Å. In the sixth Sb4+ site, Sb4+ is bonded to six O2- atoms to form distorted corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 58–60°. There are a spread of Sb–O bond distances ranging from 2.26–2.31 Å. In the seventh Sb4+ site, Sb4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sb–O bond distances ranging from 2.07–2.71 Å. There are twenty-one inequivalent O2- sites. In the first O2- site, O2- is bonded to three Er3+ and one Sb4+ atom to form OEr3Sb tetrahedra that share corners with six OEr2Sb2 tetrahedra and edges with four OEr3Sb tetrahedra. In the second O2- site, O2- is bonded to two Er3+ and two Sb4+ atoms to form distorted OEr2Sb2 tetrahedra that share corners with ten OEr2Sb2 tetrahedra and edges with three OEr3Sb tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Er3+ and two Sb4+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Er3+ and two Sb4+ atoms. In the fifth O2- site, O2- is bonded to three Er3+ and one Sb4+ atom to form a mixture of edge and corner-sharing OEr3Sb tetrahedra. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Er3+ and two Sb4+ atoms. In the seventh O2- site, O2- is bonded to three Er3+ and one Sb4+ atom to form a mixture of edge and corner-sharing OEr3Sb tetrahedra. In the eighth O2- site, O2- is bonded to two Er3+ and two Sb4+ atoms to form a mixture of distorted edge and corner-sharing OEr2Sb2 tetrahedra. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Er3+ and two equivalent Sb4+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two Er3+ and two Sb4+ atoms. In the eleventh O2- site, O2- is bonded to two Er3+ and two Sb4+ atoms to form a mixture of distorted edge and corner-sharing OEr2Sb2 tetrahedra. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Er3+ and two Sb4+ atoms. In the thirteenth O2- site, O2- is bonded to three Er3+ and one Sb4+ atom to form a mixture of edge and corner-sharing OEr3Sb tetrahedra. In the fourteenth O2- site, O2- is bonded to two Er3+ and two Sb4+ atoms to form distorted OEr2Sb2 tetrahedra that share corners with eight OEr2Sb2 tetrahedra and edges with three OEr3Sb tetrahedra. In the fifteenth O2- site, O2- is bonded to two Er3+ and two Sb4+ atoms to form a mixture of distorted edge and corner-sharing OEr2Sb2 tetrahedra. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Er3+ and two Sb4+ atoms. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Er3+ and two Sb4+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Er3+ and two Sb4+ atoms. In the nineteenth O2- site, O2- is bonded to two Er3+ and two Sb4+ atoms to form distorted OEr2Sb2 tetrahedra that share corners with ten OEr3Sb tetrahedra and edges with three OEr2Sb2 tetrahedra. In the twentieth O2- site, O2- is bonded to three Er3+ and one Sb4+ atom to form a mixture of edge and corner-sharing OEr3Sb tetrahedra. In the twenty-first O2- site, O2- is bonded to three Er3+ and one Sb4+ atom to form a mixture of edge and corner-sharing OEr3Sb tetrahedra.},
doi = {10.17188/1301073},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}