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Title: Materials Data on AlB3H14N by Materials Project

Abstract

AlB3NH13AlB3NH15 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four AlB3NH13 clusters and four AlB3NH15 clusters. In each AlB3NH13 cluster, Al3+ is bonded to one N2- and six H+0.57+ atoms to form distorted AlH6N pentagonal bipyramids that share edges with three BH4 tetrahedra. The Al–N bond length is 1.95 Å. There are a spread of Al–H bond distances ranging from 1.80–1.88 Å. There are three inequivalent B3- sites. In the first B3- site, B3- is bonded to four H+0.57+ atoms to form BH4 tetrahedra that share an edgeedge with one AlH6N pentagonal bipyramid. There are a spread of B–H bond distances ranging from 1.20–1.26 Å. In the second B3- site, B3- is bonded to four H+0.57+ atoms to form BH4 tetrahedra that share an edgeedge with one AlH6N pentagonal bipyramid. There are a spread of B–H bond distances ranging from 1.20–1.25 Å. In the third B3- site, B3- is bonded to four H+0.57+ atoms to form BH4 tetrahedra that share an edgeedge with one AlH6N pentagonal bipyramid. There are a spread of B–H bond distances ranging from 1.21–1.25 Å. N2- is bonded in a bent 150 degrees geometry to one Al3+ and one H+0.57+more » atom. The N–H bond length is 1.03 Å. There are thirteen inequivalent H+0.57+ sites. In the first H+0.57+ site, H+0.57+ is bonded in a single-bond geometry to one B3- atom. In the second H+0.57+ site, H+0.57+ is bonded in an L-shaped geometry to one Al3+ and one B3- atom. In the third H+0.57+ site, H+0.57+ is bonded in a single-bond geometry to one B3- atom. In the fourth H+0.57+ site, H+0.57+ is bonded in an L-shaped geometry to one Al3+ and one B3- atom. In the fifth H+0.57+ site, H+0.57+ is bonded in a single-bond geometry to one N2- atom. In the sixth H+0.57+ site, H+0.57+ is bonded in an L-shaped geometry to one Al3+ and one B3- atom. In the seventh H+0.57+ site, H+0.57+ is bonded in an L-shaped geometry to one Al3+ and one B3- atom. In the eighth H+0.57+ site, H+0.57+ is bonded in a single-bond geometry to one B3- atom. In the ninth H+0.57+ site, H+0.57+ is bonded in a single-bond geometry to one B3- atom. In the tenth H+0.57+ site, H+0.57+ is bonded in a single-bond geometry to one B3- atom. In the eleventh H+0.57+ site, H+0.57+ is bonded in a single-bond geometry to one B3- atom. In the twelfth H+0.57+ site, H+0.57+ is bonded in an L-shaped geometry to one Al3+ and one B3- atom. In the thirteenth H+0.57+ site, H+0.57+ is bonded in an L-shaped geometry to one Al3+ and one B3- atom. In each AlB3NH15 cluster, Al3+ is bonded to one N2- and six H+0.57+ atoms to form AlH6N pentagonal bipyramids that share edges with three BH4 tetrahedra. The Al–N bond length is 1.99 Å. There are a spread of Al–H bond distances ranging from 1.81–1.94 Å. There are three inequivalent B3- sites. In the first B3- site, B3- is bonded to four H+0.57+ atoms to form BH4 tetrahedra that share an edgeedge with one AlH6N pentagonal bipyramid. There is two shorter (1.21 Å) and two longer (1.25 Å) B–H bond length. In the second B3- site, B3- is bonded to four H+0.57+ atoms to form BH4 tetrahedra that share an edgeedge with one AlH6N pentagonal bipyramid. There are a spread of B–H bond distances ranging from 1.20–1.26 Å. In the third B3- site, B3- is bonded to four H+0.57+ atoms to form BH4 tetrahedra that share an edgeedge with one AlH6N pentagonal bipyramid. There are a spread of B–H bond distances ranging from 1.21–1.25 Å. N2- is bonded in a distorted tetrahedral geometry to one Al3+ and three H+0.57+ atoms. All N–H bond lengths are 1.03 Å. There are fifteen inequivalent H+0.57+ sites. In the first H+0.57+ site, H+0.57+ is bonded in an L-shaped geometry to one Al3+ and one B3- atom. In the second H+0.57+ site, H+0.57+ is bonded in a single-bond geometry to one B3- atom. In the third H+0.57+ site, H+0.57+ is bonded in an L-shaped geometry to one Al3+ and one B3- atom. In the fourth H+0.57+ site, H+0.57+ is bonded in an L-shaped geometry to one Al3+ and one B3- atom. In the fifth H+0.57+ site, H+0.57+ is bonded in a single-bond geometry to one B3- atom. In the sixth H+0.57+ site, H+0.57+ is bonded in an L-shaped geometry to one Al3+ and one B3- atom. In the seventh H+0.57+ site, H+0.57+ is bonded in a single-bond geometry to one N2- atom. In the eighth H+0.57+ site, H+0.57+ is bonded in a single-bond geometry to one B3- atom. In the ninth H+0.57+ site, H+0.57+ is bonded in a single-bond geometry to one N2- atom. In the tenth H+0.57+ site, H+0.57+ is bonded in a single-bond geometry to one B3- atom. In the eleventh H+0.57+ site, H+0.57+ is bonded in a single-bond geometry to one N2- atom. In the twelfth H+0.57+ site, H+0.57+ is bonded in a single-bond geometry to one B3- atom. In the thirteenth H+0.57+ site, H+0.57+ is bonded in an L-shaped geometry to one Al3+ and one B3- atom. In the fourteenth H+0.57+ site, H+0.57+ is bonded in a single-bond geometry to one B3- atom. In the fifteenth H+0.57+ site, H+0.57+ is bonded in an L-shaped geometry to one Al3+ and one B3- atom.« less

