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Title: Materials Data on TaMnNO2 by Materials Project

Abstract

TaMnNO2 is Ilmenite-derived structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Ta5+ is bonded to two equivalent N3- and four O2- atoms to form distorted TaN2O4 octahedra that share corners with three equivalent MnN2O4 octahedra, corners with six equivalent TaN2O4 octahedra, edges with three equivalent MnN2O4 octahedra, and a faceface with one MnN2O4 octahedra. The corner-sharing octahedra tilt angles range from 42–63°. There are one shorter (1.95 Å) and one longer (2.19 Å) Ta–N bond lengths. There are a spread of Ta–O bond distances ranging from 1.95–2.19 Å. Mn2+ is bonded to two equivalent N3- and four O2- atoms to form distorted MnN2O4 octahedra that share corners with three equivalent TaN2O4 octahedra, corners with six equivalent MnN2O4 octahedra, edges with three equivalent TaN2O4 octahedra, and a faceface with one TaN2O4 octahedra. The corner-sharing octahedra tilt angles range from 53–63°. There are one shorter (2.08 Å) and one longer (2.09 Å) Mn–N bond lengths. There are a spread of Mn–O bond distances ranging from 2.13–2.36 Å. N3- is bonded in a distorted see-saw-like geometry to two equivalent Ta5+ and two equivalent Mn2+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- ismore » bonded in a 4-coordinate geometry to two equivalent Ta5+ and two equivalent Mn2+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Ta5+ and two equivalent Mn2+ atoms.« less

Publication Date:
Other Number(s):
mp-1217938
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; TaMnNO2; Mn-N-O-Ta
OSTI Identifier:
1662255
DOI:
https://doi.org/10.17188/1662255

Citation Formats

The Materials Project. Materials Data on TaMnNO2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1662255.
The Materials Project. Materials Data on TaMnNO2 by Materials Project. United States. doi:https://doi.org/10.17188/1662255
The Materials Project. 2020. "Materials Data on TaMnNO2 by Materials Project". United States. doi:https://doi.org/10.17188/1662255. https://www.osti.gov/servlets/purl/1662255. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1662255,
title = {Materials Data on TaMnNO2 by Materials Project},
author = {The Materials Project},
abstractNote = {TaMnNO2 is Ilmenite-derived structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Ta5+ is bonded to two equivalent N3- and four O2- atoms to form distorted TaN2O4 octahedra that share corners with three equivalent MnN2O4 octahedra, corners with six equivalent TaN2O4 octahedra, edges with three equivalent MnN2O4 octahedra, and a faceface with one MnN2O4 octahedra. The corner-sharing octahedra tilt angles range from 42–63°. There are one shorter (1.95 Å) and one longer (2.19 Å) Ta–N bond lengths. There are a spread of Ta–O bond distances ranging from 1.95–2.19 Å. Mn2+ is bonded to two equivalent N3- and four O2- atoms to form distorted MnN2O4 octahedra that share corners with three equivalent TaN2O4 octahedra, corners with six equivalent MnN2O4 octahedra, edges with three equivalent TaN2O4 octahedra, and a faceface with one TaN2O4 octahedra. The corner-sharing octahedra tilt angles range from 53–63°. There are one shorter (2.08 Å) and one longer (2.09 Å) Mn–N bond lengths. There are a spread of Mn–O bond distances ranging from 2.13–2.36 Å. N3- is bonded in a distorted see-saw-like geometry to two equivalent Ta5+ and two equivalent Mn2+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ta5+ and two equivalent Mn2+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Ta5+ and two equivalent Mn2+ atoms.},
doi = {10.17188/1662255},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}