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Title: Materials Data on NdOsO4 by Materials Project

Abstract

NdOsO4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.41–2.79 Å. In the second Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Nd–O bond distances ranging from 2.33–2.51 Å. There are two inequivalent Os5+ sites. In the first Os5+ site, Os5+ is bonded to six O2- atoms to form corner-sharing OsO6 octahedra. The corner-sharing octahedra tilt angles range from 27–43°. There are a spread of Os–O bond distances ranging from 1.92–2.05 Å. In the second Os5+ site, Os5+ is bonded to six O2- atoms to form corner-sharing OsO6 octahedra. The corner-sharing octahedra tilt angles range from 27–43°. There are a spread of Os–O bond distances ranging from 1.90–2.04 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one Os5+ atom. In the second O2- site, O2- is bonded to three Nd3+ and one Os5+ atom to form a mixture of edgemore » and corner-sharing ONd3Os tetrahedra. In the third O2- site, O2- is bonded to three Nd3+ and one Os5+ atom to form a mixture of distorted edge and corner-sharing ONd3Os tetrahedra. In the fourth O2- site, O2- is bonded to three Nd3+ and one Os5+ atom to form a mixture of distorted edge and corner-sharing ONd3Os trigonal pyramids. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+ and two Os5+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nd3+ and two Os5+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+ and two Os5+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+ and two Os5+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-621994
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; NdOsO4; Nd-O-Os
OSTI Identifier:
1278079
DOI:
10.17188/1278079

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on NdOsO4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1278079.
Persson, Kristin, & Project, Materials. Materials Data on NdOsO4 by Materials Project. United States. doi:10.17188/1278079.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on NdOsO4 by Materials Project". United States. doi:10.17188/1278079. https://www.osti.gov/servlets/purl/1278079. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1278079,
title = {Materials Data on NdOsO4 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {NdOsO4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.41–2.79 Å. In the second Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Nd–O bond distances ranging from 2.33–2.51 Å. There are two inequivalent Os5+ sites. In the first Os5+ site, Os5+ is bonded to six O2- atoms to form corner-sharing OsO6 octahedra. The corner-sharing octahedra tilt angles range from 27–43°. There are a spread of Os–O bond distances ranging from 1.92–2.05 Å. In the second Os5+ site, Os5+ is bonded to six O2- atoms to form corner-sharing OsO6 octahedra. The corner-sharing octahedra tilt angles range from 27–43°. There are a spread of Os–O bond distances ranging from 1.90–2.04 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one Os5+ atom. In the second O2- site, O2- is bonded to three Nd3+ and one Os5+ atom to form a mixture of edge and corner-sharing ONd3Os tetrahedra. In the third O2- site, O2- is bonded to three Nd3+ and one Os5+ atom to form a mixture of distorted edge and corner-sharing ONd3Os tetrahedra. In the fourth O2- site, O2- is bonded to three Nd3+ and one Os5+ atom to form a mixture of distorted edge and corner-sharing ONd3Os trigonal pyramids. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+ and two Os5+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nd3+ and two Os5+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+ and two Os5+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+ and two Os5+ atoms.},
doi = {10.17188/1278079},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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