U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Y2(Ni5B3)3 by Materials Project
Abstract
YY(Ni5B3)3 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional and consists of eight yttrium molecules and one Y(Ni5B3)3 framework. In the Y(Ni5B3)3 framework, Y3+ is bonded in a 2-coordinate geometry to six B3- atoms. There are a spread of Y–B bond distances ranging from 2.78–2.94 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 1.97–2.16 Å. In the second 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 2.02–2.34 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 2.06–2.15 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 1.99–2.14 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 (2.34 Å) and four longer (2.49 Å) Ni–B bond lengths. Inmore »
- Publication Date:
- Other Number(s):
- mp-1204725
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; B-Ni-Y; Y2(Ni5B3)3; crystal structure
- OSTI Identifier:
- 1726416
- DOI:
- https://doi.org/10.17188/1726416
Citation Formats
Materials Data on Y2(Ni5B3)3 by Materials Project. United States: N. p., 2019.
Web. doi:10.17188/1726416.
Materials Data on Y2(Ni5B3)3 by Materials Project. United States. doi:https://doi.org/10.17188/1726416
2019.
"Materials Data on Y2(Ni5B3)3 by Materials Project". United States. doi:https://doi.org/10.17188/1726416. https://www.osti.gov/servlets/purl/1726416. Pub date:Sat Jan 12 04:00:00 UTC 2019
@article{osti_1726416,
title = {Materials Data on Y2(Ni5B3)3 by Materials Project},
abstractNote = {YY(Ni5B3)3 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional and consists of eight yttrium molecules and one Y(Ni5B3)3 framework. In the Y(Ni5B3)3 framework, Y3+ is bonded in a 2-coordinate geometry to six B3- atoms. There are a spread of Y–B bond distances ranging from 2.78–2.94 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 1.97–2.16 Å. In the second 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 2.02–2.34 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 2.06–2.15 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 1.99–2.14 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 (2.34 Å) and four longer (2.49 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 (2.15 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 2.05–2.57 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 (2.07 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 2.15–2.22 Å. There are six inequivalent B3- sites. In the first B3- site, B3- is bonded in a 9-coordinate geometry to one Y3+, seven Ni+1.40+, and one B3- atom. The B–B bond length is 1.98 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 Y3+, six Ni+1.40+, and one B3- atom. The B–B bond length is 1.69 Å. In the sixth B3- site, B3- is bonded in a 9-coordinate geometry to one Y3+, seven Ni+1.40+, and one B3- atom.},
doi = {10.17188/1726416},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Sat Jan 12 04:00:00 UTC 2019},
month = {Sat Jan 12 04:00:00 UTC 2019}
}