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Title: Materials Data on GaP2C3N2O8F by Materials Project

Abstract

C3N2GaP2O8F crystallizes in the orthorhombic Cmcm space group. The structure is one-dimensional and consists of four malononitrile molecules and two GaP2O8F ribbons oriented in the (0, 0, 1) direction. In each GaP2O8F ribbon, Ga3+ is bonded to four equivalent O2- and two equivalent F1- atoms to form GaO4F2 octahedra that share corners with two equivalent GaO4F2 octahedra and corners with four equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. All Ga–O bond lengths are 1.98 Å. Both Ga–F bond lengths are 1.98 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent GaO4F2 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ga3+ and one P5+ atom. 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 bent 120 degrees geometry to two equivalent P5+ atoms. In the fourth O2- site, O2- ismore » bonded in a distorted single-bond geometry to one F1- atom. The O–F bond length is 2.71 Å. F1- is bonded in a 2-coordinate geometry to two equivalent Ga3+ and one O2- atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1225237
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; GaP2C3N2O8F; C-F-Ga-N-O-P
OSTI Identifier:
1744162
DOI:
https://doi.org/10.17188/1744162

Citation Formats

The Materials Project. Materials Data on GaP2C3N2O8F by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1744162.
The Materials Project. Materials Data on GaP2C3N2O8F by Materials Project. United States. doi:https://doi.org/10.17188/1744162
The Materials Project. 2020. "Materials Data on GaP2C3N2O8F by Materials Project". United States. doi:https://doi.org/10.17188/1744162. https://www.osti.gov/servlets/purl/1744162. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1744162,
title = {Materials Data on GaP2C3N2O8F by Materials Project},
author = {The Materials Project},
abstractNote = {C3N2GaP2O8F crystallizes in the orthorhombic Cmcm space group. The structure is one-dimensional and consists of four malononitrile molecules and two GaP2O8F ribbons oriented in the (0, 0, 1) direction. In each GaP2O8F ribbon, Ga3+ is bonded to four equivalent O2- and two equivalent F1- atoms to form GaO4F2 octahedra that share corners with two equivalent GaO4F2 octahedra and corners with four equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. All Ga–O bond lengths are 1.98 Å. Both Ga–F bond lengths are 1.98 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent GaO4F2 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ga3+ and one P5+ atom. 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 bent 120 degrees geometry to two equivalent P5+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one F1- atom. The O–F bond length is 2.71 Å. F1- is bonded in a 2-coordinate geometry to two equivalent Ga3+ and one O2- atom.},
doi = {10.17188/1744162},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}