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Title: Materials Data on NpTiO3 by Materials Project

Abstract

NpTiO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Np3+ is bonded to twelve equivalent O2- atoms to form NpO12 cuboctahedra that share corners with twelve equivalent NpO12 cuboctahedra, faces with six equivalent NpO12 cuboctahedra, and faces with eight equivalent TiO6 octahedra. All Np–O bond lengths are 2.77 Å. Ti3+ is bonded to six equivalent O2- atoms to form TiO6 octahedra that share corners with six equivalent TiO6 octahedra and faces with eight equivalent NpO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ti–O bond lengths are 1.96 Å. O2- is bonded in a distorted linear geometry to four equivalent Np3+ and two equivalent Ti3+ atoms.

Publication Date:
Other Number(s):
mp-977152
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; NpTiO3; Np-O-Ti
OSTI Identifier:
1315516
DOI:
10.17188/1315516

Citation Formats

The Materials Project. Materials Data on NpTiO3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1315516.
The Materials Project. Materials Data on NpTiO3 by Materials Project. United States. doi:10.17188/1315516.
The Materials Project. 2020. "Materials Data on NpTiO3 by Materials Project". United States. doi:10.17188/1315516. https://www.osti.gov/servlets/purl/1315516. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1315516,
title = {Materials Data on NpTiO3 by Materials Project},
author = {The Materials Project},
abstractNote = {NpTiO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Np3+ is bonded to twelve equivalent O2- atoms to form NpO12 cuboctahedra that share corners with twelve equivalent NpO12 cuboctahedra, faces with six equivalent NpO12 cuboctahedra, and faces with eight equivalent TiO6 octahedra. All Np–O bond lengths are 2.77 Å. Ti3+ is bonded to six equivalent O2- atoms to form TiO6 octahedra that share corners with six equivalent TiO6 octahedra and faces with eight equivalent NpO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ti–O bond lengths are 1.96 Å. O2- is bonded in a distorted linear geometry to four equivalent Np3+ and two equivalent Ti3+ atoms.},
doi = {10.17188/1315516},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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