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Title: Materials Data on NaPrTiO4 by Materials Project

Abstract

NaPrTiO4 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Na1+ is bonded to five equivalent O2- atoms to form a mixture of distorted corner and edge-sharing NaO5 square pyramids. There are one shorter (2.34 Å) and four longer (2.67 Å) Na–O bond lengths. Pr3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pr–O bond distances ranging from 2.35–2.72 Å. Ti4+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.77–2.63 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Pr3+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to five equivalent Pr3+ and one Ti4+ atom. In the third O2- site, O2- is bonded to five equivalent Na1+ and one Ti4+ atom to form a mixture of distorted corner and edge-sharing ONa5Ti octahedra. The corner-sharing octahedral tilt angles are 5°.

Publication Date:
Other Number(s):
mp-1104533
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; NaPrTiO4; Na-O-Pr-Ti
OSTI Identifier:
1682649
DOI:
https://doi.org/10.17188/1682649

Citation Formats

The Materials Project. Materials Data on NaPrTiO4 by Materials Project. United States: N. p., 2018. Web. doi:10.17188/1682649.
The Materials Project. Materials Data on NaPrTiO4 by Materials Project. United States. doi:https://doi.org/10.17188/1682649
The Materials Project. 2018. "Materials Data on NaPrTiO4 by Materials Project". United States. doi:https://doi.org/10.17188/1682649. https://www.osti.gov/servlets/purl/1682649. Pub date:Wed Jul 18 00:00:00 EDT 2018
@article{osti_1682649,
title = {Materials Data on NaPrTiO4 by Materials Project},
author = {The Materials Project},
abstractNote = {NaPrTiO4 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Na1+ is bonded to five equivalent O2- atoms to form a mixture of distorted corner and edge-sharing NaO5 square pyramids. There are one shorter (2.34 Å) and four longer (2.67 Å) Na–O bond lengths. Pr3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pr–O bond distances ranging from 2.35–2.72 Å. Ti4+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.77–2.63 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Pr3+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to five equivalent Pr3+ and one Ti4+ atom. In the third O2- site, O2- is bonded to five equivalent Na1+ and one Ti4+ atom to form a mixture of distorted corner and edge-sharing ONa5Ti octahedra. The corner-sharing octahedral tilt angles are 5°.},
doi = {10.17188/1682649},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2018},
month = {7}
}