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Title: Materials Data on MgB4(H10N)2 by Materials Project

Abstract

MgB4(NH10)2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of four MgB4(NH10)2 clusters. Mg2+ is bonded to eight H+0.80+ 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 1.97–2.11 Å. There are four inequivalent B3- sites. In the first B3- site, B3- is bonded to four H+0.80+ atoms to form BH4 tetrahedra that share an edgeedge with one MgH8 hexagonal bipyramid. There is two shorter (1.22 Å) and two longer (1.24 Å) B–H bond length. In the second B3- site, B3- is bonded to four H+0.80+ atoms to form BH4 tetrahedra that share an edgeedge with one MgH8 hexagonal bipyramid. There are a spread of B–H bond distances ranging from 1.21–1.25 Å. In the third B3- site, B3- is bonded to one N3- and three H+0.80+ atoms to form BH3N tetrahedra that share an edgeedge with one MgH8 hexagonal bipyramid. The B–N bond length is 1.58 Å. There is one shorter (1.21 Å) and two longer (1.23 Å) B–H bond length. In the fourth B3- site, B3- is bonded to one N3- and three H+0.80+ atoms to form BH3N tetrahedramore » that share an edgeedge with one MgH8 hexagonal bipyramid. The B–N bond length is 1.59 Å. There is one shorter (1.21 Å) and two longer (1.23 Å) B–H bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a tetrahedral geometry to one B3- and three H+0.80+ atoms. All N–H bond lengths are 1.03 Å. In the second N3- site, N3- is bonded in a tetrahedral geometry to one B3- and three H+0.80+ atoms. All N–H bond lengths are 1.03 Å. There are twenty inequivalent H+0.80+ sites. In the first H+0.80+ site, H+0.80+ is bonded in a single-bond geometry to one N3- atom. In the second H+0.80+ site, H+0.80+ is bonded in a single-bond geometry to one N3- atom. In the third H+0.80+ site, H+0.80+ is bonded in a single-bond geometry to one N3- atom. In the fourth H+0.80+ site, H+0.80+ is bonded in a single-bond geometry to one N3- atom. In the fifth H+0.80+ site, H+0.80+ is bonded in a single-bond geometry to one N3- atom. In the sixth H+0.80+ site, H+0.80+ is bonded in a single-bond geometry to one N3- atom. In the seventh H+0.80+ site, H+0.80+ is bonded in an L-shaped geometry to one Mg2+ and one B3- atom. In the eighth H+0.80+ site, H+0.80+ is bonded in a single-bond geometry to one B3- atom. In the ninth H+0.80+ site, H+0.80+ is bonded in an L-shaped geometry to one Mg2+ and one B3- atom. In the tenth H+0.80+ site, H+0.80+ is bonded in a single-bond geometry to one B3- atom. In the eleventh H+0.80+ site, H+0.80+ is bonded in a single-bond geometry to one B3- atom. In the twelfth H+0.80+ site, H+0.80+ is bonded in an L-shaped geometry to one Mg2+ and one B3- atom. In the thirteenth H+0.80+ site, H+0.80+ is bonded in a single-bond geometry to one B3- atom. In the fourteenth H+0.80+ site, H+0.80+ is bonded in an L-shaped geometry to one Mg2+ and one B3- atom. In the fifteenth H+0.80+ site, H+0.80+ is bonded in an L-shaped geometry to one Mg2+ and one B3- atom. In the sixteenth H+0.80+ site, H+0.80+ is bonded in a distorted L-shaped geometry to one Mg2+ and one B3- atom. In the seventeenth H+0.80+ site, H+0.80+ is bonded in a single-bond geometry to one B3- atom. In the eighteenth H+0.80+ site, H+0.80+ is bonded in an L-shaped geometry to one Mg2+ and one B3- atom. In the nineteenth H+0.80+ site, H+0.80+ is bonded in a single-bond geometry to one B3- atom. In the twentieth H+0.80+ site, H+0.80+ is bonded in a distorted L-shaped geometry to one Mg2+ and one B3- atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1199691
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; MgB4(H10N)2; B-H-Mg-N
OSTI Identifier:
1751777
DOI:
https://doi.org/10.17188/1751777

