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Title: Materials Data on Ga2P2H9NO11 by Materials Project

Abstract

Ga2P2H6O11NH3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four ammonia molecules and one Ga2P2H6O11 framework. In the Ga2P2H6O11 framework, there are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with two equivalent GaO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–62°. There are a spread of Ga–O bond distances ranging from 1.92–2.22 Å. In the second Ga3+ site, Ga3+ is bonded to six O2- atoms to form distorted GaO6 octahedra that share corners with two equivalent GaO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one GaO6 octahedra. The corner-sharing octahedra tilt angles range from 52–62°. There are a spread of Ga–O bond distances ranging from 1.92–2.41 Å. 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 four GaO6 octahedra. The corner-sharing octahedra tilt angles range from 25–56°. There is one shorter (1.52 Å) and three longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded to fourmore » O2- atoms to form PO4 tetrahedra that share corners with four GaO6 octahedra. The corner-sharing octahedra tilt angles range from 39–47°. There are a spread of P–O bond distances ranging from 1.52–1.65 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.50 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Ga3+ and one H1+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Ga3+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ga3+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ga3+, one P5+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ga3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Ga3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ga3+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ga3+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ga3+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Ga3+ and one P5+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-705497
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; Ga2P2H9NO11; Ga-H-N-O-P
OSTI Identifier:
1285974
DOI:
10.17188/1285974

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Ga2P2H9NO11 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1285974.
Persson, Kristin, & Project, Materials. Materials Data on Ga2P2H9NO11 by Materials Project. United States. doi:10.17188/1285974.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Ga2P2H9NO11 by Materials Project". United States. doi:10.17188/1285974. https://www.osti.gov/servlets/purl/1285974. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1285974,
title = {Materials Data on Ga2P2H9NO11 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Ga2P2H6O11NH3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four ammonia molecules and one Ga2P2H6O11 framework. In the Ga2P2H6O11 framework, there are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with two equivalent GaO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–62°. There are a spread of Ga–O bond distances ranging from 1.92–2.22 Å. In the second Ga3+ site, Ga3+ is bonded to six O2- atoms to form distorted GaO6 octahedra that share corners with two equivalent GaO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one GaO6 octahedra. The corner-sharing octahedra tilt angles range from 52–62°. There are a spread of Ga–O bond distances ranging from 1.92–2.41 Å. 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 four GaO6 octahedra. The corner-sharing octahedra tilt angles range from 25–56°. There is one shorter (1.52 Å) and three longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four GaO6 octahedra. The corner-sharing octahedra tilt angles range from 39–47°. There are a spread of P–O bond distances ranging from 1.52–1.65 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.50 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Ga3+ and one H1+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Ga3+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ga3+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ga3+, one P5+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ga3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Ga3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ga3+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ga3+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ga3+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Ga3+ and one P5+ atom.},
doi = {10.17188/1285974},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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