Materials Data on Y3Ni13B2 by Materials Project
Y3Ni13B2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 6-coordinate geometry to eighteen Ni atoms. There are a spread of Y–Ni bond distances ranging from 2.85–3.25 Å. In the second Y site, Y is bonded in a 12-coordinate geometry to twelve equivalent Ni and six equivalent B atoms. All Y–Ni bond lengths are 2.86 Å. All Y–B bond lengths are 2.85 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a distorted L-shaped geometry to four Y, two equivalent Ni, and two equivalent B atoms. Both Ni–Ni bond lengths are 2.46 Å. Both Ni–B bond lengths are 2.03 Å. In the second Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Y and six Ni atoms. All Ni–Ni bond lengths are 2.43 Å. In the third Ni site, Ni is bonded to four equivalent Y and eight Ni atoms to form a mixture of corner, edge, and face-sharing NiY4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.47 Å. B is bonded in a 6-coordinate geometry to three equivalent Y and six equivalent Ni atoms.
- 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:
- 1274087
- Report Number(s):
- mp-567863
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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