DOE OSTI2020
Mn5Sb3O16 is beta Vanadium nitride-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Mn+3.40+ sites. In the first Mn+3.40+ site, Mn+3.40+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with four equivalent MnO6 octahedra, an edgeedge with one MnO6 octahedra, and edges with two equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of Mn–O bond distances ranging from 2.01–2.22 Å. In the second Mn+3.40+ site, Mn+3.40+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, an edgeedge with one MnO6 octahedra, and edges with four equivalent SbO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Mn–O bond distances ranging from 2.00–2.21 Å. In the third Mn+3.40+ site, Mn+3.40+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four equivalent SbO6 octahedra, an edgeedge with one SbO6 octahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of Mn–O bond distances ranging from 1.94–2.09 Å. In the fourth Mn+3.40+ site, Mn+3.40+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, edges with two equivalent SbO6 octahedra, and edges with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of Mn–O bond distances ranging from 1.95–2.03 Å. There are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent MnO6 octahedra, edges with two equivalent SbO6 octahedra, and edges with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of Sb–O bond distances ranging from 2.00–2.06 Å. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent MnO6 octahedra and edges with five MnO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Sb–O bond distances ranging from 2.01–2.05 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+3.40+ and one Sb5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Mn+3.40+ and two equivalent Sb5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Mn+3.40+ and two equivalent Sb5+ atoms. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to one Mn+3.40+ and two equivalent Sb5+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Mn+3.40+ and one Sb5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Mn+3.40+ and one Sb5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mn+3.40+ and two equivalent Sb5+ atoms. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to three Mn+3.40+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+3.40+ and one Sb5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mn+3.40+ and one Sb5+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+3.40+ and one Sb5+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.40+ atoms.