Materials Data on Pr10S19 by Materials Project

Abstract

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.