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Title: Materials Data on Mg4B8H31 by Materials Project

Abstract

Mg4B8H31 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded to eight H atoms to form distorted MgH8 hexagonal bipyramids that share edges with four BH4 tetrahedra. There are a spread of Mg–H bond distances ranging from 2.04–2.10 Å. In the second Mg site, Mg is bonded in a 8-coordinate geometry to one B and seven H atoms. The Mg–B bond length is 2.47 Å. There are a spread of Mg–H bond distances ranging from 2.03–2.24 Å. In the third Mg site, Mg is bonded in a distorted body-centered cubic geometry to eight H atoms. There are a spread of Mg–H bond distances ranging from 2.07–2.24 Å. In the fourth Mg site, Mg is bonded in a body-centered cubic geometry to eight H atoms. There are five shorter (2.08 Å) and three longer (2.09 Å) Mg–H bond lengths. There are eight inequivalent B sites. In the first B site, B is bonded in a tetrahedral geometry to four H atoms. There is two shorter (1.22 Å) and two longer (1.23 Å) B–H bond length. In the second B site, B is bonded in amore » trigonal planar geometry to one Mg and three H atoms. There is two shorter (1.21 Å) and one longer (1.22 Å) B–H bond length. In the third B site, B is bonded in a tetrahedral geometry to four H atoms. There is two shorter (1.22 Å) and two longer (1.23 Å) B–H bond length. In the fourth B site, B is bonded to four H atoms to form BH4 tetrahedra that share an edgeedge with one MgH8 hexagonal bipyramid. There is two shorter (1.22 Å) and two longer (1.23 Å) B–H bond length. In the fifth B site, B is bonded to four H atoms to form BH4 tetrahedra that share an edgeedge with one MgH8 hexagonal bipyramid. There is two shorter (1.22 Å) and two longer (1.23 Å) B–H bond length. In the sixth B site, B is bonded to four H atoms to form BH4 tetrahedra that share an edgeedge with one MgH8 hexagonal bipyramid. There is two shorter (1.22 Å) and two longer (1.23 Å) B–H bond length. In the seventh B site, B is bonded to four H atoms to form BH4 tetrahedra that share an edgeedge with one MgH8 hexagonal bipyramid. There is three shorter (1.22 Å) and one longer (1.23 Å) B–H bond length. In the eighth B site, B is bonded in a tetrahedral geometry to four H atoms. There is two shorter (1.22 Å) and two longer (1.23 Å) B–H bond length. There are thirty-one inequivalent H sites. In the first H site, H is bonded in an L-shaped geometry to one Mg and one B atom. In the second H site, H is bonded in an L-shaped geometry to one Mg and one B atom. In the third H site, H is bonded in an L-shaped geometry to one Mg and one B atom. In the fourth H site, H is bonded in an L-shaped geometry to one Mg and one B atom. In the fifth H site, H is bonded in an L-shaped geometry to one Mg and one B atom. In the sixth H site, H is bonded in an L-shaped geometry to one Mg and one B atom. In the seventh H site, H is bonded in an L-shaped geometry to one Mg and one B atom. In the eighth H site, H is bonded in an L-shaped geometry to one Mg and one B atom. In the ninth H site, H is bonded in a distorted L-shaped geometry to one Mg and one B atom. In the tenth H site, H is bonded in an L-shaped geometry to one Mg and one B atom. In the eleventh H site, H is bonded in an L-shaped geometry to one Mg and one B atom. In the twelfth H site, H is bonded in an L-shaped geometry to one Mg and one B atom. In the thirteenth H site, H is bonded in an L-shaped geometry to one Mg and one B atom. In the fourteenth H site, H is bonded in an L-shaped geometry to one Mg and one B atom. In the fifteenth H site, H is bonded in an L-shaped geometry to one Mg and one B atom. In the sixteenth H site, H is bonded in a distorted L-shaped geometry to one Mg and one B atom. In the seventeenth H site, H is bonded in an L-shaped geometry to one Mg and one B atom. In the eighteenth H site, H is bonded in an L-shaped geometry to one Mg and one B atom. In the nineteenth H site, H is bonded in an L-shaped geometry to one Mg and one B atom. In the twentieth H site, H is bonded in a distorted L-shaped geometry to one Mg and one B atom. In the twenty-first H site, H is bonded in an L-shaped geometry to one Mg and one B atom. In the twenty-second H site, H is bonded in an L-shaped geometry to one Mg and one B atom. In the twenty-third H site, H is bonded in an L-shaped geometry to one Mg and one B atom. In the twenty-fourth H site, H is bonded in an L-shaped geometry to one Mg and one B atom. In the twenty-fifth H site, H is bonded in an L-shaped geometry to one Mg and one B atom. In the twenty-sixth H site, H is bonded in an L-shaped geometry to one Mg and one B atom. In the twenty-seventh H site, H is bonded in an L-shaped geometry to one Mg and one B atom. In the twenty-eighth H site, H is bonded in an L-shaped geometry to one Mg and one B atom. In the twenty-ninth H site, H is bonded in an L-shaped geometry to one Mg and one B atom. In the thirtieth H site, H is bonded in an L-shaped geometry to one Mg and one B atom. In the thirty-first H site, H is bonded in an L-shaped geometry to one Mg and one B atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1201512
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; Mg4B8H31; B-H-Mg
OSTI Identifier:
1666610
DOI:
https://doi.org/10.17188/1666610

