Materials Data on Hf8MnTe6 by Materials Project
Hf8MnTe6 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are five inequivalent Hf sites. In the first Hf site, Hf is bonded in a 4-coordinate geometry to two equivalent Mn and two equivalent Te atoms. Both Hf–Mn bond lengths are 2.71 Å. Both Hf–Te bond lengths are 3.01 Å. In the second Hf site, Hf is bonded to five Te atoms to form distorted edge-sharing HfTe5 trigonal bipyramids. There are four shorter (2.86 Å) and one longer (2.88 Å) Hf–Te bond lengths. In the third Hf site, Hf is bonded in a 4-coordinate geometry to one Mn and four Te atoms. The Hf–Mn bond length is 3.15 Å. There are a spread of Hf–Te bond distances ranging from 2.98–3.11 Å. In the fourth Hf site, Hf is bonded in a 5-coordinate geometry to two equivalent Mn and three Te atoms. Both Hf–Mn bond lengths are 2.64 Å. There are two shorter (3.00 Å) and one longer (3.02 Å) Hf–Te bond lengths. In the fifth Hf site, Hf is bonded in a 5-coordinate geometry to one Mn and four equivalent Te atoms. The Hf–Mn bond length is 2.75 Å. All Hf–Te bond lengths are 2.97 Å. Mn is bonded in a 9-coordinate geometry to nine Hf atoms. There are three inequivalent Te sites. In the first Te site, Te is bonded in a 5-coordinate geometry to five Hf atoms. In the second Te site, Te is bonded in a 4-coordinate geometry to four Hf atoms. In the third Te site, Te is bonded to six Hf atoms to form a mixture of distorted edge, corner, and face-sharing TeHf6 pentagonal pyramids.
- 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:
- 1277887
- Report Number(s):
- mp-616615
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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