Publication Date:
Other Number(s):
mp-706662
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; AlB3H14N; Al-B-H-N
OSTI Identifier:
1286251
DOI:
https://doi.org/10.17188/1286251

Citation Formats

The Materials Project. Materials Data on AlB3H14N by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1286251.
The Materials Project. Materials Data on AlB3H14N by Materials Project. United States. doi:https://doi.org/10.17188/1286251
The Materials Project. 2020. "Materials Data on AlB3H14N by Materials Project". United States. doi:https://doi.org/10.17188/1286251. https://www.osti.gov/servlets/purl/1286251. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1286251,
title = {Materials Data on AlB3H14N by Materials Project},
author = {The Materials Project},
abstractNote = {AlB3NH13AlB3NH15 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four AlB3NH13 clusters and four AlB3NH15 clusters. In each AlB3NH13 cluster, Al3+ is bonded to one N2- and six H+0.57+ atoms to form distorted AlH6N pentagonal bipyramids that share edges with three BH4 tetrahedra. The Al–N bond length is 1.95 Å. There are a spread of Al–H bond distances ranging from 1.80–1.88 Å. There are three inequivalent B3- sites. In the first B3- site, B3- is bonded to four H+0.57+ atoms to form BH4 tetrahedra that share an edgeedge with one AlH6N pentagonal bipyramid. There are a spread of B–H bond distances ranging from 1.20–1.26 Å. In the second B3- site, B3- is bonded to four H+0.57+ atoms to form BH4 tetrahedra that share an edgeedge with one AlH6N pentagonal bipyramid. There are a spread of B–H bond distances ranging from 1.20–1.25 Å. In the third B3- site, B3- is bonded to four H+0.57+ atoms to form BH4 tetrahedra that share an edgeedge with one AlH6N pentagonal bipyramid. There are a spread of B–H bond distances ranging from 1.21–1.25 Å. N2- is bonded in a bent 150 degrees geometry to one Al3+ and one H+0.57+ atom. The N–H bond length is 1.03 Å. There are thirteen inequivalent H+0.57+ sites. In the first H+0.57+ site, H+0.57+ is bonded in a single-bond geometry to one B3- atom. In the second H+0.57+ site, H+0.57+ is bonded in an L-shaped geometry to one Al3+ and one B3- atom. In the third H+0.57+ site, H+0.57+ is bonded in a single-bond geometry to one B3- atom. In the fourth H+0.57+ site, H+0.57+ is bonded in an L-shaped geometry to one Al3+ and one B3- atom. In the fifth H+0.57+ site, H+0.57+ is bonded in a single-bond geometry to one N2- atom. In the sixth H+0.57+ site, H+0.57+ is bonded in an L-shaped geometry to one Al3+ and one B3- atom. In the seventh H+0.57+ site, H+0.57+ is bonded in an L-shaped geometry to one Al3+ and one B3- atom. In the eighth H+0.57+ site, H+0.57+ is bonded in a single-bond geometry to one B3- atom. In the ninth H+0.57+ site, H+0.57+ is bonded in a single-bond geometry to one B3- atom. In the tenth H+0.57+ site, H+0.57+ is bonded in a single-bond