Materials Data on MnP4 by Materials Project

Abstract

MnP4 is Sylvanite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six P+0.50- atoms to form edge-sharing MnP6 octahedra. There are a spread of Mn–P bond distances ranging from 2.30–2.32 Å. In the second Mn2+ site, Mn2+ is bonded to six P+0.50- atoms to form a mixture of edge and corner-sharing MnP6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Mn–P bond distances ranging from 2.19–2.39 Å. There are six inequivalent P+0.50- sites. In the first P+0.50- site, P+0.50- is bonded in a 2-coordinate geometry to two equivalent Mn2+ and two P+0.50- atoms. There are one shorter (2.24 Å) and one longer (2.27 Å) P–P bond lengths. In the second P+0.50- site, P+0.50- is bonded in a 2-coordinate geometry to two Mn2+ and two P+0.50- atoms. There are one shorter (2.19 Å) and one longer (2.21 Å) P–P bond lengths. In the third P+0.50- site, P+0.50- is bonded in a distorted single-bond geometry to one Mn2+ and three P+0.50- atoms. There are one shorter (2.26 Å) and one longer (2.30 Å) P–P bond lengths. In the fourth P+0.50- site, P+0.50- is bonded in a 4-coordinate geometry to two Mn2+ and two P+0.50- atoms. The P–P bond length is 2.18 Å. In the fifth P+0.50- site, P+0.50- is bonded in a distorted single-bond geometry to one Mn2+ and three P+0.50- atoms. The P–P bond length is 2.29 Å. In the sixth P+0.50- site, P+0.50- is bonded in a distorted single-bond geometry to one Mn2+ and three P+0.50- atoms.