Search Navigation Menu
DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information
Search Scientific Data

Title: Materials Data on ZnGaNO by Materials Project

Abstract

ZnGaNO is Stannite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to one N3- and three O2- atoms to form ZnNO3 tetrahedra that share corners with five GaNO3 tetrahedra and corners with seven ZnO4 tetrahedra. The Zn–N bond length is 1.95 Å. There are a spread of Zn–O bond distances ranging from 1.96–2.19 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four GaNO3 tetrahedra and corners with eight ZnNO3 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.95–2.17 Å. In the third Zn2+ site, Zn2+ is bonded to two N3- and two O2- atoms to form ZnN2O2 tetrahedra that share corners with five GaN2O2 tetrahedra and corners with seven ZnNO3 tetrahedra. There is one shorter (1.95 Å) and one longer (1.98 Å) Zn–N bond length. There are one shorter (2.04 Å) and one longer (2.21 Å) Zn–O bond lengths. In the fourth Zn2+ site, Zn2+ is bonded to one N3- and three O2- atoms to form ZnNO3 tetrahedra that share corners with six ZnNO3 tetrahedramore » and corners with six GaNO3 tetrahedra. The Zn–N bond length is 1.94 Å. There are a spread of Zn–O bond distances ranging from 1.95–2.22 Å. In the fifth Zn2+ site, Zn2+ is bonded to one N3- and three O2- atoms to form ZnNO3 tetrahedra that share corners with three ZnNO3 tetrahedra and corners with nine GaNO3 tetrahedra. The Zn–N bond length is 2.01 Å. There are a spread of Zn–O bond distances ranging from 2.01–2.09 Å. In the sixth Zn2+ site, Zn2+ is bonded to three N3- and one O2- atom to form ZnN3O tetrahedra that share corners with six ZnO4 tetrahedra and corners with six GaN2O2 tetrahedra. There is one shorter (1.96 Å) and two longer (1.98 Å) Zn–N bond length. The Zn–O bond length is 2.22 Å. In the seventh Zn2+ site, Zn2+ is bonded to two N3- and two O2- atoms to form ZnN2O2 tetrahedra that share corners with three ZnN2O2 tetrahedra and corners with nine GaNO3 tetrahedra. There are one shorter (2.03 Å) and one longer (2.04 Å) Zn–N bond lengths. There are one shorter (2.02 Å) and one longer (2.12 Å) Zn–O bond lengths. In the eighth Zn2+ site, Zn2+ is bonded to two N3- and two O2- atoms to form ZnN2O2 tetrahedra that share corners with four GaN4 tetrahedra and corners with eight ZnNO3 tetrahedra. There is one shorter (1.96 Å) and one longer (1.99 Å) Zn–N bond length. There are one shorter (2.06 Å) and one longer (2.15 Å) Zn–O bond lengths. There are eight inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to one N3- and three O2- atoms to form GaNO3 tetrahedra that share corners with six ZnNO3 tetrahedra and corners with six GaN2O2 tetrahedra. The Ga–N bond length is 1.88 Å. There is two shorter (1.96 Å) and one longer (2.01 Å) Ga–O bond length. In the second Ga3+ site, Ga3+ is bonded to two N3- and two O2- atoms to form GaN2O2 tetrahedra that share corners with three GaN2O2 tetrahedra and corners with nine ZnNO3 tetrahedra. There is one shorter (1.89 Å) and one longer (1.97 Å) Ga–N bond length. There is one shorter (1.91 Å) and one longer (1.92 Å) Ga–O bond length. In the third Ga3+ site, Ga3+ is bonded to two N3- and two O2- atoms to form GaN2O2 tetrahedra that share corners with four ZnO4 tetrahedra and corners with eight GaNO3 tetrahedra. There is one shorter (1.91 Å) and one