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Materials Data on Pr10S19 by Materials Project

Dataset ·
DOI:https://doi.org/10.17188/1272033· OSTI ID:1272033
Pr10S19 crystallizes in the tetragonal P4_2/n space group. The structure is three-dimensional. there are three inequivalent Pr+3.80+ sites. In the first Pr+3.80+ site, Pr+3.80+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Pr–S bond distances ranging from 2.92–3.01 Å. In the second Pr+3.80+ site, Pr+3.80+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.88–3.14 Å. In the third Pr+3.80+ site, Pr+3.80+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Pr–S bond distances ranging from 2.92–3.20 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded to five Pr+3.80+ atoms to form a mixture of distorted edge and corner-sharing SPr5 trigonal bipyramids. In the second S2- site, S2- is bonded to five Pr+3.80+ atoms to form a mixture of distorted edge and corner-sharing SPr5 trigonal bipyramids. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four Pr+3.80+ and one S2- atom. The S–S bond length is 2.16 Å. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to four Pr+3.80+ and one S2- atom. In the fifth S2- site, S2- is bonded to five Pr+3.80+ atoms to form a mixture of distorted edge and corner-sharing SPr5 trigonal bipyramids. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to four equivalent Pr+3.80+ atoms.
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:
1272033
Report Number(s):
mp-561375
Country of Publication:
United States
Language:
English

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Related Subjects

36 MATERIALS SCIENCE
Pr-S
Pr10S19
crystal structure