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Title: Materials Data on ZnGaP2H4NO8 by Materials Project

Abstract

Zn2Ga2P4NH4O16NH4 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional and consists of two ammonium molecules and one Zn2Ga2P4NH4O16 framework. In the Zn2Ga2P4NH4O16 framework, there are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.96–1.99 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.93–1.96 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to one N3- and four O2- atoms to form GaNO4 trigonal bipyramids that share corners with four PO4 tetrahedra. The Ga–N bond length is 2.04 Å. There are a spread of Ga–O bond distances ranging from 1.86–2.07 Å. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.84–1.87 Å. There are four inequivalent P5+ sites. In the first P5+ site,more » P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one GaO4 tetrahedra, corners with two equivalent ZnO4 tetrahedra, and a cornercorner with one GaNO4 trigonal bipyramid. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two ZnO4 tetrahedra and corners with two equivalent GaNO4 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.51–1.72 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two ZnO4 tetrahedra and corners with two equivalent GaO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one GaO4 tetrahedra, corners with two equivalent ZnO4 tetrahedra, and a cornercorner with one GaNO4 trigonal bipyramid. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. N3- is bonded in a distorted trigonal non-coplanar geometry to one Ga3+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second 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 third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one P5+ 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 bent 120 degrees geometry to one Zn2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ga3+, one P5+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one P5+ 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 120 degrees geometry to one Ga3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ga3+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Ga3+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ga3+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ga3+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one P5+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-693132
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; ZnGaP2H4NO8; Ga-H-N-O-P-Zn
OSTI Identifier:
1284641
DOI:
10.17188/1284641

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on ZnGaP2H4NO8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1284641.
Persson, Kristin, & Project, Materials. Materials Data on ZnGaP2H4NO8 by Materials Project. United States. doi:10.17188/1284641.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on ZnGaP2H4NO8 by Materials Project". United States. doi:10.17188/1284641. https://www.osti.gov/servlets/purl/1284641. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1284641,
title = {Materials Data on ZnGaP2H4NO8 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Zn2Ga2P4NH4O16NH4 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional and consists of two ammonium molecules and one Zn2Ga2P4NH4O16 framework. In the Zn2Ga2P4NH4O16 framework, there are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.96–1.99 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.93–1.96 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to one N3- and four O2- atoms to form GaNO4 trigonal bipyramids that share corners with four PO4 tetrahedra. The Ga–N bond length is 2.04 Å. There are a spread of Ga–O bond distances ranging from 1.86–2.07 Å. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.84–1.87 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one GaO4 tetrahedra, corners with two equivalent ZnO4 tetrahedra, and a cornercorner with one GaNO4 trigonal bipyramid. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two ZnO4 tetrahedra and corners with two equivalent GaNO4 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.51–1.72 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two ZnO4 tetrahedra and corners with two equivalent GaO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one GaO4 tetrahedra, corners with two equivalent ZnO4 tetrahedra, and a cornercorner with one GaNO4 trigonal bipyramid. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. N3- is bonded in a distorted trigonal non-coplanar geometry to one Ga3+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second 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 third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one P5+ 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 bent 120 degrees geometry to one Zn2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ga3+, one P5+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one P5+ 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 120 degrees geometry to one Ga3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ga3+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Ga3+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ga3+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ga3+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one P5+ atom.},
doi = {10.17188/1284641},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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