Materials Data on Pr5Si4 by Materials Project

Dataset · Sat May 02 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1266543· OSTI ID:1266543

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: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1266543
• Report Number(s): mp-542465
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Pr-Si
Pr5Si4
crystal structure