longer (1.94 Å) Ga–N bond length. There are one shorter (1.98 Å) and one longer (2.02 Å) Ga–O bond lengths. In the fourth Ga3+ site, Ga3+ is bonded to three N3- and one O2- atom to form GaN3O tetrahedra that share corners with five ZnN2O2 tetrahedra and corners with seven GaN2O2 tetrahedra. There are a spread of Ga–N bond distances ranging from 1.89–2.02 Å. The Ga–O bond length is 2.03 Å. In the fifth Ga3+ site, Ga3+ is bonded to four N3- atoms to form GaN4 tetrahedra that share corners with four ZnN3O tetrahedra and corners with eight GaNO3 tetrahedra. There are a spread of Ga–N bond distances ranging from 1.91–2.03 Å. In the sixth Ga3+ site, Ga3+ is bonded to three N3- and one O2- atom to form GaN3O tetrahedra that share corners with six ZnN2O2 tetrahedra and corners with six GaNO3 tetrahedra. There are a spread of Ga–N bond distances ranging from 1.88–2.03 Å. The Ga–O bond length is 2.03 Å. In the seventh Ga3+ site, Ga3+ is bonded to two N3- and two O2- atoms to form GaN2O2 tetrahedra that share corners with five ZnNO3 tetrahedra and corners with seven GaNO3 tetrahedra. There is one shorter (1.89 Å) and one longer (1.94 Å) Ga–N bond length. There are one shorter (1.99 Å) and one longer (2.04 Å) Ga–O bond lengths. In the eighth Ga3+ site, Ga3+ is bonded to three N3- and one O2- atom to form GaN3O tetrahedra that share corners with three GaN2O2 tetrahedra and corners with nine ZnNO3 tetrahedra. There is two shorter (1.92 Å) and one longer (1.97 Å) Ga–N bond length. The Ga–O bond length is 1.96 Å. There are eight inequivalent N3- sites. In the first N3- site, N3- is bonded to two Zn2+ and two Ga3+ atoms to form NZn2Ga2 tetrahedra that share corners with three NZn2Ga2 tetrahedra and corners with nine OZn4 tetrahedra. In the second N3- site, N3- is bonded to three Zn2+ and one Ga3+ atom to form NZn3Ga tetrahedra that share corners with six NZn2Ga2 tetrahedra and corners with six OZn4 tetrahedra. In the third N3- site, N3- is bonded to two Zn2+ and two Ga3+ atoms to form NZn2Ga2 tetrahedra that share corners with five OZn3Ga tetrahedra and corners with seven NZn2Ga2 tetrahedra. In the fourth N3- site, N3- is bonded to one Zn2+ and three Ga3+ atoms to form NZnGa3 tetrahedra that share corners with six NZn3Ga tetrahedra and corners with six OZn2Ga2 tetrahedra. In the fifth N3- site, N3- is bonded to one Zn2+ and three Ga3+ atoms to form NZnGa3 tetrahedra that share corners with five OZn3Ga tetrahedra and corners with seven NZn2Ga2 tetrahedra. In the sixth N3- site, N3- is bonded to two Zn2+ and two Ga3+ atoms to form NZn2Ga2 tetrahedra that share corners with four OZn4 tetrahedra and corners with eight NZn2Ga2 tetrahedra. In the seventh N3- site, N3- is bonded to one Zn2+ and three Ga3+ atoms to form NZnGa3 tetrahedra that share corners with three NZn2Ga2 tetrahedra and corners with nine OZn2Ga2 tetrahedra. In the eighth N3- site, N3- is bonded to four Ga3+ atoms to form NGa4 tetrahedra that share corners with four OZn2Ga2 tetrahedra and corners with eight NZn3Ga tetrahedra. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to four Zn2+ atoms to form OZn4 tetrahedra that share corners with four NZn2Ga2 tetrahedra and corners with eight OZn2Ga2 tetrahedra. In the second O2- site, O2- is bonded to two Zn2+ and two Ga3+ atoms to form OZn2Ga2 tetrahedra that share corners with four NZnGa3 tetrahedra and corners with eight OZn4 tetrahedra. In the third O2- site, O2- is bonded to three Zn2+ and one Ga3+ atom to form OZn3Ga tetrahedra that share corners with three OZn4 tetrahedra and corners with nine NZn2Ga2 tetrahedra. In the fourth O2- site, O2- is bonded to three Zn2+ and one Ga3+ atom to form OZn3Ga tetrahedra that share corners with six NZn2Ga2 tetrahedra and corners with six OZn4 tetrahedra. In the fifth O2- site, O2- is bonded to one Zn2+ and three Ga3+ atoms to form OZnGa3 tetrahedra that share corners with six NZn2Ga2 tetrahedra and corners with six OZn4 tetrahedra. In the sixth O2- site, O2- is bonded to two Zn2+ and two Ga3+ atoms to form OZn2Ga2 tetrahedra that share corners with three OZn2Ga2 tetrahedra and corners with nine NZn3Ga tetrahedra. In the seventh O2- site, O2- is bonded to two Zn2+ and two Ga3+ atoms to form OZn2Ga2 tetrahedra that share corners with five NZn2Ga2 tetrahedra and corners with seven OZn4 tetrahedra. In the eighth O2- site, O2- is bonded to three Zn2+ and one Ga3+ atom to form OZn3Ga tetrahedra that share corners with five NZn2Ga2 tetrahedra and corners with seven OZn4 tetrahedra.« less

Authors:
Publication Date:
Other Number(s):
mp-560887
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; ZnGaNO; Ga-N-O-Zn
OSTI Identifier:
1271712
DOI:
https://doi.org/10.17188/1271712

Citation Formats

The Materials Project. Materials Data on ZnGaNO by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1271712.
Copy to clipboard
The Materials Project. Materials Data on ZnGaNO by Materials Project. United States. doi:https://doi.org/10.17188/1271712
Copy to clipboard
The Materials Project. 2020. "Materials Data on ZnGaNO by Materials Project". United States. doi:https://doi.org/10.17188/1271712. https://www.osti.gov/servlets/purl/1271712. Pub date:Sat May 02 00:00:00 EDT 2020
Copy to clipboard
@article{osti_1271712,
title = {Materials Data on ZnGaNO by Materials Project},
author = {The Materials Project},
abstractNote = {ZnGaNO is Stannite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to one N3- and three O2- atoms to form ZnNO3 tetrahedra that share corners with five GaNO3 tetrahedra and corners with seven ZnO4 tetrahedra. The Zn–N bond length is 1.95 Å. There are a spread of Zn–O bond distances ranging from 1.96–2.19 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four GaNO3 tetrahedra and corners with eight ZnNO3 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.95–2.17 Å. In the third Zn2+ site, Zn2+ is bonded to two N3- and two O2- atoms to form ZnN2O2 tetrahedra that share corners with five GaN2O2 tetrahedra and corners with seven ZnNO3 tetrahedra. There is one shorter (1.95 Å) and one longer (1.98 Å) Zn–N bond length. There are one shorter (2.04 Å) and one longer (2.21 Å) Zn–O bond lengths. In the fourth Zn2+ site, Zn2+ is bonded to one N3- and three O2- atoms to form ZnNO3 tetrahedra that share corners with six ZnNO3 tetrahedra and corners with six GaNO3 tetrahedra. The Zn–N bond length is 1.94 Å. There are a spread of Zn–O bond distances ranging from 1.95–2.22 Å. In the fifth Zn2+ site, Zn2+ is bonded to one N3- and three O2- atoms to form ZnNO3 tetrahedra that share corners with three ZnNO3 tetrahedra and corners with nine GaNO3 tetrahedra. The Zn–N bond length is 2.01 Å. There are a spread of Zn–O bond distances ranging from 2.01–2.09 Å. In the