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Title: Materials Data on Y3NbO7 by Materials Project

Abstract

Y3NbO7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six O2- atoms to form distorted corner-sharing YO6 octahedra. The corner-sharing octahedra tilt angles range from 68–69°. There are a spread of Y–O bond distances ranging from 2.27–2.32 Å. In the second Y3+ site, Y3+ is bonded to six O2- atoms to form distorted corner-sharing YO6 octahedra. The corner-sharing octahedra tilt angles range from 68–69°. There are a spread of Y–O bond distances ranging from 2.25–2.32 Å. In the third Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.11–2.48 Å. In the fourth Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.12–2.48 Å. In the fifth Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.10–2.54 Å. In the sixth Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–Omore » bond distances ranging from 2.10–2.52 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nb–O bond distances ranging from 1.97–2.57 Å. In the second Nb5+ site, Nb5+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nb–O bond distances ranging from 1.98–2.56 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded to four Y3+ atoms to form a mixture of corner and edge-sharing OY4 tetrahedra. In the second O2- site, O2- is bonded to three Y3+ and one Nb5+ atom to form distorted OY3Nb tetrahedra that share corners with eight OY4 tetrahedra and edges with three OY3Nb tetrahedra. In the third O2- site, O2- is bonded to four Y3+ atoms to form OY4 tetrahedra that share corners with ten OY4 tetrahedra and edges with three OY3Nb tetrahedra. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Y3+ and two Nb5+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Y3+ and one Nb5+ atom. In the sixth O2- site, O2- is bonded to three Y3+ and one Nb5+ atom to form OY3Nb tetrahedra that share corners with ten OY3Nb tetrahedra and an edgeedge with one OY4 tetrahedra. In the seventh O2- site, O2- is bonded to three Y3+ and one Nb5+ atom to form a mixture of corner and edge-sharing OY3Nb tetrahedra. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Nb5+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Y3+ and two Nb5+ atoms. In the tenth O2- site, O2- is bonded to three Y3+ and one Nb5+ atom to form distorted OY3Nb tetrahedra that share corners with eight OY4 tetrahedra and edges with three OY3Nb tetrahedra. In the eleventh O2- site, O2- is bonded to three Y3+ and one Nb5+ atom to form OY3Nb tetrahedra that share corners with nine OY3Nb tetrahedra and edges with three OY4 tetrahedra. In the twelfth O2- site, O2- is bonded to three Y3+ and one Nb5+ atom to form distorted OY3Nb tetrahedra that share corners with nine OY4 tetrahedra and edges with three OY3Nb tetrahedra. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Y3+ and two Nb5+ atoms. In the fourteenth O2- site, O2- is bonded to three Y3+ and one Nb5+ atom to form distorted OY3Nb tetrahedra that share corners with nine OY3Nb tetrahedra and edges with three OY4 tetrahedra.« less

Authors:
Publication Date:
Other Number(s):
mp-676261
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; Y3NbO7; Nb-O-Y
OSTI Identifier:
1282980
DOI:
https://doi.org/10.17188/1282980

Citation Formats

The Materials Project. Materials Data on Y3NbO7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1282980.
The Materials Project. Materials Data on Y3NbO7 by Materials Project. United States. doi:https://doi.org/10.17188/1282980
The Materials Project. 2020. "Materials Data on Y3NbO7 by Materials Project". United States. doi:https://doi.org/10.17188/1282980. https://www.osti.gov/servlets/purl/1282980. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1282980,
title = {Materials Data on Y3NbO7 by Materials Project},
author = {The Materials Project},
abstractNote = {Y3NbO7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six O2- atoms to form distorted corner-sharing YO6 octahedra. The corner-sharing octahedra tilt angles range from 68–69°. There are a spread of Y–O bond distances ranging from 2.27–2.32 Å. In the second Y3+ site, Y3+ is bonded to six O2- atoms to form distorted corner-sharing YO6 octahedra. The corner-sharing octahedra tilt angles range from 68–69°. There are a spread of Y–O bond distances ranging from 2.25–2.32 Å. In the third Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.11–2.48 Å. In the fourth Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.12–2.48 Å. In the fifth Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.10–2.54 Å. In the sixth Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.10–2.52 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nb–O bond distances ranging from 1.97–2.57 Å. In the second Nb5+ site, Nb5+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nb–O bond distances ranging from 1.98–2.56 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded to four Y3+ atoms to form a mixture of corner and edge-sharing OY4 tetrahedra. In the second O2- site, O2- is bonded to three Y3+ and one Nb5+ atom to form distorted OY3Nb tetrahedra that share corners with eight OY4 tetrahedra and edges with three OY3Nb tetrahedra. In the third O2- site, O2- is bonded to four Y3+ atoms to form OY4 tetrahedra that share corners with ten OY4 tetrahedra and edges with three OY3Nb tetrahedra. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Y3+ and two Nb5+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Y3+ and one Nb5+ atom. In the sixth O2- site, O2- is bonded to three Y3+ and one Nb5+ atom to form OY3Nb tetrahedra that share corners with ten OY3Nb tetrahedra and an edgeedge with one OY4 tetrahedra. In the seventh O2- site, O2- is bonded to three Y3+ and one Nb5+ atom to form a mixture of corner and edge-sharing OY3Nb tetrahedra. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Nb5+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Y3+ and two Nb5+ atoms. In the tenth O2- site, O2- is bonded to three Y3+ and one Nb5+ atom to form distorted OY3Nb tetrahedra that share corners with eight OY4 tetrahedra and edges with three OY3Nb tetrahedra. In the eleventh O2- site, O2- is bonded to three Y3+ and one Nb5+ atom to form OY3Nb tetrahedra that share corners with nine OY3Nb tetrahedra and edges with three OY4 tetrahedra. In the twelfth O2- site, O2- is bonded to three Y3+ and one Nb5+ atom to form distorted OY3Nb tetrahedra that share corners with nine OY4 tetrahedra and edges with three OY3Nb tetrahedra. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Y3+ and two Nb5+ atoms. In the fourteenth O2- site, O2- is bonded to three Y3+ and one Nb5+ atom to form distorted OY3Nb tetrahedra that share corners with nine OY3Nb tetrahedra and edges with three OY4 tetrahedra.},
doi = {10.17188/1282980},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}