Materials Data on Pr3AlNiS7 by Materials Project

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

DOI:https://doi.org/10.17188/1699896· OSTI ID:1699896

Pr3NiAlS7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Pr3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pr–S bond distances ranging from 2.85–3.04 Å. Ni2+ is bonded to six equivalent S2- atoms to form face-sharing NiS6 octahedra. There are three shorter (2.43 Å) and three longer (2.56 Å) Ni–S bond lengths. Al3+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.22 Å) and three longer (2.26 Å) Al–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Pr3+ and two equivalent Ni2+ atoms to form distorted SPr3Ni2 square pyramids that share corners with two equivalent SPr3Ni2 square pyramids, corners with three equivalent SPr3Al tetrahedra, edges with four equivalent SPr3Ni2 square pyramids, and faces with two equivalent SPr3Ni2 square pyramids. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Pr3+ and one Al3+ atom. In the third S2- site, S2- is bonded to three equivalent Pr3+ and one Al3+ atom to form distorted corner-sharing SPr3Al tetrahedra.

• 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: 1699896
• Report Number(s): mp-1191447
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Al-Ni-Pr-S
Pr3AlNiS7
crystal structure