U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on TbY3Ni8(B2C)4 by Materials Project
Abstract
TbY3Ni8(B2C)4 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Tb3+ is bonded in a square co-planar geometry to four equivalent C4- atoms. All Tb–C bond lengths are 2.50 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a rectangular see-saw-like geometry to four equivalent C4- atoms. All Y–C bond lengths are 2.50 Å. In the second Y3+ site, Y3+ is bonded in a square co-planar geometry to four equivalent C4- atoms. All Y–C bond lengths are 2.50 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to four B+1.50- atoms to form NiB4 tetrahedra that share corners with four CTb4B2 octahedra, corners with four equivalent NiB4 tetrahedra, and edges with four equivalent NiB4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. All Ni–B bond lengths are 2.09 Å. In the second Ni2+ site, Ni2+ is bonded to four B+1.50- atoms to form NiB4 tetrahedra that share corners with four CY4B2 octahedra, corners with four equivalent NiB4 tetrahedra, and edges with four equivalent NiB4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. All Ni–B bond lengths are 2.09 Å. There are four inequivalent B+1.50- sites.more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1217451
- 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; TbY3Ni8(B2C)4; B-C-Ni-Tb-Y
- OSTI Identifier:
- 1714880
- DOI:
- https://doi.org/10.17188/1714880
Citation Formats
The Materials Project. Materials Data on TbY3Ni8(B2C)4 by Materials Project. United States: N. p., 2019.
Web. doi:10.17188/1714880.
The Materials Project. Materials Data on TbY3Ni8(B2C)4 by Materials Project. United States. doi:https://doi.org/10.17188/1714880
The Materials Project. 2019.
"Materials Data on TbY3Ni8(B2C)4 by Materials Project". United States. doi:https://doi.org/10.17188/1714880. https://www.osti.gov/servlets/purl/1714880. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1714880,
title = {Materials Data on TbY3Ni8(B2C)4 by Materials Project},
author = {The Materials Project},
abstractNote = {TbY3Ni8(B2C)4 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Tb3+ is bonded in a square co-planar geometry to four equivalent C4- atoms. All Tb–C bond lengths are 2.50 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a rectangular see-saw-like geometry to four equivalent C4- atoms. All Y–C bond lengths are 2.50 Å. In the second Y3+ site, Y3+ is bonded in a square co-planar geometry to four equivalent C4- atoms. All Y–C bond lengths are 2.50 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to four B+1.50- atoms to form NiB4 tetrahedra that share corners with four CTb4B2 octahedra, corners with four equivalent NiB4 tetrahedra, and edges with four equivalent NiB4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. All Ni–B bond lengths are 2.09 Å. In the second Ni2+ site, Ni2+ is bonded to four B+1.50- atoms to form NiB4 tetrahedra that share corners with four CY4B2 octahedra, corners with four equivalent NiB4 tetrahedra, and edges with four equivalent NiB4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. All Ni–B bond lengths are 2.09 Å. There are four inequivalent B+1.50- sites. In the first B+1.50- site, B+1.50- is bonded in a distorted single-bond geometry to four equivalent Ni2+ and one C4- atom. The B–C bond length is 1.49 Å. In the second B+1.50- site, B+1.50- is bonded in a distorted single-bond geometry to four equivalent Ni2+ and one C4- atom. The B–C bond length is 1.49 Å. In the third B+1.50- site, B+1.50- is bonded in a distorted single-bond geometry to four equivalent Ni2+ and one C4- atom. The B–C bond length is 1.49 Å. In the fourth B+1.50- site, B+1.50- is bonded in a distorted single-bond geometry to four equivalent Ni2+ and one C4- atom. The B–C bond length is 1.49 Å. There are three inequivalent C4- sites. In the first C4- site, C4- is bonded to four equivalent Tb3+ and two equivalent B+1.50- atoms to form distorted CTb4B2 octahedra that share corners with four equivalent CTb4B2 octahedra, corners with eight equivalent NiB4 tetrahedra, and edges with four equivalent CTb4B2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second C4- site, C4- is bonded to four equivalent Y3+ and two B+1.50- atoms to form distorted CY4B2 octahedra that share corners with four equivalent CY4B2 octahedra, corners with eight NiB4 tetrahedra, and edges with four equivalent CY4B2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third C4- site, C4- is bonded to four equivalent Y3+ and two equivalent B+1.50- atoms to form distorted CY4B2 octahedra that share corners with four equivalent CY4B2 octahedra, corners with eight equivalent NiB4 tetrahedra, and edges with four equivalent CY4B2 octahedra. The corner-sharing octahedral tilt angles are 0°.},
doi = {10.17188/1714880},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}