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Title: Materials Data on Nd3TaO7 by Materials Project

Abstract

Nd3TaO7 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first 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 2.40–2.75 Å. In the second Nd3+ site, Nd3+ is bonded to seven O2- atoms to form distorted NdO7 pentagonal bipyramids that share corners with two equivalent TaO6 octahedra, a cornercorner with one NdO7 pentagonal bipyramid, edges with two equivalent TaO6 octahedra, and edges with three equivalent NdO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 45–46°. There are a spread of Nd–O bond distances ranging from 2.31–2.62 Å. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with four equivalent NdO7 pentagonal bipyramids, and edges with four equivalent NdO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 36°. There are four shorter (2.00 Å) and two longer (2.03 Å) Ta–O bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Nd3+ and two equivalent Ta5+ atoms. In the second O2-more » site, O2- is bonded to four Nd3+ atoms to form a mixture of corner and edge-sharing ONd4 tetrahedra. In the third O2- site, O2- is bonded to four Nd3+ atoms to form a mixture of corner and edge-sharing ONd4 tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Nd3+ and one Ta5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Nd3+ and one Ta5+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-31417
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Nd3TaO7; Nd-O-Ta
OSTI Identifier:
1205642
DOI:
https://doi.org/10.17188/1205642

Citation Formats

The Materials Project. Materials Data on Nd3TaO7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1205642.
The Materials Project. Materials Data on Nd3TaO7 by Materials Project. United States. doi:https://doi.org/10.17188/1205642
The Materials Project. 2020. "Materials Data on Nd3TaO7 by Materials Project". United States. doi:https://doi.org/10.17188/1205642. https://www.osti.gov/servlets/purl/1205642. Pub date:Fri Jul 17 00:00:00 EDT 2020
@article{osti_1205642,
title = {Materials Data on Nd3TaO7 by Materials Project},
author = {The Materials Project},
abstractNote = {Nd3TaO7 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first 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 2.40–2.75 Å. In the second Nd3+ site, Nd3+ is bonded to seven O2- atoms to form distorted NdO7 pentagonal bipyramids that share corners with two equivalent TaO6 octahedra, a cornercorner with one NdO7 pentagonal bipyramid, edges with two equivalent TaO6 octahedra, and edges with three equivalent NdO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 45–46°. There are a spread of Nd–O bond distances ranging from 2.31–2.62 Å. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with four equivalent NdO7 pentagonal bipyramids, and edges with four equivalent NdO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 36°. There are four shorter (2.00 Å) and two longer (2.03 Å) Ta–O bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Nd3+ and two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded to four Nd3+ atoms to form a mixture of corner and edge-sharing ONd4 tetrahedra. In the third O2- site, O2- is bonded to four Nd3+ atoms to form a mixture of corner and edge-sharing ONd4 tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Nd3+ and one Ta5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Nd3+ and one Ta5+ atom.},
doi = {10.17188/1205642},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}