U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ta2NiSe7 by Materials Project
Abstract
Ta2NiSe7 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two Ta2NiSe7 sheets oriented in the (1, 0, 0) direction. there are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ta–Se bond distances ranging from 2.62–2.77 Å. In the second Ta5+ site, Ta5+ is bonded to six Se2- atoms to form TaSe6 octahedra that share edges with two equivalent NiSe6 octahedra and edges with four equivalent TaSe6 octahedra. There are a spread of Ta–Se bond distances ranging from 2.50–2.76 Å. Ni4+ is bonded to six Se2- atoms to form distorted NiSe6 octahedra that share edges with two equivalent TaSe6 octahedra and edges with two equivalent NiSe6 octahedra. There are a spread of Ni–Se bond distances ranging from 2.42–2.72 Å. There are seven inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Ta5+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Ta5+ and one Ni4+ atom. In the third Se2- site, Se2- is bonded in a distorted T-shaped geometry to one Ta5+more »
- Publication Date:
- Other Number(s):
- mp-541183
- DOE Contract Number:
- AC02-05CH11231;
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; crystal structure; Ni-Se-Ta; Ta2NiSe7
- OSTI Identifier:
- 1264989
- DOI:
- https://doi.org/10.17188/1264989
Citation Formats
Materials Data on Ta2NiSe7 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1264989.
Materials Data on Ta2NiSe7 by Materials Project. United States. doi:https://doi.org/10.17188/1264989
2020.
"Materials Data on Ta2NiSe7 by Materials Project". United States. doi:https://doi.org/10.17188/1264989. https://www.osti.gov/servlets/purl/1264989. Pub date:Thu Jul 16 20:00:00 EDT 2020
@article{osti_1264989,
title = {Materials Data on Ta2NiSe7 by Materials Project},
abstractNote = {Ta2NiSe7 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two Ta2NiSe7 sheets oriented in the (1, 0, 0) direction. there are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ta–Se bond distances ranging from 2.62–2.77 Å. In the second Ta5+ site, Ta5+ is bonded to six Se2- atoms to form TaSe6 octahedra that share edges with two equivalent NiSe6 octahedra and edges with four equivalent TaSe6 octahedra. There are a spread of Ta–Se bond distances ranging from 2.50–2.76 Å. Ni4+ is bonded to six Se2- atoms to form distorted NiSe6 octahedra that share edges with two equivalent TaSe6 octahedra and edges with two equivalent NiSe6 octahedra. There are a spread of Ni–Se bond distances ranging from 2.42–2.72 Å. There are seven inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Ta5+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Ta5+ and one Ni4+ atom. In the third Se2- site, Se2- is bonded in a distorted T-shaped geometry to one Ta5+ and two equivalent Ni4+ atoms. In the fourth Se2- site, Se2- is bonded in a distorted T-shaped geometry to two equivalent Ta5+ and one Ni4+ atom. In the fifth Se2- site, Se2- is bonded in a distorted L-shaped geometry to two equivalent Ta5+ atoms. In the sixth Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ta5+ atoms. In the seventh Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to one Ta5+ and two equivalent Ni4+ atoms.},
doi = {10.17188/1264989},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}