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Title: Materials Data on Gd3OsO7 by Materials Project

Abstract

Gd3OsO7 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are six inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded to seven O2- atoms to form distorted GdO7 pentagonal bipyramids that share corners with two OsO6 octahedra, corners with two equivalent GdO7 pentagonal bipyramids, and edges with two OsO6 octahedra. The corner-sharing octahedra tilt angles range from 42–49°. There are a spread of Gd–O bond distances ranging from 2.24–2.60 Å. In the second Gd3+ site, Gd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Gd–O bond distances ranging from 2.36–2.52 Å. In the third Gd3+ site, Gd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Gd–O bond distances ranging from 2.33–2.54 Å. In the fourth Gd3+ site, Gd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Gd–O bond distances ranging from 2.28–2.75 Å. In the fifth Gd3+ site, Gd3+ is bonded to seven O2- atoms to form distorted GdO7 pentagonal bipyramids that share corners with two OsO6 octahedra, corners with two equivalent GdO7 pentagonal bipyramids, and edges with two OsO6 octahedra. The corner-sharingmore » octahedra tilt angles range from 41–50°. There are a spread of Gd–O bond distances ranging from 2.25–2.61 Å. In the sixth Gd3+ site, Gd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Gd–O bond distances ranging from 2.28–2.73 Å. There are two inequivalent Os5+ sites. In the first Os5+ site, Os5+ is bonded to six O2- atoms to form OsO6 octahedra that share corners with two equivalent OsO6 octahedra, corners with two GdO7 pentagonal bipyramids, and edges with two GdO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 31–32°. There are a spread of Os–O bond distances ranging from 1.93–2.03 Å. In the second Os5+ site, Os5+ is bonded to six O2- atoms to form OsO6 octahedra that share corners with two equivalent OsO6 octahedra, corners with two GdO7 pentagonal bipyramids, and edges with two GdO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 31–32°. There are a spread of Os–O bond distances ranging from 1.94–2.02 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded to three Gd3+ and one Os5+ atom to form distorted OGd3Os tetrahedra that share corners with six OGd3Os tetrahedra, corners with three OGd3Os trigonal pyramids, edges with two OGd4 tetrahedra, and edges with two equivalent OGd3Os trigonal pyramids. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Gd3+ and two Os5+ atoms. In the third O2- site, O2- is bonded to three Gd3+ and one Os5+ atom to form distorted OGd3Os trigonal pyramids that share corners with eight OGd3Os tetrahedra, corners with three OGd3Os trigonal pyramids, and edges with two OGd4 tetrahedra. In the fourth O2- site, O2- is bonded to four Gd3+ atoms to form a mixture of edge and corner-sharing OGd4 tetrahedra. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Gd3+ and two Os5+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Gd3+ and one Os5+ atom. In the seventh O2- site, O2- is bonded to three Gd3+ and one Os5+ atom to form a mixture of distorted edge and corner-sharing OGd3Os tetrahedra. In the eighth O2- site, O2- is bonded to three Gd3+ and one Os5+ atom to form distorted OGd3Os tetrahedra that share corners with seven OGd3Os tetrahedra, corners with four OGd3Os trigonal pyramids, and edges with three OGd4 tetrahedra. In the ninth O2- site, O2- is bonded to three Gd3+ and one Os5+ atom to form distorted OGd3Os trigonal pyramids that share corners with seven OGd3Os tetrahedra, corners with two OGd3Os trigonal pyramids, and edges with three OGd4 tetrahedra. In the tenth O2- site, O2- is bonded to four Gd3+ atoms to form OGd4 tetrahedra that share corners with ten OGd3Os tetrahedra, corners with two equivalent OGd3Os trigonal pyramids, edges with two OGd4 tetrahedra, and edges with two OGd3Os trigonal pyramids. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to two Gd3+ and one Os5+ atom. In the twelfth O2- site, O2- is bonded to four Gd3+ atoms to form OGd4 tetrahedra that share corners with ten OGd3Os tetrahedra, corners with two equivalent OGd3Os trigonal pyramids, edges with two OGd4 tetrahedra, and edges with two OGd3Os trigonal pyramids. In the thirteenth O2- site, O2- is bonded to three Gd3+ and one Os5+ atom to form distorted OGd3Os trigonal pyramids that share corners with six OGd4 tetrahedra, corners with three OGd3Os trigonal pyramids, and edges with four OGd3Os tetrahedra. In the fourteenth O2- site, O2- is bonded to four Gd3+ atoms to form OGd4 tetrahedra that share corners with eight OGd4 tetrahedra, corners with four OGd3Os trigonal pyramids, edges with three OGd3Os tetrahedra, and an edgeedge with one OGd3Os trigonal pyramid.« less

Publication Date:
Other Number(s):
mp-567291
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; Gd3OsO7; Gd-O-Os
OSTI Identifier:
1273790
DOI:
https://doi.org/10.17188/1273790

