Materials Data on HfGa2Co by Materials Project
HfCoGa2 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. there are four inequivalent Hf sites. In the first Hf site, Hf is bonded in a 12-coordinate geometry to four equivalent Co and eight Ga atoms. All Hf–Co bond lengths are 2.66 Å. There are four shorter (2.93 Å) and four longer (3.02 Å) Hf–Ga bond lengths. In the second Hf site, Hf is bonded in a 12-coordinate geometry to four equivalent Co and eight Ga atoms. All Hf–Co bond lengths are 2.87 Å. There are four shorter (2.87 Å) and four longer (2.99 Å) Hf–Ga bond lengths. In the third Hf site, Hf is bonded in a 12-coordinate geometry to four Co and ten Ga atoms. There are a spread of Hf–Co bond distances ranging from 2.68–2.90 Å. There are a spread of Hf–Ga bond distances ranging from 2.83–3.33 Å. In the fourth Hf site, Hf is bonded in a 8-coordinate geometry to three Co and nine Ga atoms. There are two shorter (2.72 Å) and one longer (3.06 Å) Hf–Co bond lengths. There are a spread of Hf–Ga bond distances ranging from 2.79–3.05 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded in a 10-coordinate geometry to four Hf and six Ga atoms. There are a spread of Co–Ga bond distances ranging from 2.44–2.61 Å. In the second Co site, Co is bonded in a 10-coordinate geometry to five Hf and five Ga atoms. There are a spread of Co–Ga bond distances ranging from 2.49–2.58 Å. In the third Co site, Co is bonded in a 8-coordinate geometry to eight Ga atoms. There are four shorter (2.48 Å) and four longer (2.51 Å) Co–Ga bond lengths. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 8-coordinate geometry to five Hf, three Co, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.81–3.11 Å. In the second Ga site, Ga is bonded in a 3-coordinate geometry to four Hf, three Co, and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.68–2.84 Å. In the third Ga site, Ga is bonded in a 11-coordinate geometry to six Hf, three Co, and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.82 Å. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to four Hf, three Co, and four Ga 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:
- 1197100
- Report Number(s):
- mp-21660
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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