sixth Zn2+ site, Zn2+ is bonded to three N3- and one O2- atom to form ZnN3O tetrahedra that share corners with six ZnO4 tetrahedra and corners with six GaN2O2 tetrahedra. There is one shorter (1.96 Å) and two longer (1.98 Å) Zn–N bond length. The Zn–O bond length is 2.22 Å. In the seventh Zn2+ site, Zn2+ is bonded to two N3- and two O2- atoms to form ZnN2O2 tetrahedra that share corners with three ZnN2O2 tetrahedra and corners with nine GaNO3 tetrahedra. There are one shorter (2.03 Å) and one longer (2.04 Å) Zn–N bond lengths. There are one shorter (2.02 Å) and one longer (2.12 Å) Zn–O bond lengths. In the eighth Zn2+ site, Zn2+ is bonded to two N3- and two O2- atoms to form ZnN2O2 tetrahedra that share corners with four GaN4 tetrahedra and corners with eight ZnNO3 tetrahedra. There is one shorter (1.96 Å) and one longer (1.99 Å) Zn–N bond length. There are one shorter (2.06 Å) and one longer (2.15 Å) Zn–O bond lengths. There are eight inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to one N3- and three O2- atoms to form GaNO3 tetrahedra that share corners with six ZnNO3 tetrahedra and corners with six GaN2O2 tetrahedra. The Ga–N bond length is 1.88 Å. There is two shorter (1.96 Å) and one longer (2.01 Å) Ga–O bond length. In the second Ga3+ site, Ga3+ is bonded to two N3- and two O2- atoms to form GaN2O2 tetrahedra that share corners with three GaN2O2 tetrahedra and corners with nine ZnNO3 tetrahedra. There is one shorter (1.89 Å) and one longer (1.97 Å) Ga–N bond length. There is one shorter (1.91 Å) and one longer (1.92 Å) Ga–O bond length. In the third Ga3+ site, Ga3+ is bonded to two N3- and two O2- atoms to form GaN2O2 tetrahedra that share corners with four ZnO4 tetrahedra and corners with eight GaNO3 tetrahedra. There is one shorter (1.91 Å) and one longer (1.94 Å) Ga–N bond length. There are one shorter (1.98 Å) and one longer (2.02 Å) Ga–O bond lengths. In the fourth Ga3+ site, Ga3+ is bonded to three N3- and one O2- atom to form GaN3O tetrahedra that share corners with five ZnN2O2 tetrahedra and corners with seven GaN2O2 tetrahedra. There are a spread of Ga–N bond distances ranging from 1.89–2.02 Å. The Ga–O bond length is 2.03 Å. In the fifth Ga3+ site, Ga3+ is bonded to four N3- atoms to form GaN4 tetrahedra that share corners with four ZnN3O tetrahedra and corners with eight GaNO3 tetrahedra. There are a spread of Ga–N bond distances ranging from 1.91–2.03 Å. In the sixth Ga3+ site, Ga3+ is bonded to three N3- and one O2- atom to form GaN3O tetrahedra that share corners with six ZnN2O2 tetrahedra and corners with six GaNO3 tetrahedra. There are a spread of Ga–N bond distances ranging from 1.88–2.03 Å. The Ga–O bond length is 2.03 Å. In the seventh Ga3+ site, Ga3+ is bonded to two N3- and two O2- atoms to form GaN2O2 tetrahedra that share corners with five ZnNO3 tetrahedra and corners with seven GaNO3 tetrahedra. There is one shorter (1.89 Å) and one longer (1.94 Å) Ga–N bond length. There are one shorter (1.99 Å) and one longer (2.04 Å) Ga–O bond lengths. In the eighth Ga3+ site, Ga3+ is bonded to three N3- and one O2- atom to form GaN3O tetrahedra that share corners with three GaN2O2 tetrahedra and corners with nine ZnNO3 tetrahedra. There is two shorter (1.92 Å) and one longer (1.97 Å) Ga–N bond length. The Ga–O bond length is 1.96 Å. There are eight inequivalent N3- sites. In