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Title: Materials Data on Tb12(ReC3)5 by Materials Project

Abstract

Tb12(ReC3)5 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are three inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded to five C+3.47- atoms to form distorted TbC5 square pyramids that share a cornercorner with one CTb4ReC octahedra, corners with three equivalent TbC5 square pyramids, edges with four equivalent TbC8 hexagonal bipyramids, and an edgeedge with one TbC5 square pyramid. The corner-sharing octahedral tilt angles are 42°. There are a spread of Tb–C bond distances ranging from 2.36–2.59 Å. In the second Tb3+ site, Tb3+ is bonded to eight C+3.47- atoms to form distorted TbC8 hexagonal bipyramids that share corners with four equivalent TbC8 hexagonal bipyramids, corners with two equivalent CTb4ReC octahedra, edges with two equivalent TbC8 hexagonal bipyramids, and edges with eight equivalent TbC5 square pyramids. The corner-sharing octahedral tilt angles are 98°. There are a spread of Tb–C bond distances ranging from 2.59–2.80 Å. In the third Tb3+ site, Tb3+ is bonded in a rectangular see-saw-like geometry to four C+3.47- atoms. There are two shorter (2.54 Å) and two longer (2.57 Å) Tb–C bond lengths. There are two inequivalent Re+3.20+ sites. In the first Re+3.20+ site, Re+3.20+ is bonded in a distortedmore » T-shaped geometry to three C+3.47- atoms. There are one shorter (1.95 Å) and two longer (2.06 Å) Re–C bond lengths. In the second Re+3.20+ site, Re+3.20+ is bonded in a trigonal planar geometry to three equivalent C+3.47- atoms. All Re–C bond lengths are 1.91 Å. There are four inequivalent C+3.47- sites. In the first C+3.47- site, C+3.47- is bonded to five Tb3+ and one Re+3.20+ atom to form a mixture of corner and edge-sharing CTb5Re octahedra. The corner-sharing octahedra tilt angles range from 5–74°. In the second C+3.47- site, C+3.47- is bonded to four Tb3+, one Re+3.20+, and one C+3.47- atom to form distorted CTb4ReC octahedra that share corners with two equivalent TbC8 hexagonal bipyramids, corners with six CTb5Re octahedra, corners with two equivalent TbC5 square pyramids, and edges with six CTb5Re octahedra. The corner-sharing octahedra tilt angles range from 42–74°. The C–C bond length is 1.35 Å. In the third C+3.47- site, C+3.47- is bonded in a 5-coordinate geometry to four Tb3+ and one C+3.47- atom. In the fourth C+3.47- site, C+3.47- is bonded to four Tb3+ and two equivalent Re+3.20+ atoms to form CTb4Re2 octahedra that share corners with four equivalent CTb4Re2 octahedra and edges with six CTb5Re octahedra. The corner-sharing octahedra tilt angles range from 5–27°.« less

Publication Date:
Other Number(s):
mp-1204651
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Tb12(ReC3)5; C-Re-Tb
OSTI Identifier:
1729069
DOI:
https://doi.org/10.17188/1729069

Citation Formats

The Materials Project. Materials Data on Tb12(ReC3)5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1729069.
The Materials Project. Materials Data on Tb12(ReC3)5 by Materials Project. United States. doi:https://doi.org/10.17188/1729069
The Materials Project. 2020. "Materials Data on Tb12(ReC3)5 by Materials Project". United States. doi:https://doi.org/10.17188/1729069. https://www.osti.gov/servlets/purl/1729069. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1729069,
title = {Materials Data on Tb12(ReC3)5 by Materials Project},
author = {The Materials Project},
abstractNote = {Tb12(ReC3)5 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are three inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded to five C+3.47- atoms to form distorted TbC5 square pyramids that share a cornercorner with one CTb4ReC octahedra, corners with three equivalent TbC5 square pyramids, edges with four equivalent TbC8 hexagonal bipyramids, and an edgeedge with one TbC5 square pyramid. The corner-sharing octahedral tilt angles are 42°. There are a spread of Tb–C bond distances ranging from 2.36–2.59 Å. In the second Tb3+ site, Tb3+ is bonded to eight C+3.47- atoms to form distorted TbC8 hexagonal bipyramids that share corners with four equivalent TbC8 hexagonal bipyramids, corners with two equivalent CTb4ReC octahedra, edges with two equivalent TbC8 hexagonal bipyramids, and edges with eight equivalent TbC5 square pyramids. The corner-sharing octahedral tilt angles are 98°. There are a spread of Tb–C bond distances ranging from 2.59–2.80 Å. In the third Tb3+ site, Tb3+ is bonded in a rectangular see-saw-like geometry to four C+3.47- atoms. There are two shorter (2.54 Å) and two longer (2.57 Å) Tb–C bond lengths. There are two inequivalent Re+3.20+ sites. In the first Re+3.20+ site, Re+3.20+ is bonded in a distorted T-shaped geometry to three C+3.47- atoms. There are one shorter (1.95 Å) and two longer (2.06 Å) Re–C bond lengths. In the second Re+3.20+ site, Re+3.20+ is bonded in a trigonal planar geometry to three equivalent C+3.47- atoms. All Re–C bond lengths are 1.91 Å. There are four inequivalent C+3.47- sites. In the first C+3.47- site, C+3.47- is bonded to five Tb3+ and one Re+3.20+ atom to form a mixture of corner and edge-sharing CTb5Re octahedra. The corner-sharing octahedra tilt angles range from 5–74°. In the second C+3.47- site, C+3.47- is bonded to four Tb3+, one Re+3.20+, and one C+3.47- atom to form distorted CTb4ReC octahedra that share corners with two equivalent TbC8 hexagonal bipyramids, corners with six CTb5Re octahedra, corners with two equivalent TbC5 square pyramids, and edges with six CTb5Re octahedra. The corner-sharing octahedra tilt angles range from 42–74°. The C–C bond length is 1.35 Å. In the third C+3.47- site, C+3.47- is bonded in a 5-coordinate geometry to four Tb3+ and one C+3.47- atom. In the fourth C+3.47- site, C+3.47- is bonded to four Tb3+ and two equivalent Re+3.20+ atoms to form CTb4Re2 octahedra that share corners with four equivalent CTb4Re2 octahedra and edges with six CTb5Re octahedra. The corner-sharing octahedra tilt angles range from 5–27°.},
doi = {10.17188/1729069},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}