Materials Data on Pr2BiN by Materials Project

Abstract

Pr2BiN crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded to four equivalent Bi and four equivalent N atoms to form a mixture of distorted edge and face-sharing PrBi4N4 trigonal pyramids. All Pr–Bi bond lengths are 3.76 Å. All Pr–N bond lengths are 2.52 Å. In the second Pr site, Pr is bonded in a distorted single-bond geometry to five equivalent Bi and one N atom. There are four shorter (3.39 Å) and one longer (3.51 Å) Pr–Bi bond lengths. The Pr–N bond length is 2.30 Å. Bi is bonded to nine Pr atoms to form distorted BiPr9 square pyramids that share corners with four equivalent BiPr9 square pyramids, corners with five equivalent NPr5 trigonal bipyramids, edges with eight equivalent BiPr9 square pyramids, faces with four equivalent BiPr9 square pyramids, and faces with five equivalent NPr5 trigonal bipyramids. N is bonded to five Pr atoms to form distorted NPr5 trigonal bipyramids that share corners with five equivalent BiPr9 square pyramids, corners with four equivalent NPr5 trigonal bipyramids, edges with four equivalent NPr5 trigonal bipyramids, and faces with five equivalent BiPr9 square pyramids.