Materials Data on Ca5Ni15B4 by Materials Project
Ca5Ni15B4 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded in a distorted hexagonal planar geometry to six Ni atoms. All Ca–Ni bond lengths are 2.94 Å. In the second Ca site, Ca is bonded in a 12-coordinate geometry to twelve Ni atoms. There are a spread of Ca–Ni bond distances ranging from 2.98–3.07 Å. In the third Ca site, Ca is bonded in a 12-coordinate geometry to twelve Ni and six B atoms. There are six shorter (2.85 Å) and six longer (2.95 Å) Ca–Ni bond lengths. All Ca–B bond lengths are 2.94 Å. There are five inequivalent Ni sites. In the first Ni site, Ni is bonded to six equivalent Ca and six equivalent Ni atoms to form edge-sharing NiCa6Ni6 cuboctahedra. All Ni–Ni bond lengths are 2.61 Å. In the second Ni site, Ni is bonded in a distorted L-shaped geometry to two equivalent Ca, two Ni, and two B atoms. There are one shorter (2.49 Å) and one longer (2.50 Å) Ni–Ni bond lengths. There are one shorter (2.01 Å) and one longer (2.04 Å) Ni–B bond lengths. In the third Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Ca and six equivalent Ni atoms. In the fourth Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Ca and six equivalent Ni atoms. In the fifth Ni site, Ni is bonded in a distorted L-shaped geometry to five Ca, one Ni, and two B atoms. There are one shorter (2.01 Å) and one longer (2.02 Å) Ni–B bond lengths. There are two inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to three equivalent Ca and six Ni atoms. In the second B site, B is bonded in a 6-coordinate geometry to three equivalent Ca and six 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:
- 1202295
- Report Number(s):
- mp-28170
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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