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Title: Materials Data on Na3PrTi2Nb2O12 by Materials Project

Abstract

Na3PrTi2Nb2O12 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.89 Å. In the second Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.45–2.72 Å. Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.44–2.63 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one NbO6 octahedra and corners with five equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 22–26°. There are a spread of Ti–O bond distances ranging from 1.85–2.19 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share a cornercorner with one TiO6 octahedra and corners with five equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 19–30°. There are a spread of Nb–O bond distances ranging from 1.90–2.14 Å. There are seven inequivalent O2- sites.more » In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+ and two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Pr3+ and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two equivalent Nb5+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+ and two equivalent Nb5+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+, one Pr3+, and two equivalent Ti4+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Na1+, one Ti4+, and one Nb5+ atom. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, two equivalent Pr3+, and two equivalent Ti4+ atoms.« less

Publication Date:
Other Number(s):
mp-1173713
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; Na3PrTi2Nb2O12; Na-Nb-O-Pr-Ti
OSTI Identifier:
1677280
DOI:
https://doi.org/10.17188/1677280

Citation Formats

The Materials Project. Materials Data on Na3PrTi2Nb2O12 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1677280.
The Materials Project. Materials Data on Na3PrTi2Nb2O12 by Materials Project. United States. doi:https://doi.org/10.17188/1677280
The Materials Project. 2019. "Materials Data on Na3PrTi2Nb2O12 by Materials Project". United States. doi:https://doi.org/10.17188/1677280. https://www.osti.gov/servlets/purl/1677280. Pub date:Fri Jan 11 00:00:00 EST 2019
@article{osti_1677280,
title = {Materials Data on Na3PrTi2Nb2O12 by Materials Project},
author = {The Materials Project},
abstractNote = {Na3PrTi2Nb2O12 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.89 Å. In the second Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.45–2.72 Å. Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.44–2.63 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one NbO6 octahedra and corners with five equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 22–26°. There are a spread of Ti–O bond distances ranging from 1.85–2.19 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share a cornercorner with one TiO6 octahedra and corners with five equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 19–30°. There are a spread of Nb–O bond distances ranging from 1.90–2.14 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+ and two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Pr3+ and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two equivalent Nb5+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+ and two equivalent Nb5+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+, one Pr3+, and two equivalent Ti4+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Na1+, one Ti4+, and one Nb5+ atom. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, two equivalent Pr3+, and two equivalent Ti4+ atoms.},
doi = {10.17188/1677280},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}