Materials Data on PrSe2 by Materials Project

Abstract

PrSe2 crystallizes in the tetragonal P-4b2 space group. The structure is three-dimensional. Pr4+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Pr–Se bond distances ranging from 3.03–3.25 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to five equivalent Pr4+ atoms to form a mixture of distorted corner and edge-sharing SePr5 trigonal bipyramids. In the second Se2- site, Se2- is bonded in a 8-coordinate geometry to four equivalent Pr4+ and two equivalent Se2- atoms. There are one shorter (2.73 Å) and one longer (3.23 Å) Se–Se bond lengths. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to four equivalent Pr4+ and four equivalent Se2- atoms. In the fourth Se2- site, Se2- is bonded in a 8-coordinate geometry to four equivalent Pr4+ atoms.