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Title: Materials Data on Ti3ZnN by Materials Project

Abstract

Ti3ZnN crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a distorted L-shaped geometry to three equivalent Zn and two equivalent N atoms. There are two shorter (2.71 Å) and one longer (2.76 Å) Ti–Zn bond lengths. Both Ti–N bond lengths are 2.07 Å. In the second Ti site, Ti is bonded in a distorted bent 150 degrees geometry to two equivalent Zn and two equivalent N atoms. Both Ti–Zn bond lengths are 2.71 Å. Both Ti–N bond lengths are 2.13 Å. Zn is bonded in a 8-coordinate geometry to eight Ti atoms. N is bonded to six Ti atoms to form a mixture of corner and edge-sharing NTi6 octahedra. The corner-sharing octahedral tilt angles are 22°.

Authors:
Publication Date:
Other Number(s):
mp-1014257
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; Ti3ZnN; N-Ti-Zn
OSTI Identifier:
1337312
DOI:
https://doi.org/10.17188/1337312

Citation Formats

The Materials Project. Materials Data on Ti3ZnN by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1337312.
The Materials Project. Materials Data on Ti3ZnN by Materials Project. United States. doi:https://doi.org/10.17188/1337312
The Materials Project. 2020. "Materials Data on Ti3ZnN by Materials Project". United States. doi:https://doi.org/10.17188/1337312. https://www.osti.gov/servlets/purl/1337312. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1337312,
title = {Materials Data on Ti3ZnN by Materials Project},
author = {The Materials Project},
abstractNote = {Ti3ZnN crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a distorted L-shaped geometry to three equivalent Zn and two equivalent N atoms. There are two shorter (2.71 Å) and one longer (2.76 Å) Ti–Zn bond lengths. Both Ti–N bond lengths are 2.07 Å. In the second Ti site, Ti is bonded in a distorted bent 150 degrees geometry to two equivalent Zn and two equivalent N atoms. Both Ti–Zn bond lengths are 2.71 Å. Both Ti–N bond lengths are 2.13 Å. Zn is bonded in a 8-coordinate geometry to eight Ti atoms. N is bonded to six Ti atoms to form a mixture of corner and edge-sharing NTi6 octahedra. The corner-sharing octahedral tilt angles are 22°.},
doi = {10.17188/1337312},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}