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Title: Materials Data on Mg2B4H15 by Materials Project

Abstract

Mg2B4H15 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 in a 8-coordinate geometry to eight H atoms. There are a spread of Mg–H bond distances ranging from 1.95–2.20 Å. In the second Mg site, Mg is bonded in a 8-coordinate geometry to eight H atoms. There are a spread of Mg–H bond distances ranging from 2.02–2.18 Å. In the third Mg site, Mg is bonded in a 6-coordinate geometry to six H atoms. There are a spread of Mg–H bond distances ranging from 1.96–2.05 Å. In the fourth Mg site, Mg is bonded in a 8-coordinate geometry to eight H atoms. There are a spread of Mg–H bond distances ranging from 1.95–2.21 Å. There are eight inequivalent B sites. In the first B site, B is bonded in a tetrahedral geometry to four H atoms. There is one shorter (1.22 Å) and three longer (1.23 Å) B–H bond length. In the second B site, B is bonded in a distorted trigonal non-coplanar geometry to three H atoms. There are a spread of B–H bond distances ranging from 1.22–1.25 Å. In the third Bmore » 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 in a distorted trigonal non-coplanar geometry to three H atoms. There are a spread of B–H bond distances ranging from 1.23–1.25 Å. In the fifth 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 sixth B site, B is bonded in a tetrahedral geometry to four H atoms. There is one shorter (1.20 Å) and three longer (1.24 Å) B–H bond length. In the seventh B site, B is bonded in a tetrahedral geometry to four H atoms. There is one shorter (1.20 Å) and three longer (1.24 Å) B–H bond length. In the eighth B site, B is bonded in a tetrahedral geometry to four H atoms. There is one shorter (1.22 Å) and three longer (1.23 Å) B–H bond length. There are thirty 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 a distorted L-shaped geometry to one Mg and one B atom. In the fourth H site, H is bonded in a distorted single-bond geometry to two Mg and one B atom. In the fifth H site, H is bonded in a single-bond geometry to 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 a distorted 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 an 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 a water-like geometry to one Mg and one B atom. In the twelfth H site, H is bonded in a water-like 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 a distorted single-bond 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 a distorted 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 an 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 a water-like geometry to one Mg and one B atom. In the twenty-fourth H site, H is bonded in a water-like 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 a single-bond geometry to one B atom. In the twenty-eighth H site, H is bonded in a distorted single-bond geometry to two 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.« less

Publication Date:
Other Number(s):
mp-1204358
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; Mg2B4H15; B-H-Mg
OSTI Identifier:
1676719
DOI:
https://doi.org/10.17188/1676719

Citation Formats

The Materials Project. Materials Data on Mg2B4H15 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1676719.
The Materials Project. Materials Data on Mg2B4H15 by Materials Project. United States. doi:https://doi.org/10.17188/1676719
The Materials Project. 2019. "Materials Data on Mg2B4H15 by Materials Project". United States. doi:https://doi.org/10.17188/1676719. https://www.osti.gov/servlets/purl/1676719. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1676719,
title = {Materials Data on Mg2B4H15 by Materials Project},
author = {The Materials Project},
abstractNote = {Mg2B4H15 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 in a 8-coordinate geometry to eight H atoms. There are a spread of Mg–H bond distances ranging from 1.95–2.20 Å. In the second Mg site, Mg is bonded in a 8-coordinate geometry to eight H atoms. There are a spread of Mg–H bond distances ranging from 2.02–2.18 Å. In the third Mg site, Mg is bonded in a 6-coordinate geometry to six H atoms. There are a spread of Mg–H bond distances ranging from 1.96–2.05 Å. In the fourth Mg site, Mg is bonded in a 8-coordinate geometry to eight H atoms. There are a spread of Mg–H bond distances ranging from 1.95–2.21 Å. There are eight inequivalent B sites. In the first B site, B is bonded in a tetrahedral geometry to four H atoms. There is one shorter (1.22 Å) and three longer (1.23 Å) B–H bond length. In the second B site, B is bonded in a distorted trigonal non-coplanar geometry to three H atoms. There are a spread of B–H bond distances ranging from 1.22–1.25 Å. 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 in a distorted trigonal non-coplanar geometry to three H atoms. There are a spread of B–H bond distances ranging from 1.23–1.25 Å. In the fifth 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 sixth B site, B is bonded in a tetrahedral geometry to four H atoms. There is one shorter (1.20 Å) and three longer (1.24 Å) B–H bond length. In the seventh B site, B is bonded in a tetrahedral geometry to four H atoms. There is one shorter (1.20 Å) and three longer (1.24 Å) B–H bond length. In the eighth B site, B is bonded in a tetrahedral geometry to four H atoms. There is one shorter (1.22 Å) and three longer (1.23 Å) B–H bond length. There are thirty 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 a distorted L-shaped geometry to one Mg and one B atom. In the fourth H site, H is bonded in a distorted single-bond geometry to two Mg and one B atom. In the fifth H site, H is bonded in a single-bond geometry to 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 a distorted 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 an 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 a water-like geometry to one Mg and one B atom. In the twelfth H site, H is bonded in a water-like 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 a distorted single-bond 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 a distorted 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 an 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 a water-like geometry to one Mg and one B atom. In the twenty-fourth H site, H is bonded in a water-like 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 a single-bond geometry to one B atom. In the twenty-eighth H site, H is bonded in a distorted single-bond geometry to two 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.},
doi = {10.17188/1676719},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}