Materials Data on PrS2 by Materials Project

Dataset · Thu Jul 23 00:00:00 EDT 2020

DOI:https://doi.org/10.17188/1192452· OSTI ID:1192452

The Materials Project

PrS2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Pr4+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Pr–S bond distances ranging from 2.88–3.21 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to five equivalent Pr4+ atoms to form a mixture of distorted corner and edge-sharing SPr5 trigonal bipyramids. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four equivalent Pr4+ and one S2- atom. The S–S bond length is 2.12 Å. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four equivalent Pr4+ and one S2- 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: 1192452
• Report Number(s): mp-17329
• Resource Relation: Related Information: https://materialsproject.org/citing
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
crystal structure
PrS2
Pr-S