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Title: Materials Data on NdTiFe11H by Materials Project

Abstract

NdTiFe11H crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Nd is bonded in a distorted linear geometry to one Ti, ten Fe, and two equivalent H atoms. The Nd–Ti bond length is 3.18 Å. There are a spread of Nd–Fe bond distances ranging from 3.07–3.28 Å. Both Nd–H bond lengths are 2.38 Å. Ti is bonded in a 1-coordinate geometry to one Nd and thirteen Fe atoms. There are a spread of Ti–Fe bond distances ranging from 2.33–2.89 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded in a single-bond geometry to six Fe and one H atom. There are four shorter (2.44 Å) and two longer (2.58 Å) Fe–Fe bond lengths. The Fe–H bond length is 1.96 Å. In the second Fe site, Fe is bonded in a distorted single-bond geometry to two equivalent Ti, six Fe, and one H atom. There are four shorter (2.46 Å) and two longer (2.60 Å) Fe–Fe bond lengths. The Fe–H bond length is 1.95 Å. In the third Fe site, Fe is bonded in a distorted single-bond geometry to one Ti, six Fe, and one H atom. There are a spread of Fe–Femore » bond distances ranging from 2.42–2.63 Å. The Fe–H bond length is 1.93 Å. In the fourth Fe site, Fe is bonded to two equivalent Nd, one Ti, and nine Fe atoms to form distorted FeNd2TiFe9 cuboctahedra that share corners with ten equivalent FeNd2TiFe9 cuboctahedra, corners with two equivalent HNd2Fe4 octahedra, edges with four equivalent FeNd2TiFe9 cuboctahedra, faces with six equivalent FeNd2TiFe9 cuboctahedra, and faces with two equivalent HNd2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 68–69°. There are a spread of Fe–Fe bond distances ranging from 2.37–2.61 Å. In the fifth Fe site, Fe is bonded in a 1-coordinate geometry to one Ti and eight Fe atoms. All Fe–Fe bond lengths are 2.93 Å. In the sixth Fe site, Fe is bonded in a 12-coordinate geometry to one Nd, two equivalent Ti, and eleven Fe atoms. The Fe–Fe bond length is 2.42 Å. H is bonded to two equivalent Nd and four Fe atoms to form HNd2Fe4 octahedra that share corners with eight equivalent FeNd2TiFe9 cuboctahedra, corners with two equivalent HNd2Fe4 octahedra, and faces with eight equivalent FeNd2TiFe9 cuboctahedra. The corner-sharing octahedral tilt angles are 2°.« less

Publication Date:
Other Number(s):
mp-1220118
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; NdTiFe11H; Fe-H-Nd-Ti
OSTI Identifier:
1652013
DOI:
https://doi.org/10.17188/1652013

Citation Formats

The Materials Project. Materials Data on NdTiFe11H by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1652013.
The Materials Project. Materials Data on NdTiFe11H by Materials Project. United States. doi:https://doi.org/10.17188/1652013
The Materials Project. 2019. "Materials Data on NdTiFe11H by Materials Project". United States. doi:https://doi.org/10.17188/1652013. https://www.osti.gov/servlets/purl/1652013. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1652013,
title = {Materials Data on NdTiFe11H by Materials Project},
author = {The Materials Project},
abstractNote = {NdTiFe11H crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Nd is bonded in a distorted linear geometry to one Ti, ten Fe, and two equivalent H atoms. The Nd–Ti bond length is 3.18 Å. There are a spread of Nd–Fe bond distances ranging from 3.07–3.28 Å. Both Nd–H bond lengths are 2.38 Å. Ti is bonded in a 1-coordinate geometry to one Nd and thirteen Fe atoms. There are a spread of Ti–Fe bond distances ranging from 2.33–2.89 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded in a single-bond geometry to six Fe and one H atom. There are four shorter (2.44 Å) and two longer (2.58 Å) Fe–Fe bond lengths. The Fe–H bond length is 1.96 Å. In the second Fe site, Fe is bonded in a distorted single-bond geometry to two equivalent Ti, six Fe, and one H atom. There are four shorter (2.46 Å) and two longer (2.60 Å) Fe–Fe bond lengths. The Fe–H bond length is 1.95 Å. In the third Fe site, Fe is bonded in a distorted single-bond geometry to one Ti, six Fe, and one H atom. There are a spread of Fe–Fe bond distances ranging from 2.42–2.63 Å. The Fe–H bond length is 1.93 Å. In the fourth Fe site, Fe is bonded to two equivalent Nd, one Ti, and nine Fe atoms to form distorted FeNd2TiFe9 cuboctahedra that share corners with ten equivalent FeNd2TiFe9 cuboctahedra, corners with two equivalent HNd2Fe4 octahedra, edges with four equivalent FeNd2TiFe9 cuboctahedra, faces with six equivalent FeNd2TiFe9 cuboctahedra, and faces with two equivalent HNd2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 68–69°. There are a spread of Fe–Fe bond distances ranging from 2.37–2.61 Å. In the fifth Fe site, Fe is bonded in a 1-coordinate geometry to one Ti and eight Fe atoms. All Fe–Fe bond lengths are 2.93 Å. In the sixth Fe site, Fe is bonded in a 12-coordinate geometry to one Nd, two equivalent Ti, and eleven Fe atoms. The Fe–Fe bond length is 2.42 Å. H is bonded to two equivalent Nd and four Fe atoms to form HNd2Fe4 octahedra that share corners with eight equivalent FeNd2TiFe9 cuboctahedra, corners with two equivalent HNd2Fe4 octahedra, and faces with eight equivalent FeNd2TiFe9 cuboctahedra. The corner-sharing octahedral tilt angles are 2°.},
doi = {10.17188/1652013},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}