Materials Data on Ni4B3 by Materials Project
Ni4B3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Ni+2.25+ sites. In the first Ni+2.25+ site, Ni+2.25+ is bonded in a 6-coordinate geometry to six B3- atoms. There are a spread of Ni–B bond distances ranging from 2.12–2.43 Å. In the second Ni+2.25+ site, Ni+2.25+ is bonded to four B3- atoms to form distorted corner-sharing NiB4 tetrahedra. There are a spread of Ni–B bond distances ranging from 2.03–2.10 Å. In the third Ni+2.25+ site, Ni+2.25+ is bonded in a 7-coordinate geometry to seven B3- atoms. There are a spread of Ni–B bond distances ranging from 2.07–2.34 Å. In the fourth Ni+2.25+ site, Ni+2.25+ is bonded in a 6-coordinate geometry to six B3- atoms. There are a spread of Ni–B bond distances ranging from 2.14–2.20 Å. There are three inequivalent B3- sites. In the first B3- site, B3- is bonded in a 9-coordinate geometry to nine Ni+2.25+ atoms. In the second B3- site, B3- is bonded in a 9-coordinate geometry to seven Ni+2.25+ and two equivalent B3- atoms. Both B–B bond lengths are 1.81 Å. In the third B3- site, B3- is bonded in a 9-coordinate geometry to seven Ni+2.25+ and two equivalent B3- atoms. Both B–B bond lengths are 1.78 Å.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1279896
- Report Number(s):
- mp-640067
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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