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Title: Materials Data on Tm2(Ni5B3)3 by Materials Project

Abstract

TmTm(Ni5B3)3 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional and consists of eight thulium molecules and one Tm(Ni5B3)3 framework. In the Tm(Ni5B3)3 framework, Tm3+ is bonded in a 2-coordinate geometry to six B3- atoms. There are a spread of Tm–B bond distances ranging from 2.76–2.93 Å. There are ten inequivalent Ni+1.40+ sites. In the first Ni+1.40+ site, Ni+1.40+ is bonded in a distorted rectangular see-saw-like geometry to four B3- atoms. There are a spread of Ni–B bond distances ranging from 1.96–2.15 Å. In the second Ni+1.40+ site, Ni+1.40+ is bonded in a 4-coordinate geometry to five B3- atoms. There are a spread of Ni–B bond distances ranging from 2.03–2.56 Å. In the third Ni+1.40+ site, Ni+1.40+ is bonded in a 5-coordinate geometry to five B3- atoms. There are a spread of Ni–B bond distances ranging from 2.07–2.15 Å. In the fourth Ni+1.40+ site, Ni+1.40+ is bonded in a 4-coordinate geometry to four B3- atoms. There are a spread of Ni–B bond distances ranging from 1.98–2.13 Å. In the fifth Ni+1.40+ site, Ni+1.40+ is bonded in an octahedral geometry to six B3- atoms. There are two shorter (2.33 Å) and four longer (2.50 Å) Ni–B bond lengths. Inmore » the sixth Ni+1.40+ site, Ni+1.40+ is bonded in a square co-planar geometry to four B3- atoms. There are two shorter (2.01 Å) and two longer (2.14 Å) Ni–B bond lengths. In the seventh Ni+1.40+ site, Ni+1.40+ is bonded in a distorted T-shaped geometry to four B3- atoms. There are a spread of Ni–B bond distances ranging from 2.05–2.56 Å. In the eighth Ni+1.40+ site, Ni+1.40+ is bonded in a see-saw-like geometry to four B3- atoms. There are a spread of Ni–B bond distances ranging from 2.02–2.15 Å. In the ninth Ni+1.40+ site, Ni+1.40+ is bonded in a 4-coordinate geometry to four B3- atoms. There are two shorter (2.02 Å) and two longer (2.08 Å) Ni–B bond lengths. In the tenth Ni+1.40+ site, Ni+1.40+ is bonded in a distorted rectangular see-saw-like geometry to four B3- atoms. There are a spread of Ni–B bond distances ranging from 2.14–2.23 Å. There are six inequivalent B3- sites. In the first B3- site, B3- is bonded in a 9-coordinate geometry to one Tm3+, seven Ni+1.40+, and one B3- atom. The B–B bond length is 1.99 Å. In the second B3- site, B3- is bonded to seven Ni+1.40+ atoms to form distorted corner-sharing BNi7 pentagonal bipyramids. In the third B3- site, B3- is bonded in a 9-coordinate geometry to eight Ni+1.40+ and one B3- atom. The B–B bond length is 1.88 Å. In the fourth B3- site, B3- is bonded in a 9-coordinate geometry to eight Ni+1.40+ and one B3- atom. In the fifth B3- site, B3- is bonded in a 9-coordinate geometry to one Tm3+, seven Ni+1.40+, and one B3- atom. The B–B bond length is 1.70 Å. In the sixth B3- site, B3- is bonded in a 9-coordinate geometry to one Tm3+, seven Ni+1.40+, and one B3- atom.« less

Publication Date:
Other Number(s):
mp-1203552
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; Tm2(Ni5B3)3; B-Ni-Tm
OSTI Identifier:
1751429
DOI:
https://doi.org/10.17188/1751429

