Materials Data on Pr3CuSiS7 by Materials Project
Pr3CuSiS7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.86–3.11 Å. Cu1+ is bonded in a trigonal planar geometry to three equivalent S2- atoms. All Cu–S bond lengths are 2.26 Å. Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.11 Å) and three longer (2.15 Å) Si–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Pr3+ and one Si4+ atom. In the second S2- site, S2- is bonded in a distorted tetrahedral geometry to three equivalent Pr3+ and one Si4+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four equivalent Pr3+ and one Cu1+ 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:
- 1269046
- Report Number(s):
- mp-555893
- Country of Publication:
- United States
- Language:
- English
Similar Records
Materials Data on Pr6Cd(SiS7)2 by Materials Project
Materials Data on Nd3CuSiS7 by Materials Project
Materials Data on Pr6Mn(SiS7)2 by Materials Project
Dataset
·
Sat May 02 00:00:00 EDT 2020
·
OSTI ID:1682114
Materials Data on Nd3CuSiS7 by Materials Project
Dataset
·
Mon Jul 20 00:00:00 EDT 2020
·
OSTI ID:1269633
Materials Data on Pr6Mn(SiS7)2 by Materials Project
Dataset
·
Thu Apr 30 00:00:00 EDT 2020
·
OSTI ID:1731352