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Title: Materials Data on LiNd2HO3 by Materials Project

Abstract

LiNd2HO3 is (La,Ba)CuO4-derived structured and crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Li1+ is bonded to two equivalent H1- and four O2- atoms to form corner-sharing LiH2O4 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Li–H bond lengths are 1.75 Å. There are two shorter (1.86 Å) and two longer (2.24 Å) Li–O bond lengths. Nd3+ is bonded in a 9-coordinate geometry to two equivalent H1- and seven O2- atoms. Both Nd–H bond lengths are 2.54 Å. There are a spread of Nd–O bond distances ranging from 2.38–2.61 Å. H1- is bonded in a distorted linear geometry to two equivalent Li1+ and four equivalent Nd3+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+ and four equivalent Nd3+ atoms to form distorted OLi2Nd4 octahedra that share corners with fourteen OLi2Nd4 octahedra, edges with two equivalent OLi2Nd4 octahedra, and faces with four equivalent OLiNd5 octahedra. The corner-sharing octahedra tilt angles range from 0–52°. In the second O2- site, O2- is bonded to one Li1+ and five equivalent Nd3+ atoms to form distorted OLiNd5 octahedra that share corners with eleven OLi2Nd4 octahedra, edges with eight equivalent OLiNd5more » octahedra, and faces with two equivalent OLi2Nd4 octahedra. The corner-sharing octahedra tilt angles range from 0–52°.« less

Publication Date:
Other Number(s):
mp-24150
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; LiNd2HO3; H-Li-Nd-O
OSTI Identifier:
1199942
DOI:
https://doi.org/10.17188/1199942

Citation Formats

The Materials Project. Materials Data on LiNd2HO3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1199942.
The Materials Project. Materials Data on LiNd2HO3 by Materials Project. United States. doi:https://doi.org/10.17188/1199942
The Materials Project. 2020. "Materials Data on LiNd2HO3 by Materials Project". United States. doi:https://doi.org/10.17188/1199942. https://www.osti.gov/servlets/purl/1199942. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1199942,
title = {Materials Data on LiNd2HO3 by Materials Project},
author = {The Materials Project},
abstractNote = {LiNd2HO3 is (La,Ba)CuO4-derived structured and crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Li1+ is bonded to two equivalent H1- and four O2- atoms to form corner-sharing LiH2O4 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Li–H bond lengths are 1.75 Å. There are two shorter (1.86 Å) and two longer (2.24 Å) Li–O bond lengths. Nd3+ is bonded in a 9-coordinate geometry to two equivalent H1- and seven O2- atoms. Both Nd–H bond lengths are 2.54 Å. There are a spread of Nd–O bond distances ranging from 2.38–2.61 Å. H1- is bonded in a distorted linear geometry to two equivalent Li1+ and four equivalent Nd3+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+ and four equivalent Nd3+ atoms to form distorted OLi2Nd4 octahedra that share corners with fourteen OLi2Nd4 octahedra, edges with two equivalent OLi2Nd4 octahedra, and faces with four equivalent OLiNd5 octahedra. The corner-sharing octahedra tilt angles range from 0–52°. In the second O2- site, O2- is bonded to one Li1+ and five equivalent Nd3+ atoms to form distorted OLiNd5 octahedra that share corners with eleven OLi2Nd4 octahedra, edges with eight equivalent OLiNd5 octahedra, and faces with two equivalent OLi2Nd4 octahedra. The corner-sharing octahedra tilt angles range from 0–52°.},
doi = {10.17188/1199942},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}