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Title: Materials Data on BaNdInO4 by Materials Project

Abstract

NdBaInO4 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.44 Å. Nd3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nd–O bond distances ranging from 2.30–2.60 Å. In3+ is bonded to six O2- atoms to form corner-sharing InO6 octahedra. The corner-sharing octahedra tilt angles range from 14–20°. There are a spread of In–O bond distances ranging from 2.12–2.36 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ba2+, one Nd3+, and two equivalent In3+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Ba2+ and two equivalent In3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, three equivalent Nd3+, and one In3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Nd3+, and one In3+ atom.

Publication Date:
Other Number(s):
mp-1192583
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; BaNdInO4; Ba-In-Nd-O
OSTI Identifier:
1715055
DOI:
https://doi.org/10.17188/1715055

Citation Formats

The Materials Project. Materials Data on BaNdInO4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1715055.
The Materials Project. Materials Data on BaNdInO4 by Materials Project. United States. doi:https://doi.org/10.17188/1715055
The Materials Project. 2020. "Materials Data on BaNdInO4 by Materials Project". United States. doi:https://doi.org/10.17188/1715055. https://www.osti.gov/servlets/purl/1715055. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1715055,
title = {Materials Data on BaNdInO4 by Materials Project},
author = {The Materials Project},
abstractNote = {NdBaInO4 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.44 Å. Nd3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nd–O bond distances ranging from 2.30–2.60 Å. In3+ is bonded to six O2- atoms to form corner-sharing InO6 octahedra. The corner-sharing octahedra tilt angles range from 14–20°. There are a spread of In–O bond distances ranging from 2.12–2.36 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ba2+, one Nd3+, and two equivalent In3+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Ba2+ and two equivalent In3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, three equivalent Nd3+, and one In3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Nd3+, and one In3+ atom.},
doi = {10.17188/1715055},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}