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Title: Materials Data on NdTiO3 by Materials Project

Abstract

NdTiO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Nd2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.37–2.75 Å. Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 30–31°. There are two shorter (2.04 Å) and four longer (2.06 Å) Ti–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Nd2+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded to two equivalent Nd2+ and two equivalent Ti4+ atoms to form distorted corner-sharing ONd2Ti2 tetrahedra.

Publication Date:
Other Number(s):
mp-3119
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; NdTiO3; Nd-O-Ti
OSTI Identifier:
1205494
DOI:
10.17188/1205494

Citation Formats

The Materials Project. Materials Data on NdTiO3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1205494.
The Materials Project. Materials Data on NdTiO3 by Materials Project. United States. doi:10.17188/1205494.
The Materials Project. 2020. "Materials Data on NdTiO3 by Materials Project". United States. doi:10.17188/1205494. https://www.osti.gov/servlets/purl/1205494. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1205494,
title = {Materials Data on NdTiO3 by Materials Project},
author = {The Materials Project},
abstractNote = {NdTiO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Nd2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.37–2.75 Å. Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 30–31°. There are two shorter (2.04 Å) and four longer (2.06 Å) Ti–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Nd2+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded to two equivalent Nd2+ and two equivalent Ti4+ atoms to form distorted corner-sharing ONd2Ti2 tetrahedra.},
doi = {10.17188/1205494},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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