Materials Data on MnP4 by Materials Project

Abstract

MnP4 is Sylvanite-derived structured and crystallizes in the monoclinic C2/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 a mixture of corner and edge-sharing MnP6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Mn–P bond distances ranging from 2.21–2.41 Å. In the second 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 2.23–2.34 Å. There are eight inequivalent P+0.50- sites. In the first 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 (2.21 Å) and one longer (2.29 Å) P–P bond lengths. In the second 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 a spread of P–P bond distances ranging from 2.19–2.26 Å. 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 (2.23 Å) and one longer (2.25 Å) P–P bond lengths. In the fourth 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 (2.22 Å) and one longer (2.25 Å) P–P bond lengths. In the fifth P+0.50- site, P+0.50- is bonded in a 2-coordinate geometry to two Mn2+ and two P+0.50- atoms. The P–P bond length is 2.25 Å. In the sixth P+0.50- site, P+0.50- is bonded in a 2-coordinate geometry to two equivalent Mn2+ and two P+0.50- atoms. In the seventh P+0.50- site, P+0.50- is bonded in a 4-coordinate geometry to two equivalent Mn2+ and two P+0.50- atoms. The P–P bond length is 2.22 Å. In the eighth P+0.50- site, P+0.50- is bonded in a distorted single-bond geometry to one Mn2+ and three P+0.50- atoms.