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Title: Materials Data on Pr2ScNbO7 by Materials Project

Abstract

Pr2ScNbO7 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded to eight O2- atoms to form distorted PrO8 hexagonal bipyramids that share edges with two equivalent PrO8 hexagonal bipyramids, edges with two equivalent ScO6 octahedra, and edges with four equivalent NbO6 octahedra. There are a spread of Pr–O bond distances ranging from 2.29–2.69 Å. In the second Pr3+ site, Pr3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.34–2.65 Å. Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with two equivalent ScO6 octahedra, corners with four equivalent NbO6 octahedra, and edges with two equivalent PrO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 49–55°. There are two shorter (2.12 Å) and four longer (2.15 Å) Sc–O bond lengths. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four equivalent ScO6 octahedra, and edges with four equivalent PrO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 43–49°. There are four shorter (2.01more » Å) and two longer (2.05 Å) Nb–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Pr3+ and two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded to two equivalent Pr3+ and two equivalent Sc3+ atoms to form distorted OPr2Sc2 tetrahedra that share corners with six OPr2Sc2 tetrahedra and an edgeedge with one OPr4 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Pr3+, one Sc3+, and one Nb5+ atom. In the fourth O2- site, O2- is bonded to four Pr3+ atoms to form a mixture of corner and edge-sharing OPr4 tetrahedra.« less

Publication Date:
Other Number(s):
mp-1219870
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; Pr2ScNbO7; Nb-O-Pr-Sc
OSTI Identifier:
1722285
DOI:
https://doi.org/10.17188/1722285

Citation Formats

The Materials Project. Materials Data on Pr2ScNbO7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1722285.
The Materials Project. Materials Data on Pr2ScNbO7 by Materials Project. United States. doi:https://doi.org/10.17188/1722285
The Materials Project. 2020. "Materials Data on Pr2ScNbO7 by Materials Project". United States. doi:https://doi.org/10.17188/1722285. https://www.osti.gov/servlets/purl/1722285. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1722285,
title = {Materials Data on Pr2ScNbO7 by Materials Project},
author = {The Materials Project},
abstractNote = {Pr2ScNbO7 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded to eight O2- atoms to form distorted PrO8 hexagonal bipyramids that share edges with two equivalent PrO8 hexagonal bipyramids, edges with two equivalent ScO6 octahedra, and edges with four equivalent NbO6 octahedra. There are a spread of Pr–O bond distances ranging from 2.29–2.69 Å. In the second Pr3+ site, Pr3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.34–2.65 Å. Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with two equivalent ScO6 octahedra, corners with four equivalent NbO6 octahedra, and edges with two equivalent PrO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 49–55°. There are two shorter (2.12 Å) and four longer (2.15 Å) Sc–O bond lengths. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four equivalent ScO6 octahedra, and edges with four equivalent PrO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 43–49°. There are four shorter (2.01 Å) and two longer (2.05 Å) Nb–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Pr3+ and two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded to two equivalent Pr3+ and two equivalent Sc3+ atoms to form distorted OPr2Sc2 tetrahedra that share corners with six OPr2Sc2 tetrahedra and an edgeedge with one OPr4 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Pr3+, one Sc3+, and one Nb5+ atom. In the fourth O2- site, O2- is bonded to four Pr3+ atoms to form a mixture of corner and edge-sharing OPr4 tetrahedra.},
doi = {10.17188/1722285},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}