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Title: Materials Data on GaPH4NO5 by Materials Project

Abstract

GaPO5NH4 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of two ammonium molecules and one GaPO5 sheet oriented in the (0, 0, 1) direction. In the GaPO5 sheet, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with four equivalent PO4 tetrahedra and edges with two equivalent GaO6 octahedra. There are four shorter (1.97 Å) and two longer (2.09 Å) Ga–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent GaO6 octahedra. The corner-sharing octahedra tilt angles range from 48–50°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two equivalent Ga3+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ga3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ga3+ and one P5+ atom.

Authors:
Publication Date:
Other Number(s):
mp-1190865
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; GaPH4NO5; Ga-H-N-O-P
OSTI Identifier:
1731331
DOI:
https://doi.org/10.17188/1731331

Citation Formats

The Materials Project. Materials Data on GaPH4NO5 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1731331.
The Materials Project. Materials Data on GaPH4NO5 by Materials Project. United States. doi:https://doi.org/10.17188/1731331
The Materials Project. 2019. "Materials Data on GaPH4NO5 by Materials Project". United States. doi:https://doi.org/10.17188/1731331. https://www.osti.gov/servlets/purl/1731331. Pub date:Fri Jan 11 00:00:00 EST 2019
@article{osti_1731331,
title = {Materials Data on GaPH4NO5 by Materials Project},
author = {The Materials Project},
abstractNote = {GaPO5NH4 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of two ammonium molecules and one GaPO5 sheet oriented in the (0, 0, 1) direction. In the GaPO5 sheet, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with four equivalent PO4 tetrahedra and edges with two equivalent GaO6 octahedra. There are four shorter (1.97 Å) and two longer (2.09 Å) Ga–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent GaO6 octahedra. The corner-sharing octahedra tilt angles range from 48–50°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two equivalent Ga3+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ga3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ga3+ and one P5+ atom.},
doi = {10.17188/1731331},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}