Materials Data on Pr10Se19 by Materials Project

Abstract

Pr10Se19 crystallizes in the tetragonal P4_2/n space group. The structure is three-dimensional. there are three inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to nine Se+1.58- atoms. There are a spread of Pr–Se bond distances ranging from 3.06–3.17 Å. In the second Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight Se+1.58- atoms. There are a spread of Pr–Se bond distances ranging from 3.02–3.19 Å. In the third Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to nine Se+1.58- atoms. There are a spread of Pr–Se bond distances ranging from 3.06–3.27 Å. There are six inequivalent Se+1.58- sites. In the first Se+1.58- site, Se+1.58- is bonded to five Pr3+ atoms to form a mixture of distorted edge and corner-sharing SePr5 trigonal bipyramids. In the second Se+1.58- site, Se+1.58- is bonded in a 4-coordinate geometry to four Pr3+ and two equivalent Se+1.58- atoms. There are one shorter (2.58 Å) and one longer (2.88 Å) Se–Se bond lengths. In the third Se+1.58- site, Se+1.58- is bonded in a 6-coordinate geometry to four Pr3+ and two equivalent Se+1.58- atoms. In the fourth Se+1.58- site, Se+1.58- is bonded to five Pr3+ atoms to form a mixture of distorted edge and corner-sharing SePr5 trigonal bipyramids. In the fifth Se+1.58- site, Se+1.58- is bonded to five Pr3+ atoms to form a mixture of distorted edge and corner-sharing SePr5 trigonal bipyramids. In the sixth Se+1.58- site, Se+1.58- is bonded in a 4-coordinate geometry to four equivalent Pr3+ atoms.