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Title: Materials Data on Tb4H9 by Materials Project

Abstract

Tb4H9 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are four inequivalent Tb sites. In the first Tb site, Tb is bonded in a distorted body-centered cubic geometry to ten H atoms. There are eight shorter (2.28 Å) and two longer (2.61 Å) Tb–H bond lengths. In the second Tb site, Tb is bonded in a distorted body-centered cubic geometry to ten H atoms. There are eight shorter (2.28 Å) and two longer (2.61 Å) Tb–H bond lengths. In the third Tb site, Tb is bonded in a distorted body-centered cubic geometry to nine H atoms. There are a spread of Tb–H bond distances ranging from 2.22–2.60 Å. In the fourth Tb site, Tb is bonded in a distorted body-centered cubic geometry to ten H atoms. There are eight shorter (2.28 Å) and two longer (2.61 Å) Tb–H bond lengths. There are two inequivalent H sites. In the first H site, H is bonded to four Tb atoms to form HTb4 tetrahedra that share corners with three equivalent HTb6 octahedra, corners with sixteen equivalent HTb4 tetrahedra, edges with six equivalent HTb4 tetrahedra, and a faceface with one HTb6 octahedra. The corner-sharing octahedra tilt angles range frommore » 54–56°. In the second H site, H is bonded to six Tb atoms to form HTb6 octahedra that share corners with four equivalent HTb6 octahedra, corners with twenty-four equivalent HTb4 tetrahedra, and faces with eight equivalent HTb4 tetrahedra. The corner-sharing octahedral tilt angles are 0°.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-32565
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; Tb4H9; H-Tb
OSTI Identifier:
1206308
DOI:
10.17188/1206308

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Tb4H9 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1206308.
Persson, Kristin, & Project, Materials. Materials Data on Tb4H9 by Materials Project. United States. doi:10.17188/1206308.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Tb4H9 by Materials Project". United States. doi:10.17188/1206308. https://www.osti.gov/servlets/purl/1206308. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1206308,
title = {Materials Data on Tb4H9 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Tb4H9 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are four inequivalent Tb sites. In the first Tb site, Tb is bonded in a distorted body-centered cubic geometry to ten H atoms. There are eight shorter (2.28 Å) and two longer (2.61 Å) Tb–H bond lengths. In the second Tb site, Tb is bonded in a distorted body-centered cubic geometry to ten H atoms. There are eight shorter (2.28 Å) and two longer (2.61 Å) Tb–H bond lengths. In the third Tb site, Tb is bonded in a distorted body-centered cubic geometry to nine H atoms. There are a spread of Tb–H bond distances ranging from 2.22–2.60 Å. In the fourth Tb site, Tb is bonded in a distorted body-centered cubic geometry to ten H atoms. There are eight shorter (2.28 Å) and two longer (2.61 Å) Tb–H bond lengths. There are two inequivalent H sites. In the first H site, H is bonded to four Tb atoms to form HTb4 tetrahedra that share corners with three equivalent HTb6 octahedra, corners with sixteen equivalent HTb4 tetrahedra, edges with six equivalent HTb4 tetrahedra, and a faceface with one HTb6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. In the second H site, H is bonded to six Tb atoms to form HTb6 octahedra that share corners with four equivalent HTb6 octahedra, corners with twenty-four equivalent HTb4 tetrahedra, and faces with eight equivalent HTb4 tetrahedra. The corner-sharing octahedral tilt angles are 0°.},
doi = {10.17188/1206308},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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