U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Tb3Co29(Si2B5)2 by Materials Project
Abstract
CoTb3Co28(B5Si2)2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional and consists of two cobalt molecules and one Tb3Co28(B5Si2)2 framework. In the Tb3Co28(B5Si2)2 framework, there are two inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded in a 4-coordinate geometry to four equivalent Si4- atoms. All Tb–Si bond lengths are 3.19 Å. In the second Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to four equivalent Si4- atoms. All Tb–Si bond lengths are 3.25 Å. There are six inequivalent Co+1.28+ sites. In the first Co+1.28+ site, Co+1.28+ is bonded in a distorted rectangular see-saw-like geometry to three B3- and one Si4- atom. There are a spread of Co–B bond distances ranging from 2.04–2.12 Å. The Co–Si bond length is 2.33 Å. In the second Co+1.28+ site, Co+1.28+ is bonded in a distorted T-shaped geometry to three B3- and one Si4- atom. There are one shorter (2.08 Å) and two longer (2.12 Å) Co–B bond lengths. The Co–Si bond length is 2.55 Å. In the third Co+1.28+ site, Co+1.28+ is bonded in a distorted single-bond geometry to one B3- and three equivalent Si4- atoms. The Co–B bond length is 1.90 Å. There are one shorter (2.38more »
- Authors:
- Publication Date:
- 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)
- Contributing Org.:
- MIT; UC Berkeley; Duke; U Louvain
- OSTI Identifier:
- 1191556
- Report Number(s):
- mp-16088
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- Resource Type:
- Data
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 36 MATERIALS SCIENCE; crystal structure; Tb3Co29(Si2B5)2; B-Co-Si-Tb
Citation Formats
The Materials Project. Materials Data on Tb3Co29(Si2B5)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1191556.
The Materials Project. Materials Data on Tb3Co29(Si2B5)2 by Materials Project. United States. https://doi.org/10.17188/1191556
The Materials Project. 2020.
"Materials Data on Tb3Co29(Si2B5)2 by Materials Project". United States. https://doi.org/10.17188/1191556. https://www.osti.gov/servlets/purl/1191556.
@article{osti_1191556,
title = {Materials Data on Tb3Co29(Si2B5)2 by Materials Project},
author = {The Materials Project},
abstractNote = {CoTb3Co28(B5Si2)2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional and consists of two cobalt molecules and one Tb3Co28(B5Si2)2 framework. In the Tb3Co28(B5Si2)2 framework, there are two inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded in a 4-coordinate geometry to four equivalent Si4- atoms. All Tb–Si bond lengths are 3.19 Å. In the second Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to four equivalent Si4- atoms. All Tb–Si bond lengths are 3.25 Å. There are six inequivalent Co+1.28+ sites. In the first Co+1.28+ site, Co+1.28+ is bonded in a distorted rectangular see-saw-like geometry to three B3- and one Si4- atom. There are a spread of Co–B bond distances ranging from 2.04–2.12 Å. The Co–Si bond length is 2.33 Å. In the second Co+1.28+ site, Co+1.28+ is bonded in a distorted T-shaped geometry to three B3- and one Si4- atom. There are one shorter (2.08 Å) and two longer (2.12 Å) Co–B bond lengths. The Co–Si bond length is 2.55 Å. In the third Co+1.28+ site, Co+1.28+ is bonded in a distorted single-bond geometry to one B3- and three equivalent Si4- atoms. The Co–B bond length is 1.90 Å. There are one shorter (2.38 Å) and two longer (2.42 Å) Co–Si bond lengths. In the fourth Co+1.28+ site, Co+1.28+ is bonded in a distorted rectangular see-saw-like geometry to three B3- and one Si4- atom. There are a spread of Co–B bond distances ranging from 2.05–2.12 Å. The Co–Si bond length is 2.35 Å. In the fifth Co+1.28+ site, Co+1.28+ is bonded in a distorted bent 150 degrees geometry to two B3- and two equivalent Si4- atoms. Both Co–B bond lengths are 2.13 Å. Both Co–Si bond lengths are 2.66 Å. In the sixth Co+1.28+ site, Co+1.28+ is bonded in a square co-planar geometry to four B3- atoms. There are a spread of Co–B bond distances ranging from 2.06–2.11 Å. There are four inequivalent B3- sites. In the first B3- site, B3- is bonded in a 9-coordinate geometry to eight Co+1.28+ and one B3- atom. The B–B bond length is 2.04 Å. In the second B3- site, B3- is bonded in a 7-coordinate geometry to seven Co+1.28+ atoms. In the third B3- site, B3- is bonded in a 9-coordinate geometry to eight Co+1.28+ and one B3- atom. The B–B bond length is 2.00 Å. In the fourth B3- site, B3- is bonded in a 9-coordinate geometry to eight Co+1.28+ and one B3- atom. Si4- is bonded to three Tb3+ and nine Co+1.28+ atoms to form a mixture of distorted edge, face, and corner-sharing SiTb3Co9 cuboctahedra.},
doi = {10.17188/1191556},
url = {https://www.osti.gov/biblio/1191556},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Thu Apr 30 00:00:00 EDT 2020},
month = {Thu Apr 30 00:00:00 EDT 2020}
}