U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ba8Ni6N7 by Materials Project
Abstract
Ba8Ni6N7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are five inequivalent Ba sites. In the first Ba site, Ba is bonded in a distorted trigonal planar geometry to three N atoms. There are two shorter (2.78 Å) and one longer (2.81 Å) Ba–N bond lengths. In the second Ba site, Ba is bonded in a distorted trigonal planar geometry to three N atoms. There are one shorter (2.72 Å) and two longer (2.82 Å) Ba–N bond lengths. In the third Ba site, Ba is bonded in a 4-coordinate geometry to four N atoms. There are a spread of Ba–N bond distances ranging from 2.87–3.07 Å. In the fourth Ba site, Ba is bonded in a 4-coordinate geometry to four N atoms. There are a spread of Ba–N bond distances ranging from 2.75–3.15 Å. In the fifth Ba site, Ba is bonded in a 4-coordinate geometry to four N atoms. There are a spread of Ba–N bond distances ranging from 2.72–3.00 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a distorted linear geometry to two N atoms. There is one shorter (1.79 Å) and one longer (1.81 Å)more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-28685
- 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; Ba8Ni6N7; Ba-N-Ni
- OSTI Identifier:
- 1202760
- DOI:
- https://doi.org/10.17188/1202760
Citation Formats
The Materials Project. Materials Data on Ba8Ni6N7 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1202760.
The Materials Project. Materials Data on Ba8Ni6N7 by Materials Project. United States. doi:https://doi.org/10.17188/1202760
The Materials Project. 2020.
"Materials Data on Ba8Ni6N7 by Materials Project". United States. doi:https://doi.org/10.17188/1202760. https://www.osti.gov/servlets/purl/1202760. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1202760,
title = {Materials Data on Ba8Ni6N7 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba8Ni6N7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are five inequivalent Ba sites. In the first Ba site, Ba is bonded in a distorted trigonal planar geometry to three N atoms. There are two shorter (2.78 Å) and one longer (2.81 Å) Ba–N bond lengths. In the second Ba site, Ba is bonded in a distorted trigonal planar geometry to three N atoms. There are one shorter (2.72 Å) and two longer (2.82 Å) Ba–N bond lengths. In the third Ba site, Ba is bonded in a 4-coordinate geometry to four N atoms. There are a spread of Ba–N bond distances ranging from 2.87–3.07 Å. In the fourth Ba site, Ba is bonded in a 4-coordinate geometry to four N atoms. There are a spread of Ba–N bond distances ranging from 2.75–3.15 Å. In the fifth Ba site, Ba is bonded in a 4-coordinate geometry to four N atoms. There are a spread of Ba–N bond distances ranging from 2.72–3.00 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a distorted linear geometry to two N atoms. There is one shorter (1.79 Å) and one longer (1.81 Å) Ni–N bond length. In the second Ni site, Ni is bonded in a distorted linear geometry to two N atoms. There is one shorter (1.78 Å) and one longer (1.80 Å) Ni–N bond length. In the third Ni site, Ni is bonded in a linear geometry to two N atoms. There is one shorter (1.75 Å) and one longer (1.77 Å) Ni–N bond length. There are five inequivalent N sites. In the first N site, N is bonded to four Ba and two Ni atoms to form distorted corner-sharing NBa4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 16–68°. In the second N site, N is bonded in a distorted linear geometry to four Ba and two equivalent Ni atoms. In the third N site, N is bonded to six Ba atoms to form a mixture of edge and corner-sharing NBa6 octahedra. The corner-sharing octahedra tilt angles range from 57–72°. In the fourth N site, N is bonded to four Ba and two equivalent Ni atoms to form distorted corner-sharing NBa4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 16–72°. In the fifth N site, N is bonded to four Ba and two Ni atoms to form distorted NBa4Ni2 octahedra that share corners with six NBa4Ni2 octahedra and edges with three NBa6 octahedra. The corner-sharing octahedra tilt angles range from 16–61°.},
doi = {10.17188/1202760},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}