Materials Data on Mn4Bi3NO15 by Materials Project

Abstract

Bi3Mn4O12(NO3) is beta Vanadium nitride-derived structured and crystallizes in the trigonal P3 space group. The structure is two-dimensional and consists of one nitric acid molecule and one Mn4(BiO4)3 sheet oriented in the (0, 0, 1) direction. In the Mn4(BiO4)3 sheet, there are four inequivalent Mn6+ sites. In the first Mn6+ site, Mn6+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three equivalent BiO6 octahedra and edges with three equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There is three shorter (1.90 Å) and three longer (1.96 Å) Mn–O bond length. In the second Mn6+ site, Mn6+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three equivalent BiO6 octahedra and edges with three equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There is three shorter (1.89 Å) and three longer (1.96 Å) Mn–O bond length. In the third Mn6+ site, Mn6+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three equivalent BiO6 octahedra and edges with three equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There is three shorter (1.90 Å) and three longer (1.96 Å) Mn–O bond length. In the fourth Mn6+ site, Mn6+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three equivalent BiO6 octahedra and edges with three equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There is three shorter (1.90 Å) and three longer (1.96 Å) Mn–O bond length. There are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are three shorter (2.37 Å) and three longer (2.38 Å) Bi–O bond lengths. In the second Bi3+ site, Bi3+ is bonded in a distorted T-shaped geometry to three equivalent O2- atoms. All Bi–O bond lengths are 2.16 Å. In the third Bi3+ site, Bi3+ is bonded in a 3-coordinate geometry to three equivalent O2- atoms. All Bi–O bond lengths are 2.16 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn6+ and one Bi3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn6+ and one Bi3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn6+ and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn6+ and one Bi3+ atom.