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Title: Materials Data on Ca19(Mg4H27)2 by Materials Project

Abstract

Ca19(Mg4H27)2 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded in a 8-coordinate geometry to eight H atoms. There are a spread of Ca–H bond distances ranging from 2.26–2.49 Å. In the second Ca site, Ca is bonded in a distorted q6 geometry to ten H atoms. There are four shorter (2.35 Å) and six longer (2.49 Å) Ca–H bond lengths. In the third Ca site, Ca is bonded to twelve equivalent H atoms to form CaH12 cuboctahedra that share faces with eight equivalent MgH6 octahedra. All Ca–H bond lengths are 2.50 Å. Mg is bonded to six H atoms to form MgH6 octahedra that share corners with three equivalent MgH6 octahedra and a faceface with one CaH12 cuboctahedra. The corner-sharing octahedral tilt angles are 35°. There is three shorter (1.95 Å) and three longer (2.02 Å) Mg–H bond length. There are four inequivalent H sites. In the first H site, H is bonded in a distorted see-saw-like geometry to four Ca atoms. In the second H site, H is bonded to four Ca atoms to form a mixture of edge and corner-sharing HCa4more » tetrahedra. In the third H site, H is bonded to three Ca and one Mg atom to form a mixture of distorted edge and corner-sharing HCa3Mg tetrahedra. In the fourth H site, H is bonded to two Ca and two equivalent Mg atoms to form distorted HCa2Mg2 tetrahedra that share corners with fourteen HCa4 tetrahedra and edges with seven HCa2Mg2 tetrahedra.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-734733
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; Ca19(Mg4H27)2; Ca-H-Mg
OSTI Identifier:
1287774
DOI:
10.17188/1287774

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Ca19(Mg4H27)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1287774.
Persson, Kristin, & Project, Materials. Materials Data on Ca19(Mg4H27)2 by Materials Project. United States. doi:10.17188/1287774.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Ca19(Mg4H27)2 by Materials Project". United States. doi:10.17188/1287774. https://www.osti.gov/servlets/purl/1287774. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1287774,
title = {Materials Data on Ca19(Mg4H27)2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Ca19(Mg4H27)2 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded in a 8-coordinate geometry to eight H atoms. There are a spread of Ca–H bond distances ranging from 2.26–2.49 Å. In the second Ca site, Ca is bonded in a distorted q6 geometry to ten H atoms. There are four shorter (2.35 Å) and six longer (2.49 Å) Ca–H bond lengths. In the third Ca site, Ca is bonded to twelve equivalent H atoms to form CaH12 cuboctahedra that share faces with eight equivalent MgH6 octahedra. All Ca–H bond lengths are 2.50 Å. Mg is bonded to six H atoms to form MgH6 octahedra that share corners with three equivalent MgH6 octahedra and a faceface with one CaH12 cuboctahedra. The corner-sharing octahedral tilt angles are 35°. There is three shorter (1.95 Å) and three longer (2.02 Å) Mg–H bond length. There are four inequivalent H sites. In the first H site, H is bonded in a distorted see-saw-like geometry to four Ca atoms. In the second H site, H is bonded to four Ca atoms to form a mixture of edge and corner-sharing HCa4 tetrahedra. In the third H site, H is bonded to three Ca and one Mg atom to form a mixture of distorted edge and corner-sharing HCa3Mg tetrahedra. In the fourth H site, H is bonded to two Ca and two equivalent Mg atoms to form distorted HCa2Mg2 tetrahedra that share corners with fourteen HCa4 tetrahedra and edges with seven HCa2Mg2 tetrahedra.},
doi = {10.17188/1287774},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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