Materials Data on Pr5S9 by Materials Project

Dataset · Fri May 01 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1680616· OSTI ID:1680616

Pr5S9 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are five inequivalent Pr+3.60+ sites. In the first Pr+3.60+ site, Pr+3.60+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.88–3.02 Å. In the second Pr+3.60+ site, Pr+3.60+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Pr–S bond distances ranging from 2.91–3.09 Å. In the third Pr+3.60+ site, Pr+3.60+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.88–3.04 Å. In the fourth Pr+3.60+ site, Pr+3.60+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.86–3.14 Å. In the fifth Pr+3.60+ site, Pr+3.60+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.87–3.14 Å. There are ten inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to four Pr+3.60+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to four Pr+3.60+ atoms. In the third S2- site, S2- is bonded in a 8-coordinate geometry to four Pr+3.60+ and four S2- atoms. There are a spread of S–S bond distances ranging from 2.51–2.79 Å. In the fourth S2- site, S2- is bonded to five Pr+3.60+ atoms to form a mixture of distorted edge and corner-sharing SPr5 trigonal bipyramids. In the fifth S2- site, S2- is bonded to five Pr+3.60+ atoms to form a mixture of distorted edge and corner-sharing SPr5 trigonal bipyramids. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to five Pr+3.60+ atoms. In the seventh S2- site, S2- is bonded to five Pr+3.60+ atoms to form a mixture of distorted edge and corner-sharing SPr5 trigonal bipyramids. In the eighth S2- site, S2- is bonded to five Pr+3.60+ atoms to form a mixture of distorted edge and corner-sharing SPr5 trigonal bipyramids. In the ninth S2- site, S2- is bonded in a 6-coordinate geometry to four Pr+3.60+ and two equivalent S2- atoms. In the tenth S2- site, S2- is bonded in a 5-coordinate geometry to four Pr+3.60+ and one S2- 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: 1680616
• Report Number(s): mp-1220037
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Pr-S
Pr5S9
crystal structure