Materials Data on Pr5Si4 by Materials Project
Pr5Si4 crystallizes in the tetragonal P4_12_12 space group. The structure is three-dimensional. there are three inequivalent Pr+3.20+ sites. In the first Pr+3.20+ site, Pr+3.20+ is bonded to six Si4- atoms to form a mixture of face and corner-sharing PrSi6 octahedra. The corner-sharing octahedra tilt angles range from 42–57°. There are a spread of Pr–Si bond distances ranging from 3.15–3.21 Å. In the second Pr+3.20+ site, Pr+3.20+ is bonded to six Si4- atoms to form a mixture of face, edge, and corner-sharing PrSi6 octahedra. The corner-sharing octahedra tilt angles range from 40–46°. There are a spread of Pr–Si bond distances ranging from 3.18–3.37 Å. In the third Pr+3.20+ site, Pr+3.20+ is bonded to six Si4- atoms to form a mixture of distorted face, edge, and corner-sharing PrSi6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 38–42°. There are a spread of Pr–Si bond distances ranging from 2.99–3.14 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 8-coordinate geometry to seven Pr+3.20+ and one Si4- atom. The Si–Si bond length is 2.47 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to eight Pr+3.20+ 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:
- 1266543
- Report Number(s):
- mp-542465
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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