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Title: Materials Data on Nd2NbInO7 by Materials Project

Abstract

Nd2NbInO7 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded to eight O2- atoms to form distorted NdO8 hexagonal bipyramids that share edges with two equivalent NdO8 hexagonal bipyramids, edges with two equivalent InO6 octahedra, and edges with four equivalent NbO6 octahedra. There are a spread of Nd–O bond distances ranging from 2.29–2.76 Å. In the second Nd3+ site, Nd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.36–2.63 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four equivalent InO6 octahedra, and edges with four equivalent NdO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 38–52°. There are four shorter (2.01 Å) and two longer (2.03 Å) Nb–O bond lengths. In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with two equivalent InO6 octahedra, corners with four equivalent NbO6 octahedra, and edges with two equivalent NdO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 52–60°. There are two shorter (2.16more » Å) and four longer (2.21 Å) In–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Nd3+ and two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded to two equivalent Nd3+ and two equivalent In3+ atoms to form ONd2In2 tetrahedra that share corners with six ONd2In2 tetrahedra and an edgeedge with one ONd4 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+, one Nb5+, and one In3+ atom. In the fourth O2- site, O2- is bonded to four Nd3+ atoms to form a mixture of edge and corner-sharing ONd4 tetrahedra.« less

Publication Date:
Other Number(s):
mp-1220555
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; Nd2NbInO7; In-Nb-Nd-O
OSTI Identifier:
1676899
DOI:
https://doi.org/10.17188/1676899

Citation Formats

The Materials Project. Materials Data on Nd2NbInO7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1676899.
The Materials Project. Materials Data on Nd2NbInO7 by Materials Project. United States. doi:https://doi.org/10.17188/1676899
The Materials Project. 2020. "Materials Data on Nd2NbInO7 by Materials Project". United States. doi:https://doi.org/10.17188/1676899. https://www.osti.gov/servlets/purl/1676899. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1676899,
title = {Materials Data on Nd2NbInO7 by Materials Project},
author = {The Materials Project},
abstractNote = {Nd2NbInO7 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded to eight O2- atoms to form distorted NdO8 hexagonal bipyramids that share edges with two equivalent NdO8 hexagonal bipyramids, edges with two equivalent InO6 octahedra, and edges with four equivalent NbO6 octahedra. There are a spread of Nd–O bond distances ranging from 2.29–2.76 Å. In the second Nd3+ site, Nd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.36–2.63 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four equivalent InO6 octahedra, and edges with four equivalent NdO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 38–52°. There are four shorter (2.01 Å) and two longer (2.03 Å) Nb–O bond lengths. In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with two equivalent InO6 octahedra, corners with four equivalent NbO6 octahedra, and edges with two equivalent NdO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 52–60°. There are two shorter (2.16 Å) and four longer (2.21 Å) In–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Nd3+ and two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded to two equivalent Nd3+ and two equivalent In3+ atoms to form ONd2In2 tetrahedra that share corners with six ONd2In2 tetrahedra and an edgeedge with one ONd4 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+, one Nb5+, and one In3+ atom. In the fourth O2- site, O2- is bonded to four Nd3+ atoms to form a mixture of edge and corner-sharing ONd4 tetrahedra.},
doi = {10.17188/1676899},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}