geometry to one B3- atom. In the eleventh H+0.57+ site, H+0.57+ is bonded in a single-bond geometry to one B3- atom. In the twelfth H+0.57+ site, H+0.57+ is bonded in an L-shaped geometry to one Al3+ and one B3- atom. In the thirteenth H+0.57+ site, H+0.57+ is bonded in an L-shaped geometry to one Al3+ and one B3- atom. In each AlB3NH15 cluster, Al3+ is bonded to one N2- and six H+0.57+ atoms to form AlH6N pentagonal bipyramids that share edges with three BH4 tetrahedra. The Al–N bond length is 1.99 Å. There are a spread of Al–H bond distances ranging from 1.81–1.94 Å. There are three inequivalent B3- sites. In the first B3- site, B3- is bonded to four H+0.57+ atoms to form BH4 tetrahedra that share an edgeedge with one AlH6N pentagonal bipyramid. There is two shorter (1.21 Å) and two longer (1.25 Å) B–H bond length. In the second B3- site, B3- is bonded to four H+0.57+ atoms to form BH4 tetrahedra that share an edgeedge with one AlH6N pentagonal bipyramid. There are a spread of B–H bond distances ranging from 1.20–1.26 Å. In the third B3- site, B3- is bonded to four H+0.57+ atoms to form BH4 tetrahedra that share an edgeedge with one AlH6N pentagonal bipyramid. There are a spread of B–H bond distances ranging from 1.21–1.25 Å. N2- is bonded in a distorted tetrahedral geometry to one Al3+ and three H+0.57+ atoms. All N–H bond lengths are 1.03 Å. There are fifteen inequivalent H+0.57+ sites. In the first H+0.57+ site, H+0.57+ is bonded in an L-shaped geometry to one Al3+ and one B3- atom. In the second H+0.57+ site, H+0.57+ is bonded in a single-bond geometry to one B3- atom. In the third H+0.57+ site, H+0.57+ is bonded in an L-shaped geometry to one Al3+ and one B3- atom. In the fourth H+0.57+ site, H+0.57+ is bonded in an L-shaped geometry to one Al3+ and one B3- atom. In the fifth H+0.57+ site, H+0.57+ is bonded in a single-bond geometry to one B3- atom. In the sixth H+0.57+ site, H+0.57+ is bonded in an L-shaped geometry to one Al3+ and one B3- atom. In the seventh H+0.57+ site, H+0.57+ is bonded in a single-bond geometry to one N2- atom. In the eighth H+0.57+ site, H+0.57+ is bonded in a single-bond geometry to one B3- atom. In the ninth H+0.57+ site, H+0.57+ is bonded in a single-bond geometry to one N2- atom. In the tenth H+0.57+ site, H+0.57+ is bonded in a single-bond geometry to one B3- atom. In the eleventh H+0.57+ site, H+0.57+ is bonded in a single-bond geometry to one N2- atom. In the twelfth H+0.57+ site, H+0.57+ is bonded in a single-bond geometry to one B3- atom. In the thirteenth H+0.57+ site, H+0.57+ is bonded in an L-shaped geometry to one Al3+ and one B3- atom. In the fourteenth H+0.57+ site, H+0.57+ is bonded in a single-bond geometry to one B3- atom. In the fifteenth H+0.57+ site, H+0.57+ is bonded in an L-shaped geometry to one Al3+ and one B3- atom.},
doi = {10.17188/1286251},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}