Materials Data on Mn4AsP3 by Materials Project

Abstract

Mn4AsP3 is Modderite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are four inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to one As3- and five P+1.67- atoms to form a mixture of distorted corner, edge, and face-sharing MnAsP5 octahedra. The corner-sharing octahedra tilt angles range from 44–57°. The Mn–As bond length is 2.47 Å. There are a spread of Mn–P bond distances ranging from 2.27–2.40 Å. In the second Mn2+ site, Mn2+ is bonded to one As3- and five P+1.67- atoms to form a mixture of distorted corner, edge, and face-sharing MnAsP5 octahedra. The corner-sharing octahedra tilt angles range from 52–54°. The Mn–As bond length is 2.36 Å. There are two shorter (2.34 Å) and three longer (2.37 Å) Mn–P bond lengths. In the third Mn2+ site, Mn2+ is bonded in a 6-coordinate geometry to two equivalent As3- and four P+1.67- atoms. Both Mn–As bond lengths are 2.40 Å. There are a spread of Mn–P bond distances ranging from 2.27–2.52 Å. In the fourth Mn2+ site, Mn2+ is bonded to two equivalent As3- and four P+1.67- atoms to form a mixture of distorted corner and edge-sharing MnAs2P4 octahedra. The corner-sharing octahedra tilt angles range from 44–57°. Both Mn–As bond lengths are 2.45 Å. There are a spread of Mn–P bond distances ranging from 2.27–2.45 Å. As3- is bonded in a 6-coordinate geometry to six Mn2+ atoms. There are three inequivalent P+1.67- sites. In the first P+1.67- site, P+1.67- is bonded in a 6-coordinate geometry to six Mn2+ atoms. In the second P+1.67- site, P+1.67- is bonded in a 6-coordinate geometry to six Mn2+ atoms. In the third P+1.67- site, P+1.67- is bonded in a 6-coordinate geometry to six Mn2+ atoms.