U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on GaP2H15C5(NO4)2 by Materials Project
Abstract
GaC5P2H15(NO4)2 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with four PO4 tetrahedra. There is two shorter (1.84 Å) and two longer (1.86 Å) Ga–O bond length. There are three inequivalent C+1.20- sites. In the first C+1.20- site, C+1.20- is bonded in a distorted trigonal non-coplanar geometry to one N3- and two H1+ atoms. The C–N bond length is 1.50 Å. Both C–H bond lengths are 1.10 Å. In the second C+1.20- site, C+1.20- is bonded in a distorted trigonal non-coplanar geometry to one N3- and two H1+ atoms. The C–N bond length is 1.49 Å. Both C–H bond lengths are 1.10 Å. In the third C+1.20- site, C+1.20- is bonded in a tetrahedral geometry to one N3- and three H1+ atoms. The C–N bond length is 1.48 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent GaO4 tetrahedra. There are a spread of P–O bond distances ranging frommore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1202565
- 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; GaP2H15C5(NO4)2; C-Ga-H-N-O-P
- OSTI Identifier:
- 1691108
- DOI:
- https://doi.org/10.17188/1691108
Citation Formats
The Materials Project. Materials Data on GaP2H15C5(NO4)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1691108.
The Materials Project. Materials Data on GaP2H15C5(NO4)2 by Materials Project. United States. doi:https://doi.org/10.17188/1691108
The Materials Project. 2020.
"Materials Data on GaP2H15C5(NO4)2 by Materials Project". United States. doi:https://doi.org/10.17188/1691108. https://www.osti.gov/servlets/purl/1691108. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1691108,
title = {Materials Data on GaP2H15C5(NO4)2 by Materials Project},
author = {The Materials Project},
abstractNote = {GaC5P2H15(NO4)2 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with four PO4 tetrahedra. There is two shorter (1.84 Å) and two longer (1.86 Å) Ga–O bond length. There are three inequivalent C+1.20- sites. In the first C+1.20- site, C+1.20- is bonded in a distorted trigonal non-coplanar geometry to one N3- and two H1+ atoms. The C–N bond length is 1.50 Å. Both C–H bond lengths are 1.10 Å. In the second C+1.20- site, C+1.20- is bonded in a distorted trigonal non-coplanar geometry to one N3- and two H1+ atoms. The C–N bond length is 1.49 Å. Both C–H bond lengths are 1.10 Å. In the third C+1.20- site, C+1.20- is bonded in a tetrahedral geometry to one N3- and three H1+ atoms. The C–N bond length is 1.48 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent GaO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent GaO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a tetrahedral geometry to three C+1.20- and one H1+ atom. The N–H bond length is 1.09 Å. In the second N3- site, N3- is bonded in a tetrahedral geometry to two equivalent C+1.20- and two H1+ atoms. There is one shorter (1.06 Å) and one longer (1.07 Å) N–H bond length. There are ten inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.48 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+1.20- atom. In the third H1+ site, H1+ is bonded in a linear geometry to one N3- and one O2- atom. The H–O bond length is 1.46 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.20- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.20- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.20- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+1.20- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one O2- atom. The H–O bond length is 1.67 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one O2- atom. The H–O bond length is 1.66 Å. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.20- atom. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one P5+ and one H1+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Ga3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one P5+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one P5+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ga3+ and one P5+ atom.},
doi = {10.17188/1691108},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}
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