Citation Formats

The Materials Project. Materials Data on Mg4B8H31 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1666610.
The Materials Project. Materials Data on Mg4B8H31 by Materials Project. United States. doi:https://doi.org/10.17188/1666610
The Materials Project. 2019. "Materials Data on Mg4B8H31 by Materials Project". United States. doi:https://doi.org/10.17188/1666610. https://www.osti.gov/servlets/purl/1666610. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1666610,
title = {Materials Data on Mg4B8H31 by Materials Project},
author = {The Materials Project},
abstractNote = {Mg4B8H31 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded to eight H atoms to form distorted MgH8 hexagonal bipyramids that share edges with four BH4 tetrahedra. There are a spread of Mg–H bond distances ranging from 2.04–2.10 Å. In the second Mg site, Mg is bonded in a 8-coordinate geometry to one B and seven H atoms. The Mg–B bond length is 2.47 Å. There are a spread of Mg–H bond distances ranging from 2.03–2.24 Å. In the third Mg site, Mg is bonded in a distorted body-centered cubic geometry to eight H atoms. There are a spread of Mg–H bond distances ranging from 2.07–2.24 Å. In the fourth Mg site, Mg is bonded in a body-centered cubic geometry to eight H atoms. There are five shorter (2.08 Å) and three longer (2.09 Å) Mg–H bond lengths. There are eight inequivalent B sites. In the first B site, B is bonded in a tetrahedral geometry to four H atoms. There is two shorter (1.22 Å) and two longer (1.23 Å) B–H bond length. In the second B site, B is bonded in a trigonal planar geometry to one Mg and three H atoms. There is two shorter (1.21 Å) and one longer (1.22 Å) B–H bond length. In the third B site, B is bonded in a tetrahedral geometry to four H atoms. There is two shorter (1.22 Å) and two longer (1.23 Å) B–H bond length. In the fourth B site, B is bonded to four H atoms to form BH4 tetrahedra that share an edgeedge with one MgH8 hexagonal bipyramid. There is two shorter (1.22 Å) and two longer (1.23 Å) B–H bond length. In the fifth B site, B is bonded to four H atoms to form BH4 tetrahedra that share an edgeedge with one MgH8 hexagonal bipyramid. There is two shorter (1.22 Å) and two longer (1.23 Å) B–H bond length. In the sixth B site, B is bonded to four H atoms to form BH4 tetrahedra that share an edgeedge with one MgH8 hexagonal bipyramid. There is two shorter (1.22 Å) and two longer (1.23 Å) B–H bond length. In the seventh B site, B is bonded to four H atoms to form BH4 tetrahedra that share an edgeedge with one MgH8 hexagonal bipyramid. There is three shorter (1.22 Å) and one longer (1.23 Å) B–H bond length. In the eighth B site, B is bonded in a tetrahedral geometry to four H atoms. There is two shorter (1.22 Å) and two longer (1.23 Å) B–H bond length. There are thirty-one inequivalent H sites. In the first H site, H is bonded in an L-shaped geometry to one Mg and one B atom. In the second H site, H is bonded in an L-shaped geometry to one Mg and one B atom. In the third H site, H is bonded in an L-shaped geometry to one Mg and one B atom. In the fourth H site, H is bonded in an L-shaped geometry to one Mg and one B atom. In the fifth H site, H is bonded in an L-shaped geometry to one Mg and one B atom. In the sixth H site, H is bonded in an L-shaped geometry to one Mg and one B atom. In the seventh H site, H is bonded in an L-shaped geometry to one Mg and one B atom. In the eighth H site, H is bonded in an L-shaped geometry to one Mg and one B atom. In the ninth H site, H is bonded in a distorted L-shaped geometry to one Mg and one B atom. In the tenth H site, H is bonded in an L-shaped geometry to one Mg and one B atom. In the eleventh H site, H is bonded in an L-shaped geometry to one Mg and one B atom. In the twelfth H site, H is bonded in an L-shaped geometry to one Mg and one B atom. In the thirteenth H site, H is bonded in an L-shaped geometry to one Mg and one B atom. In the fourteenth H site, H is bonded in an L-shaped geometry to one Mg and one B atom. In the fifteenth H site, H is bonded in an L-shaped geometry to one Mg and one B atom. In the sixteenth H site, H is bonded in a distorted L-shaped geometry to one Mg and one B atom. In the seventeenth H site, H is bonded in an L-shaped geometry to one Mg and one B atom. In the eighteenth H site, H is bonded in an L-shaped geometry to one Mg and one B atom. In the nineteenth H site, H is bonded in an L-shaped geometry to one Mg and one B atom. In the twentieth H site, H is bonded in a distorted L-shaped geometry to one Mg and one B atom. In the twenty-first H site, H is bonded in an L-shaped geometry to one Mg and one B atom. In the twenty-second H site, H is bonded in an L-shaped geometry to one Mg and one B atom. In the twenty-third H site, H is bonded in an L-shaped geometry to one Mg and one B atom. In the twenty-fourth H site, H is bonded in an L-shaped geometry to one Mg and one B atom. In the twenty-fifth H site, H is bonded in an L-shaped geometry to one Mg and one B atom. In the twenty-sixth H site, H is bonded in an L-shaped geometry to one Mg and one B atom. In the twenty-seventh H site, H is bonded in an L-shaped geometry to one Mg and one B atom. In the twenty-eighth H site, H is bonded in an L-shaped geometry to one Mg and one B atom. In the twenty-ninth H site, H is bonded in an L-shaped geometry to one Mg and one B atom. In the thirtieth H site, H is bonded in an L-shaped geometry to one Mg and one B atom. In the thirty-first H site, H is bonded in an L-shaped geometry to one Mg and one B atom.},
doi = {10.17188/1666610},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}