Materials Data on Hf2Sc3Si4 by Materials Project
Sc3Hf2Si4 crystallizes in the tetragonal P4_12_12 space group. The structure is three-dimensional. there are two inequivalent Sc+2.67+ sites. In the first Sc+2.67+ site, Sc+2.67+ is bonded to six Si4- atoms to form ScSi6 octahedra that share corners with four equivalent ScSi6 octahedra, corners with eight equivalent ScSi7 pentagonal bipyramids, corners with six equivalent HfSi6 pentagonal pyramids, faces with four equivalent ScSi7 pentagonal bipyramids, and faces with four equivalent HfSi6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 54°. There are a spread of Sc–Si bond distances ranging from 2.73–2.94 Å. In the second Sc+2.67+ site, Sc+2.67+ is bonded to seven Si4- atoms to form distorted ScSi7 pentagonal bipyramids that share corners with four equivalent ScSi6 octahedra, corners with six equivalent ScSi7 pentagonal bipyramids, corners with five equivalent HfSi6 pentagonal pyramids, edges with three equivalent ScSi7 pentagonal bipyramids, edges with two equivalent HfSi6 pentagonal pyramids, faces with two equivalent ScSi6 octahedra, faces with two equivalent ScSi7 pentagonal bipyramids, and faces with four equivalent HfSi6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 44–52°. There are a spread of Sc–Si bond distances ranging from 2.76–3.08 Å. Hf4+ is bonded to six Si4- atoms to form distorted HfSi6 pentagonal pyramids that share corners with three equivalent ScSi6 octahedra, corners with five equivalent ScSi7 pentagonal bipyramids, corners with four equivalent HfSi6 pentagonal pyramids, edges with two equivalent ScSi7 pentagonal bipyramids, edges with four equivalent HfSi6 pentagonal pyramids, faces with two equivalent ScSi6 octahedra, and faces with four equivalent ScSi7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 35–45°. There are a spread of Hf–Si bond distances ranging from 2.63–2.81 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to five Sc+2.67+, three equivalent Hf4+, and one Si4- atom. The Si–Si bond length is 2.51 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to five Sc+2.67+, three equivalent Hf4+, and one Si4- atom.
- 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:
- 1719774
- Report Number(s):
- mp-1200760
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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