Citation Formats

The Materials Project. Materials Data on MgB4(H10N)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1751777.
The Materials Project. Materials Data on MgB4(H10N)2 by Materials Project. United States. doi:https://doi.org/10.17188/1751777
The Materials Project. 2020. "Materials Data on MgB4(H10N)2 by Materials Project". United States. doi:https://doi.org/10.17188/1751777. https://www.osti.gov/servlets/purl/1751777. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1751777,
title = {Materials Data on MgB4(H10N)2 by Materials Project},
author = {The Materials Project},
abstractNote = {MgB4(NH10)2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of four MgB4(NH10)2 clusters. Mg2+ is bonded to eight H+0.80+ 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 1.97–2.11 Å. There are four inequivalent B3- sites. In the first B3- site, B3- is bonded to four H+0.80+ atoms to form BH4 tetrahedra that share an edgeedge with one MgH8 hexagonal bipyramid. There is two shorter (1.22 Å) and two longer (1.24 Å) B–H bond length. In the second B3- site, B3- is bonded to four H+0.80+ atoms to form BH4 tetrahedra that share an edgeedge with one MgH8 hexagonal bipyramid. There are a spread of B–H bond distances ranging from 1.21–1.25 Å. In the third B3- site, B3- is bonded to one N3- and three H+0.80+ atoms to form BH3N tetrahedra that share an edgeedge with one MgH8 hexagonal bipyramid. The B–N bond length is 1.58 Å. There is one shorter (1.21 Å) and two longer (1.23 Å) B–H bond length. In the fourth B3- site, B3- is bonded to one N3- and three H+0.80+ atoms to form BH3N tetrahedra that share an edgeedge with one MgH8 hexagonal bipyramid. The B–N bond length is 1.59 Å. There is one shorter (1.21 Å) and two longer (1.23 Å) B–H bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a tetrahedral geometry to one B3- and three H+0.80+ atoms. All N–H bond lengths are 1.03 Å. In the second N3- site, N3- is bonded in a tetrahedral geometry to one B3- and three H+0.80+ atoms. All N–H bond lengths are 1.03 Å. There are twenty inequivalent H+0.80+ sites. In the first H+0.80+ site, H+0.80+ is bonded in a single-bond geometry to one N3- atom. In the second H+0.80+ site, H+0.80+ is bonded in a single-bond geometry to one N3- atom. In the third H+0.80+ site, H+0.80+ is bonded in a single-bond geometry to one N3- atom. In the fourth H+0.80+ site, H+0.80+ is bonded in a single-bond geometry to one N3- atom. In the fifth H+0.80+ site, H+0.80+ is bonded in a single-bond geometry to one N3- atom. In the sixth H+0.80+ site, H+0.80+ is bonded in a single-bond geometry to one N3- atom. In the seventh H+0.80+ site, H+0.80+ is bonded in an L-shaped geometry to one Mg2+ and one B3- atom. In the eighth H+0.80+ site, H+0.80+ is bonded in a single-bond geometry to one B3- atom. In the ninth H+0.80+ site, H+0.80+ is bonded in an L-shaped geometry to one Mg2+ and one B3- atom. In the tenth H+0.80+ site, H+0.80+ is bonded in a single-bond geometry to one B3- atom. In the eleventh H+0.80+ site, H+0.80+ is bonded in a single-bond geometry to one B3- atom. In the twelfth H+0.80+ site, H+0.80+ is bonded in an L-shaped geometry to one Mg2+ and one B3- atom. In the thirteenth H+0.80+ site, H+0.80+ is bonded in a single-bond geometry to one B3- atom. In the fourteenth H+0.80+ site, H+0.80+ is bonded in an L-shaped geometry to one Mg2+ and one B3- atom. In the fifteenth H+0.80+ site, H+0.80+ is bonded in an L-shaped geometry to one Mg2+ and one B3- atom. In the sixteenth H+0.80+ site, H+0.80+ is bonded in a distorted L-shaped geometry to one Mg2+ and one B3- atom. In the seventeenth H+0.80+ site, H+0.80+ is bonded in a single-bond geometry to one B3- atom. In the eighteenth H+0.80+ site, H+0.80+ is bonded in an L-shaped geometry to one Mg2+ and one B3- atom. In the nineteenth H+0.80+ site, H+0.80+ is bonded in a single-bond geometry to one B3- atom. In the twentieth H+0.80+ site, H+0.80+ is bonded in a distorted L-shaped geometry to one Mg2+ and one B3- atom.},
doi = {10.17188/1751777},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}