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Title: Materials Data on GaH15(C2N)2 by Materials Project

Abstract

GaC4NH13NH2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four ammonia molecules and four GaC4NH13 clusters. In each GaC4NH13 cluster, Ga3+ is bonded to three C3- and one N3- atom to form GaC3N tetrahedra that share a cornercorner with one CH3N tetrahedra. All Ga–C bond lengths are 2.00 Å. The Ga–N bond length is 2.24 Å. There are four inequivalent C3- sites. In the first C3- site, C3- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one GaC3N tetrahedra. The C–N bond length is 1.47 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the second C3- site, C3- is bonded to one Ga3+ and three H1+ atoms to form distorted corner-sharing CGaH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the third C3- site, C3- is bonded to one Ga3+ and three H1+ atoms to form distorted corner-sharing CGaH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the fourth C3- site, C3- is bonded to one Ga3+ and three H1+ atoms to form distorted corner-sharing CGaH3 tetrahedra. All C–H bond lengths are 1.10 Å.more » N3- is bonded in a 1-coordinate geometry to one Ga3+, one C3-, and one H1+ atom. The N–H bond length is 1.03 Å. There are thirteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C3- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C3- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C3- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C3- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C3- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C3- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C3- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one C3- atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1203731
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; GaH15(C2N)2; C-Ga-H-N
OSTI Identifier:
1734047
DOI:
https://doi.org/10.17188/1734047

Citation Formats

The Materials Project. Materials Data on GaH15(C2N)2 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1734047.
The Materials Project. Materials Data on GaH15(C2N)2 by Materials Project. United States. doi:https://doi.org/10.17188/1734047
The Materials Project. 2019. "Materials Data on GaH15(C2N)2 by Materials Project". United States. doi:https://doi.org/10.17188/1734047. https://www.osti.gov/servlets/purl/1734047. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1734047,
title = {Materials Data on GaH15(C2N)2 by Materials Project},
author = {The Materials Project},
abstractNote = {GaC4NH13NH2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four ammonia molecules and four GaC4NH13 clusters. In each GaC4NH13 cluster, Ga3+ is bonded to three C3- and one N3- atom to form GaC3N tetrahedra that share a cornercorner with one CH3N tetrahedra. All Ga–C bond lengths are 2.00 Å. The Ga–N bond length is 2.24 Å. There are four inequivalent C3- sites. In the first C3- site, C3- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one GaC3N tetrahedra. The C–N bond length is 1.47 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the second C3- site, C3- is bonded to one Ga3+ and three H1+ atoms to form distorted corner-sharing CGaH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the third C3- site, C3- is bonded to one Ga3+ and three H1+ atoms to form distorted corner-sharing CGaH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the fourth C3- site, C3- is bonded to one Ga3+ and three H1+ atoms to form distorted corner-sharing CGaH3 tetrahedra. All C–H bond lengths are 1.10 Å. N3- is bonded in a 1-coordinate geometry to one Ga3+, one C3-, and one H1+ atom. The N–H bond length is 1.03 Å. There are thirteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C3- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C3- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C3- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C3- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C3- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C3- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C3- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one C3- atom.},
doi = {10.17188/1734047},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}