Materials Data on HfCrSi2 by Materials Project
HfCrSi2 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded in a 8-coordinate geometry to eight Si4- atoms. There are a spread of Hf–Si bond distances ranging from 2.74–2.89 Å. In the second Hf4+ site, Hf4+ is bonded to seven Si4- atoms to form a mixture of edge and corner-sharing HfSi7 pentagonal bipyramids. There are a spread of Hf–Si bond distances ranging from 2.70–2.81 Å. There are two inequivalent Cr4+ sites. In the first Cr4+ site, Cr4+ is bonded in a 6-coordinate geometry to six Si4- atoms. There are a spread of Cr–Si bond distances ranging from 2.39–2.50 Å. In the second Cr4+ site, Cr4+ is bonded in a 6-coordinate geometry to six Si4- atoms. There are four shorter (2.48 Å) and two longer (2.50 Å) Cr–Si bond lengths. There are five inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to six Hf4+, two equivalent Cr4+, and one Si4- atom. The Si–Si bond length is 2.43 Å. In the second Si4- site, Si4- is bonded in a 2-coordinate geometry to four equivalent Hf4+, two equivalent Cr4+, and one Si4- atom. The Si–Si bond length is 2.51 Å. In the third Si4- site, Si4- is bonded in a 9-coordinate geometry to five Hf4+ and four Cr4+ atoms. In the fourth Si4- site, Si4- is bonded in a 6-coordinate geometry to two equivalent Hf4+ and four Cr4+ atoms. In the fifth Si4- site, Si4- is bonded in a 7-coordinate geometry to three Hf4+, three Cr4+, and one Si4- atom. The Si–Si bond length is 2.38 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:
- 1744727
- Report Number(s):
- mp-1204660
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
Similar Records
Materials Data on HfReSi2 by Materials Project
Materials Data on Hf3(Mn2Si3)2 by Materials Project