U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on ThNi2B2C by Materials Project
Abstract
ThNi2B2C crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Th4+ is bonded in a square co-planar geometry to four equivalent C2- atoms. All Th–C bond lengths are 2.61 Å. Ni2+ is bonded to four equivalent B3- atoms to form NiB4 tetrahedra that share corners with four equivalent CTh4B2 octahedra, corners with four equivalent NiB4 tetrahedra, and edges with four equivalent NiB4 tetrahedra. The corner-sharing octahedral tilt angles are 61°. All Ni–B bond lengths are 2.11 Å. B3- is bonded in a distorted single-bond geometry to four equivalent Ni2+ and one C2- atom. The B–C bond length is 1.51 Å. C2- is bonded to four equivalent Th4+ and two equivalent B3- atoms to form distorted CTh4B2 octahedra that share corners with four equivalent CTh4B2 octahedra, corners with eight equivalent NiB4 tetrahedra, and edges with four equivalent CTh4B2 octahedra. The corner-sharing octahedral tilt angles are 0°.
- Publication Date:
- Other Number(s):
- mp-1025034
- 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; B-C-Ni-Th; ThNi2B2C; crystal structure
- OSTI Identifier:
- 1355197
- DOI:
- https://doi.org/10.17188/1355197
Citation Formats
Materials Data on ThNi2B2C by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1355197.
Materials Data on ThNi2B2C by Materials Project. United States. doi:https://doi.org/10.17188/1355197
2020.
"Materials Data on ThNi2B2C by Materials Project". United States. doi:https://doi.org/10.17188/1355197. https://www.osti.gov/servlets/purl/1355197. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1355197,
title = {Materials Data on ThNi2B2C by Materials Project},
abstractNote = {ThNi2B2C crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Th4+ is bonded in a square co-planar geometry to four equivalent C2- atoms. All Th–C bond lengths are 2.61 Å. Ni2+ is bonded to four equivalent B3- atoms to form NiB4 tetrahedra that share corners with four equivalent CTh4B2 octahedra, corners with four equivalent NiB4 tetrahedra, and edges with four equivalent NiB4 tetrahedra. The corner-sharing octahedral tilt angles are 61°. All Ni–B bond lengths are 2.11 Å. B3- is bonded in a distorted single-bond geometry to four equivalent Ni2+ and one C2- atom. The B–C bond length is 1.51 Å. C2- is bonded to four equivalent Th4+ and two equivalent B3- atoms to form distorted CTh4B2 octahedra that share corners with four equivalent CTh4B2 octahedra, corners with eight equivalent NiB4 tetrahedra, and edges with four equivalent CTh4B2 octahedra. The corner-sharing octahedral tilt angles are 0°.},
doi = {10.17188/1355197},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}