Citation Formats

The Materials Project. Materials Data on Tm2(Ni5B3)3 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1751429.
The Materials Project. Materials Data on Tm2(Ni5B3)3 by Materials Project. United States. doi:https://doi.org/10.17188/1751429
The Materials Project. 2019. "Materials Data on Tm2(Ni5B3)3 by Materials Project". United States. doi:https://doi.org/10.17188/1751429. https://www.osti.gov/servlets/purl/1751429. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1751429,
title = {Materials Data on Tm2(Ni5B3)3 by Materials Project},
author = {The Materials Project},
abstractNote = {TmTm(Ni5B3)3 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional and consists of eight thulium molecules and one Tm(Ni5B3)3 framework. In the Tm(Ni5B3)3 framework, Tm3+ is bonded in a 2-coordinate geometry to six B3- atoms. There are a spread of Tm–B bond distances ranging from 2.76–2.93 Å. There are ten inequivalent Ni+1.40+ sites. In the first Ni+1.40+ site, Ni+1.40+ is bonded in a distorted rectangular see-saw-like geometry to four B3- atoms. There are a spread of Ni–B bond distances ranging from 1.96–2.15 Å. In the second Ni+1.40+ site, Ni+1.40+ is bonded in a 4-coordinate geometry to five B3- atoms. There are a spread of Ni–B bond distances ranging from 2.03–2.56 Å. In the third Ni+1.40+ site, Ni+1.40+ is bonded in a 5-coordinate geometry to five B3- atoms. There are a spread of Ni–B bond distances ranging from 2.07–2.15 Å. In the fourth Ni+1.40+ site, Ni+1.40+ is bonded in a 4-coordinate geometry to four B3- atoms. There are a spread of Ni–B bond distances ranging from 1.98–2.13 Å. In the fifth Ni+1.40+ site, Ni+1.40+ is bonded in an octahedral geometry to six B3- atoms. There are two shorter (2.33 Å) and four longer (2.50 Å) Ni–B bond lengths. In the sixth Ni+1.40+ site, Ni+1.40+ is bonded in a square co-planar geometry to four B3- atoms. There are two shorter (2.01 Å) and two longer (2.14 Å) Ni–B bond lengths. In the seventh Ni+1.40+ site, Ni+1.40+ is bonded in a distorted T-shaped geometry to four B3- atoms. There are a spread of Ni–B bond distances ranging from 2.05–2.56 Å. In the eighth Ni+1.40+ site, Ni+1.40+ is bonded in a see-saw-like geometry to four B3- atoms. There are a spread of Ni–B bond distances ranging from 2.02–2.15 Å. In the ninth Ni+1.40+ site, Ni+1.40+ is bonded in a 4-coordinate geometry to four B3- atoms. There are two shorter (2.02 Å) and two longer (2.08 Å) Ni–B bond lengths. In the tenth Ni+1.40+ site, Ni+1.40+ is bonded in a distorted rectangular see-saw-like geometry to four B3- atoms. There are a spread of Ni–B bond distances ranging from 2.14–2.23 Å. There are six inequivalent B3- sites. In the first B3- site, B3- is bonded in a 9-coordinate geometry to one Tm3+, seven Ni+1.40+, and one B3- atom. The B–B bond length is 1.99 Å. In the second B3- site, B3- is bonded to seven Ni+1.40+ atoms to form distorted corner-sharing BNi7 pentagonal bipyramids. In the third B3- site, B3- is bonded in a 9-coordinate geometry to eight Ni+1.40+ and one B3- atom. The B–B bond length is 1.88 Å. In the fourth B3- site, B3- is bonded in a 9-coordinate geometry to eight Ni+1.40+ and one B3- atom. In the fifth B3- site, B3- is bonded in a 9-coordinate geometry to one Tm3+, seven Ni+1.40+, and one B3- atom. The B–B bond length is 1.70 Å. In the sixth B3- site, B3- is bonded in a 9-coordinate geometry to one Tm3+, seven Ni+1.40+, and one B3- atom.},
doi = {10.17188/1751429},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}