the first N3- site, N3- is bonded to two Zn2+ and two Ga3+ atoms to form NZn2Ga2 tetrahedra that share corners with three NZn2Ga2 tetrahedra and corners with nine OZn4 tetrahedra. In the second N3- site, N3- is bonded to three Zn2+ and one Ga3+ atom to form NZn3Ga tetrahedra that share corners with six NZn2Ga2 tetrahedra and corners with six OZn4 tetrahedra. In the third N3- site, N3- is bonded to two Zn2+ and two Ga3+ atoms to form NZn2Ga2 tetrahedra that share corners with five OZn3Ga tetrahedra and corners with seven NZn2Ga2 tetrahedra. In the fourth N3- site, N3- is bonded to one Zn2+ and three Ga3+ atoms to form NZnGa3 tetrahedra that share corners with six NZn3Ga tetrahedra and corners with six OZn2Ga2 tetrahedra. In the fifth N3- site, N3- is bonded to one Zn2+ and three Ga3+ atoms to form NZnGa3 tetrahedra that share corners with five OZn3Ga tetrahedra and corners with seven NZn2Ga2 tetrahedra. In the sixth N3- site, N3- is bonded to two Zn2+ and two Ga3+ atoms to form NZn2Ga2 tetrahedra that share corners with four OZn4 tetrahedra and corners with eight NZn2Ga2 tetrahedra. In the seventh N3- site, N3- is bonded to one Zn2+ and three Ga3+ atoms to form NZnGa3 tetrahedra that share corners with three NZn2Ga2 tetrahedra and corners with nine OZn2Ga2 tetrahedra. In the eighth N3- site, N3- is bonded to four Ga3+ atoms to form NGa4 tetrahedra that share corners with four OZn2Ga2 tetrahedra and corners with eight NZn3Ga tetrahedra. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to four Zn2+ atoms to form OZn4 tetrahedra that share corners with four NZn2Ga2 tetrahedra and corners with eight OZn2Ga2 tetrahedra. In the second O2- site, O2- is bonded to two Zn2+ and two Ga3+ atoms to form OZn2Ga2 tetrahedra that share corners with four NZnGa3 tetrahedra and corners with eight OZn4 tetrahedra. In the third O2- site, O2- is bonded to three Zn2+ and one Ga3+ atom to form OZn3Ga tetrahedra that share corners with three OZn4 tetrahedra and corners with nine NZn2Ga2 tetrahedra. In the fourth O2- site, O2- is bonded to three Zn2+ and one Ga3+ atom to form OZn3Ga tetrahedra that share corners with six NZn2Ga2 tetrahedra and corners with six OZn4 tetrahedra. In the fifth O2- site, O2- is bonded to one Zn2+ and three Ga3+ atoms to form OZnGa3 tetrahedra that share corners with six NZn2Ga2 tetrahedra and corners with six OZn4 tetrahedra. In the sixth O2- site, O2- is bonded to two Zn2+ and two Ga3+ atoms to form OZn2Ga2 tetrahedra that share corners with three OZn2Ga2 tetrahedra and corners with nine NZn3Ga tetrahedra. In the seventh O2- site, O2- is bonded to two Zn2+ and two Ga3+ atoms to form OZn2Ga2 tetrahedra that share corners with five NZn2Ga2 tetrahedra and corners with seven OZn4 tetrahedra. In the eighth O2- site, O2- is bonded to three Zn2+ and one Ga3+ atom to form OZn3Ga tetrahedra that share corners with five NZn2Ga2 tetrahedra and corners with seven OZn4 tetrahedra.},
doi = {10.17188/1271712},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Sat May 02 00:00:00 EDT 2020},
month = {Sat May 02 00:00:00 EDT 2020}
}
Copy to clipboard
Dataset:
View Dataset
DOI: https://doi.org/10.17188/1271712
Save / Share:
Export Metadata
Save to My Library
You must Sign In or Create an Account in order to save documents to your library.

Similar records in DOE Data Explorer and OSTI.GOV collections: