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Title: Materials Data on Ba3(GeN)2 by Materials Project

Abstract

Ba3(GeN)2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Ba sites. In the first Ba site, Ba is bonded in a 5-coordinate geometry to one Ge and five N atoms. The Ba–Ge bond length is 3.72 Å. There are a spread of Ba–N bond distances ranging from 2.76–2.95 Å. In the second Ba site, Ba is bonded in a 2-coordinate geometry to three equivalent Ge and two equivalent N atoms. There are two shorter (3.61 Å) and one longer (3.86 Å) Ba–Ge bond lengths. Both Ba–N bond lengths are 2.82 Å. In the third Ba site, Ba is bonded in a 3-coordinate geometry to three equivalent Ge and three equivalent N atoms. There are two shorter (3.59 Å) and one longer (3.82 Å) Ba–Ge bond lengths. There are one shorter (2.69 Å) and two longer (2.83 Å) Ba–N bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a water-like geometry to two N atoms. Both Ge–N bond lengths are 1.90 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to seven Ba and two equivalent Ge atoms. Both Ge–Ge bond lengthsmore » are 2.54 Å. There are two inequivalent N sites. In the first N site, N is bonded to five Ba and one Ge atom to form a mixture of distorted face, edge, and corner-sharing NBa5Ge octahedra. The corner-sharing octahedra tilt angles range from 44–59°. In the second N site, N is bonded to five Ba and one Ge atom to form a mixture of distorted face, edge, and corner-sharing NBa5Ge octahedra. The corner-sharing octahedra tilt angles range from 44–59°.« less

Authors:
Publication Date:
Other Number(s):
mp-29092
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; Ba3(GeN)2; Ba-Ge-N
OSTI Identifier:
1203164
DOI:
https://doi.org/10.17188/1203164

Citation Formats

The Materials Project. Materials Data on Ba3(GeN)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1203164.
The Materials Project. Materials Data on Ba3(GeN)2 by Materials Project. United States. doi:https://doi.org/10.17188/1203164
The Materials Project. 2020. "Materials Data on Ba3(GeN)2 by Materials Project". United States. doi:https://doi.org/10.17188/1203164. https://www.osti.gov/servlets/purl/1203164. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1203164,
title = {Materials Data on Ba3(GeN)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba3(GeN)2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Ba sites. In the first Ba site, Ba is bonded in a 5-coordinate geometry to one Ge and five N atoms. The Ba–Ge bond length is 3.72 Å. There are a spread of Ba–N bond distances ranging from 2.76–2.95 Å. In the second Ba site, Ba is bonded in a 2-coordinate geometry to three equivalent Ge and two equivalent N atoms. There are two shorter (3.61 Å) and one longer (3.86 Å) Ba–Ge bond lengths. Both Ba–N bond lengths are 2.82 Å. In the third Ba site, Ba is bonded in a 3-coordinate geometry to three equivalent Ge and three equivalent N atoms. There are two shorter (3.59 Å) and one longer (3.82 Å) Ba–Ge bond lengths. There are one shorter (2.69 Å) and two longer (2.83 Å) Ba–N bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a water-like geometry to two N atoms. Both Ge–N bond lengths are 1.90 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to seven Ba and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.54 Å. There are two inequivalent N sites. In the first N site, N is bonded to five Ba and one Ge atom to form a mixture of distorted face, edge, and corner-sharing NBa5Ge octahedra. The corner-sharing octahedra tilt angles range from 44–59°. In the second N site, N is bonded to five Ba and one Ge atom to form a mixture of distorted face, edge, and corner-sharing NBa5Ge octahedra. The corner-sharing octahedra tilt angles range from 44–59°.},
doi = {10.17188/1203164},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}