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Title: Materials Data on Tb8Rh5C12 by Materials Project

Abstract

Tb8Rh5C12 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded in a 5-coordinate geometry to nine C+3.33- atoms. There are a spread of Tb–C bond distances ranging from 2.43–2.81 Å. In the second Tb3+ site, Tb3+ is bonded in a 9-coordinate geometry to nine C+3.33- atoms. There are a spread of Tb–C bond distances ranging from 2.36–2.95 Å. In the third Tb3+ site, Tb3+ is bonded to six C+3.33- atoms to form TbC6 octahedra that share corners with four CTb5C octahedra and faces with two equivalent TbC6 octahedra. The corner-sharing octahedra tilt angles range from 43–105°. There are four shorter (2.60 Å) and two longer (2.68 Å) Tb–C bond lengths. In the fourth Tb3+ site, Tb3+ is bonded in a 2-coordinate geometry to four C+3.33- atoms. There are two shorter (2.66 Å) and two longer (2.97 Å) Tb–C bond lengths. There are three inequivalent Rh+3.20+ sites. In the first Rh+3.20+ site, Rh+3.20+ is bonded in a linear geometry to two equivalent C+3.33- atoms. Both Rh–C bond lengths are 1.97 Å. In the second Rh+3.20+ site, Rh+3.20+ is bonded in a linear geometry to twomore » C+3.33- atoms. Both Rh–C bond lengths are 2.01 Å. In the third Rh+3.20+ site, Rh+3.20+ is bonded in a water-like geometry to two C+3.33- atoms. There are one shorter (2.11 Å) and one longer (2.28 Å) Rh–C bond lengths. There are six inequivalent C+3.33- sites. In the first C+3.33- site, C+3.33- is bonded to five Tb3+ and one C+3.33- atom to form a mixture of distorted edge and corner-sharing CTb5C octahedra. The corner-sharing octahedra tilt angles range from 7–15°. The C–C bond length is 1.34 Å. In the second C+3.33- site, C+3.33- is bonded in a 4-coordinate geometry to six Tb3+, one Rh+3.20+, and one C+3.33- atom. The C–C bond length is 1.35 Å. In the third C+3.33- site, C+3.33- is bonded to five Tb3+ and one C+3.33- atom to form CTb5C octahedra that share corners with two equivalent TbC6 octahedra, corners with four equivalent CTb5C octahedra, and edges with eight CTb5C octahedra. The corner-sharing octahedra tilt angles range from 7–43°. In the fourth C+3.33- site, C+3.33- is bonded to four Tb3+, one Rh+3.20+, and one C+3.33- atom to form CTb4RhC octahedra that share a cornercorner with one CTb4RhC octahedra, corners with two equivalent TbC6 octahedra, and edges with two equivalent CTb4RhC octahedra. The corner-sharing octahedra tilt angles range from 0–105°. The C–C bond length is 1.30 Å. In the fifth C+3.33- site, C+3.33- is bonded in a 6-coordinate geometry to four Tb3+, one Rh+3.20+, and one C+3.33- atom. In the sixth C+3.33- site, C+3.33- is bonded in a 7-coordinate geometry to four Tb3+, two Rh+3.20+, and one C+3.33- atom.« less

Publication Date:
Other Number(s):
mp-1191018
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; Tb8Rh5C12; C-Rh-Tb
OSTI Identifier:
1652234
DOI:
https://doi.org/10.17188/1652234

Citation Formats

The Materials Project. Materials Data on Tb8Rh5C12 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1652234.
The Materials Project. Materials Data on Tb8Rh5C12 by Materials Project. United States. doi:https://doi.org/10.17188/1652234
The Materials Project. 2019. "Materials Data on Tb8Rh5C12 by Materials Project". United States. doi:https://doi.org/10.17188/1652234. https://www.osti.gov/servlets/purl/1652234. Pub date:Fri Jan 11 00:00:00 EST 2019
@article{osti_1652234,
title = {Materials Data on Tb8Rh5C12 by Materials Project},
author = {The Materials Project},
abstractNote = {Tb8Rh5C12 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded in a 5-coordinate geometry to nine C+3.33- atoms. There are a spread of Tb–C bond distances ranging from 2.43–2.81 Å. In the second Tb3+ site, Tb3+ is bonded in a 9-coordinate geometry to nine C+3.33- atoms. There are a spread of Tb–C bond distances ranging from 2.36–2.95 Å. In the third Tb3+ site, Tb3+ is bonded to six C+3.33- atoms to form TbC6 octahedra that share corners with four CTb5C octahedra and faces with two equivalent TbC6 octahedra. The corner-sharing octahedra tilt angles range from 43–105°. There are four shorter (2.60 Å) and two longer (2.68 Å) Tb–C bond lengths. In the fourth Tb3+ site, Tb3+ is bonded in a 2-coordinate geometry to four C+3.33- atoms. There are two shorter (2.66 Å) and two longer (2.97 Å) Tb–C bond lengths. There are three inequivalent Rh+3.20+ sites. In the first Rh+3.20+ site, Rh+3.20+ is bonded in a linear geometry to two equivalent C+3.33- atoms. Both Rh–C bond lengths are 1.97 Å. In the second Rh+3.20+ site, Rh+3.20+ is bonded in a linear geometry to two C+3.33- atoms. Both Rh–C bond lengths are 2.01 Å. In the third Rh+3.20+ site, Rh+3.20+ is bonded in a water-like geometry to two C+3.33- atoms. There are one shorter (2.11 Å) and one longer (2.28 Å) Rh–C bond lengths. There are six inequivalent C+3.33- sites. In the first C+3.33- site, C+3.33- is bonded to five Tb3+ and one C+3.33- atom to form a mixture of distorted edge and corner-sharing CTb5C octahedra. The corner-sharing octahedra tilt angles range from 7–15°. The C–C bond length is 1.34 Å. In the second C+3.33- site, C+3.33- is bonded in a 4-coordinate geometry to six Tb3+, one Rh+3.20+, and one C+3.33- atom. The C–C bond length is 1.35 Å. In the third C+3.33- site, C+3.33- is bonded to five Tb3+ and one C+3.33- atom to form CTb5C octahedra that share corners with two equivalent TbC6 octahedra, corners with four equivalent CTb5C octahedra, and edges with eight CTb5C octahedra. The corner-sharing octahedra tilt angles range from 7–43°. In the fourth C+3.33- site, C+3.33- is bonded to four Tb3+, one Rh+3.20+, and one C+3.33- atom to form CTb4RhC octahedra that share a cornercorner with one CTb4RhC octahedra, corners with two equivalent TbC6 octahedra, and edges with two equivalent CTb4RhC octahedra. The corner-sharing octahedra tilt angles range from 0–105°. The C–C bond length is 1.30 Å. In the fifth C+3.33- site, C+3.33- is bonded in a 6-coordinate geometry to four Tb3+, one Rh+3.20+, and one C+3.33- atom. In the sixth C+3.33- site, C+3.33- is bonded in a 7-coordinate geometry to four Tb3+, two Rh+3.20+, and one C+3.33- atom.},
doi = {10.17188/1652234},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}