Materials Data on Mn5B2P by Materials Project

Abstract

Mn5B2P crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Mn sites. In the first Mn site, Mn is bonded to three equivalent B and two equivalent P atoms to form a mixture of distorted corner, edge, and face-sharing MnB3P2 trigonal bipyramids. There are two shorter (2.16 Å) and one longer (2.19 Å) Mn–B bond lengths. Both Mn–P bond lengths are 2.35 Å. In the second Mn site, Mn is bonded in a 6-coordinate geometry to four equivalent B and two equivalent P atoms. All Mn–B bond lengths are 2.20 Å. Both Mn–P bond lengths are 2.58 Å. B is bonded in a 9-coordinate geometry to eight Mn and one B atom. The B–B bond length is 1.86 Å. P is bonded in a 10-coordinate geometry to ten Mn atoms.