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Title: Materials Data on Tm3Co29(Si2B5)2 by Materials Project

Abstract

Tm3Co28(B5Si2)2Co crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional and consists of two cobalt molecules and one Tm3Co28(B5Si2)2 framework. In the Tm3Co28(B5Si2)2 framework, there are two inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded in a 4-coordinate geometry to four equivalent Si4- atoms. All Tm–Si bond lengths are 3.18 Å. In the second Tm3+ site, Tm3+ is bonded in a 8-coordinate geometry to four equivalent Si4- atoms. All Tm–Si bond lengths are 3.24 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 2.03–2.12 Å. The Co–Si bond length is 2.32 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 (2.07 Å) and two longer (2.12 Å) Co–B bond lengths. The Co–Si bond length is 2.53 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 (2.37more » 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 2.33 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. There are one shorter (2.12 Å) and one longer (2.13 Å) Co–B bond lengths. Both Co–Si bond lengths are 2.64 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 2.05–2.10 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 2.03 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 in a 12-coordinate geometry to three Tm3+ and nine Co+1.28+ atoms.« less

Publication Date:
Other Number(s):
mp-16092
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; Tm3Co29(Si2B5)2; B-Co-Si-Tm
OSTI Identifier:
1191558
DOI:
10.17188/1191558

Citation Formats

The Materials Project. Materials Data on Tm3Co29(Si2B5)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1191558.
The Materials Project. Materials Data on Tm3Co29(Si2B5)2 by Materials Project. United States. doi:10.17188/1191558.
The Materials Project. 2020. "Materials Data on Tm3Co29(Si2B5)2 by Materials Project". United States. doi:10.17188/1191558. https://www.osti.gov/servlets/purl/1191558. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1191558,
title = {Materials Data on Tm3Co29(Si2B5)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Tm3Co28(B5Si2)2Co crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional and consists of two cobalt molecules and one Tm3Co28(B5Si2)2 framework. In the Tm3Co28(B5Si2)2 framework, there are two inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded in a 4-coordinate geometry to four equivalent Si4- atoms. All Tm–Si bond lengths are 3.18 Å. In the second Tm3+ site, Tm3+ is bonded in a 8-coordinate geometry to four equivalent Si4- atoms. All Tm–Si bond lengths are 3.24 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 2.03–2.12 Å. The Co–Si bond length is 2.32 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 (2.07 Å) and two longer (2.12 Å) Co–B bond lengths. The Co–Si bond length is 2.53 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 (2.37 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 2.33 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. There are one shorter (2.12 Å) and one longer (2.13 Å) Co–B bond lengths. Both Co–Si bond lengths are 2.64 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 2.05–2.10 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 2.03 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 in a 12-coordinate geometry to three Tm3+ and nine Co+1.28+ atoms.},
doi = {10.17188/1191558},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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