Citation Formats

The Materials Project. Materials Data on Gd3OsO7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1273790.
The Materials Project. Materials Data on Gd3OsO7 by Materials Project. United States. doi:https://doi.org/10.17188/1273790
The Materials Project. 2020. "Materials Data on Gd3OsO7 by Materials Project". United States. doi:https://doi.org/10.17188/1273790. https://www.osti.gov/servlets/purl/1273790. Pub date:Fri Jun 05 00:00:00 EDT 2020
@article{osti_1273790,
title = {Materials Data on Gd3OsO7 by Materials Project},
author = {The Materials Project},
abstractNote = {Gd3OsO7 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are six inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded to seven O2- atoms to form distorted GdO7 pentagonal bipyramids that share corners with two OsO6 octahedra, corners with two equivalent GdO7 pentagonal bipyramids, and edges with two OsO6 octahedra. The corner-sharing octahedra tilt angles range from 42–49°. There are a spread of Gd–O bond distances ranging from 2.24–2.60 Å. In the second Gd3+ site, Gd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Gd–O bond distances ranging from 2.36–2.52 Å. In the third Gd3+ site, Gd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Gd–O bond distances ranging from 2.33–2.54 Å. In the fourth Gd3+ site, Gd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Gd–O bond distances ranging from 2.28–2.75 Å. In the fifth Gd3+ site, Gd3+ is bonded to seven O2- atoms to form distorted GdO7 pentagonal bipyramids that share corners with two OsO6 octahedra, corners with two equivalent GdO7 pentagonal bipyramids, and edges with two OsO6 octahedra. The corner-sharing octahedra tilt angles range from 41–50°. There are a spread of Gd–O bond distances ranging from 2.25–2.61 Å. In the sixth Gd3+ site, Gd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Gd–O bond distances ranging from 2.28–2.73 Å. There are two inequivalent Os5+ sites. In the first Os5+ site, Os5+ is bonded to six O2- atoms to form OsO6 octahedra that share corners with two equivalent OsO6 octahedra, corners with two GdO7 pentagonal bipyramids, and edges with two GdO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 31–32°. There are a spread of Os–O bond distances ranging from 1.93–2.03 Å. In the second Os5+ site, Os5+ is bonded to six O2- atoms to form OsO6 octahedra that share corners with two equivalent OsO6 octahedra, corners with two GdO7 pentagonal bipyramids, and edges with two GdO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 31–32°. There are a spread of Os–O bond distances ranging from 1.94–2.02 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded to three Gd3+ and one Os5+ atom to form distorted OGd3Os tetrahedra that share corners with six OGd3Os tetrahedra, corners with three OGd3Os trigonal pyramids, edges with two OGd4 tetrahedra, and edges with two equivalent OGd3Os trigonal pyramids. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Gd3+ and two Os5+ atoms. In the third O2- site, O2- is bonded to three Gd3+ and one Os5+ atom to form distorted OGd3Os trigonal pyramids that share corners with eight OGd3Os tetrahedra, corners with three OGd3Os trigonal pyramids, and edges with two OGd4 tetrahedra. In the fourth O2- site, O2- is bonded to four Gd3+ atoms to form a mixture of edge and corner-sharing OGd4 tetrahedra. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Gd3+ and two Os5+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Gd3+ and one Os5+ atom. In the seventh O2- site, O2- is bonded to three Gd3+ and one Os5+ atom to form a mixture of distorted edge and corner-sharing OGd3Os tetrahedra. In the eighth O2- site, O2- is bonded to three Gd3+ and one Os5+ atom to form distorted OGd3Os tetrahedra that share corners with seven OGd3Os tetrahedra, corners with four OGd3Os trigonal pyramids, and edges with three OGd4 tetrahedra. In the ninth O2- site, O2- is bonded to three Gd3+ and one Os5+ atom to form distorted OGd3Os trigonal pyramids that share corners with seven OGd3Os tetrahedra, corners with two OGd3Os trigonal pyramids, and edges with three OGd4 tetrahedra. In the tenth O2- site, O2- is bonded to four Gd3+ atoms to form OGd4 tetrahedra that share corners with ten OGd3Os tetrahedra, corners with two equivalent OGd3Os trigonal pyramids, edges with two OGd4 tetrahedra, and edges with two OGd3Os trigonal pyramids. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to two Gd3+ and one Os5+ atom. In the twelfth O2- site, O2- is bonded to four Gd3+ atoms to form OGd4 tetrahedra that share corners with ten OGd3Os tetrahedra, corners with two equivalent OGd3Os trigonal pyramids, edges with two OGd4 tetrahedra, and edges with two OGd3Os trigonal pyramids. In the thirteenth O2- site, O2- is bonded to three Gd3+ and one Os5+ atom to form distorted OGd3Os trigonal pyramids that share corners with six OGd4 tetrahedra, corners with three OGd3Os trigonal pyramids, and edges with four OGd3Os tetrahedra. In the fourteenth O2- site, O2- is bonded to four Gd3+ atoms to form OGd4 tetrahedra that share corners with eight OGd4 tetrahedra, corners with four OGd3Os trigonal pyramids, edges with three OGd3Os tetrahedra, and an edgeedge with one OGd3Os trigonal pyramid.},
doi = {10.17188/1273790},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}