Materials Data on ScH3 by Materials Project
ScH3 is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded in a distorted body-centered cubic geometry to fourteen H1- atoms. There are a spread of Sc–H bond distances ranging from 2.06–2.46 Å. In the second Sc3+ site, Sc3+ is bonded in a distorted body-centered cubic geometry to fourteen H1- atoms. There are a spread of Sc–H bond distances ranging from 2.06–2.46 Å. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded to four Sc3+ atoms to form HSc4 tetrahedra that share corners with twelve equivalent HSc6 octahedra, corners with sixteen equivalent HSc4 tetrahedra, edges with six equivalent HSc4 tetrahedra, and faces with four equivalent HSc6 octahedra. The corner-sharing octahedra tilt angles range from 53–55°. In the second H1- site, H1- is bonded to six Sc3+ atoms to form HSc6 octahedra that share corners with six equivalent HSc6 octahedra, corners with twenty-four equivalent HSc4 tetrahedra, edges with twelve equivalent HSc6 octahedra, and faces with eight equivalent HSc4 tetrahedra. The corner-sharing octahedral tilt angles are 0°.
- 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:
- 1313996
- Report Number(s):
- mp-973053
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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