Materials Data on Mn3VP4 by Materials Project

Abstract

VMn3P4 is Modderite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. V5+ is bonded to six P+2.75- atoms to form distorted VP6 octahedra that share corners with twelve MnP6 octahedra, edges with two equivalent VP6 octahedra, edges with four equivalent MnP6 octahedra, and faces with two equivalent MnP6 octahedra. The corner-sharing octahedra tilt angles range from 42–58°. There are a spread of V–P bond distances ranging from 2.32–2.45 Å. There are three inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six P+2.75- atoms to form distorted MnP6 octahedra that share corners with four equivalent VP6 octahedra, corners with eight equivalent MnP6 octahedra, edges with six MnP6 octahedra, and faces with two equivalent VP6 octahedra. The corner-sharing octahedra tilt angles range from 43–58°. There are a spread of Mn–P bond distances ranging from 2.30–2.45 Å. In the second Mn2+ site, Mn2+ is bonded to six P+2.75- atoms to form distorted MnP6 octahedra that share corners with twelve MnP6 octahedra, edges with two equivalent MnP6 octahedra, edges with four equivalent VP6 octahedra, and faces with two equivalent MnP6 octahedra. The corner-sharing octahedra tilt angles range from 43–57°. There are a spread of Mn–P bond distances ranging from 2.30–2.41 Å. In the third Mn2+ site, Mn2+ is bonded to six P+2.75- atoms to form distorted MnP6 octahedra that share corners with four equivalent MnP6 octahedra, corners with eight equivalent VP6 octahedra, edges with six MnP6 octahedra, and faces with two equivalent MnP6 octahedra. The corner-sharing octahedra tilt angles range from 42–56°. There are a spread of Mn–P bond distances ranging from 2.26–2.38 Å. There are four inequivalent P+2.75- sites. In the first P+2.75- site, P+2.75- is bonded in a 6-coordinate geometry to one V5+ and five Mn2+ atoms. In the second P+2.75- site, P+2.75- is bonded in a 6-coordinate geometry to one V5+ and five Mn2+ atoms. In the third P+2.75- site, P+2.75- is bonded in a 6-coordinate geometry to two equivalent V5+ and four Mn2+ atoms. In the fourth P+2.75- site, P+2.75- is bonded in a 6-coordinate geometry to two equivalent V5+ and four Mn2+ atoms.