Materials Data on MnP4 by Materials Project

Abstract

MnP4 is Sylvanite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three 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 2.23–2.34 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 2.22–2.37 Å. In the third 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 2.21–2.33 Å. There are twelve inequivalent P+0.50- sites. In the first 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 2.21–2.25 Å. 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. Both P–P bond lengths are 2.25 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 a spread of P–P bond distances ranging from 2.19–2.27 Å. In the fourth P+0.50- site, P+0.50- is bonded in a 2-coordinate geometry to two equivalent Mn2+ and two P+0.50- atoms. Both P–P bond lengths are 2.25 Å. 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. There are one shorter (2.24 Å) and one longer (2.25 Å) P–P bond lengths. In the sixth P+0.50- site, P+0.50- is bonded in a 2-coordinate geometry to two Mn2+ and two P+0.50- atoms. In the seventh 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 (2.19 Å) and one longer (2.26 Å) P–P bond lengths. In the eighth 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 2.24 Å. In the ninth P+0.50- site, P+0.50- is bonded in a 4-coordinate geometry to two Mn2+ and two P+0.50- atoms. In the tenth 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 eleventh 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 2.27 Å. In the twelfth P+0.50- site, P+0.50- is bonded in a distorted single-bond geometry to one Mn2+ and three P+0.50- atoms.