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Title: Materials Data on Th6Mn23H16 by Materials Project

Abstract

Th6Mn23H16 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are three inequivalent Th sites. In the first Th site, Th is bonded in a 6-coordinate geometry to six H atoms. There are four shorter (2.36 Å) and two longer (2.58 Å) Th–H bond lengths. In the second Th site, Th is bonded in a 8-coordinate geometry to eight H atoms. There are a spread of Th–H bond distances ranging from 2.34–2.48 Å. In the third Th site, Th is bonded in a 6-coordinate geometry to six H atoms. There are four shorter (2.35 Å) and two longer (2.54 Å) Th–H bond lengths. There are five inequivalent Mn sites. In the first Mn site, Mn is bonded in an L-shaped geometry to two H atoms. There is one shorter (1.78 Å) and one longer (1.80 Å) Mn–H bond length. In the second Mn site, Mn is bonded in a square co-planar geometry to four equivalent H atoms. All Mn–H bond lengths are 2.31 Å. In the third Mn site, Mn is bonded in a linear geometry to two equivalent H atoms. Both Mn–H bond lengths are 2.14 Å. In the fourth Mn site, Mn is bonded inmore » a single-bond geometry to one H atom. The Mn–H bond length is 1.80 Å. In the fifth Mn site, Mn is bonded in a single-bond geometry to one H atom. The Mn–H bond length is 1.69 Å. There are three inequivalent H sites. In the first H site, H is bonded in a 5-coordinate geometry to two Th and three Mn atoms. In the second H site, H is bonded to two Th and four Mn atoms to form distorted HTh2Mn4 octahedra that share corners with two equivalent HTh2Mn4 octahedra, corners with eight equivalent HTh3Mn tetrahedra, and edges with two equivalent HTh2Mn4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third H site, H is bonded to three Th and one Mn atom to form HTh3Mn tetrahedra that share corners with four equivalent HTh2Mn4 octahedra, corners with three equivalent HTh3Mn tetrahedra, and edges with three equivalent HTh3Mn tetrahedra. The corner-sharing octahedra tilt angles range from 34–85°.« less

Authors:
Publication Date:
Other Number(s):
mp-1179303
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Th6Mn23H16; H-Mn-Th
OSTI Identifier:
1718711
DOI:
https://doi.org/10.17188/1718711

Citation Formats

The Materials Project. Materials Data on Th6Mn23H16 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1718711.
The Materials Project. Materials Data on Th6Mn23H16 by Materials Project. United States. doi:https://doi.org/10.17188/1718711
The Materials Project. 2020. "Materials Data on Th6Mn23H16 by Materials Project". United States. doi:https://doi.org/10.17188/1718711. https://www.osti.gov/servlets/purl/1718711. Pub date:Fri Jun 05 00:00:00 EDT 2020
@article{osti_1718711,
title = {Materials Data on Th6Mn23H16 by Materials Project},
author = {The Materials Project},
abstractNote = {Th6Mn23H16 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are three inequivalent Th sites. In the first Th site, Th is bonded in a 6-coordinate geometry to six H atoms. There are four shorter (2.36 Å) and two longer (2.58 Å) Th–H bond lengths. In the second Th site, Th is bonded in a 8-coordinate geometry to eight H atoms. There are a spread of Th–H bond distances ranging from 2.34–2.48 Å. In the third Th site, Th is bonded in a 6-coordinate geometry to six H atoms. There are four shorter (2.35 Å) and two longer (2.54 Å) Th–H bond lengths. There are five inequivalent Mn sites. In the first Mn site, Mn is bonded in an L-shaped geometry to two H atoms. There is one shorter (1.78 Å) and one longer (1.80 Å) Mn–H bond length. In the second Mn site, Mn is bonded in a square co-planar geometry to four equivalent H atoms. All Mn–H bond lengths are 2.31 Å. In the third Mn site, Mn is bonded in a linear geometry to two equivalent H atoms. Both Mn–H bond lengths are 2.14 Å. In the fourth Mn site, Mn is bonded in a single-bond geometry to one H atom. The Mn–H bond length is 1.80 Å. In the fifth Mn site, Mn is bonded in a single-bond geometry to one H atom. The Mn–H bond length is 1.69 Å. There are three inequivalent H sites. In the first H site, H is bonded in a 5-coordinate geometry to two Th and three Mn atoms. In the second H site, H is bonded to two Th and four Mn atoms to form distorted HTh2Mn4 octahedra that share corners with two equivalent HTh2Mn4 octahedra, corners with eight equivalent HTh3Mn tetrahedra, and edges with two equivalent HTh2Mn4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third H site, H is bonded to three Th and one Mn atom to form HTh3Mn tetrahedra that share corners with four equivalent HTh2Mn4 octahedra, corners with three equivalent HTh3Mn tetrahedra, and edges with three equivalent HTh3Mn tetrahedra. The corner-sharing octahedra tilt angles range from 34–85°.},
doi = {10.17188/1718711},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}