Materials Data on Mn4Si3AsHO13 by Materials Project

Abstract

Mn4Si3AsHO13 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent AsO4 tetrahedra, corners with four SiO4 tetrahedra, and edges with three MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.14–2.34 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one AsO4 tetrahedra, corners with five SiO4 tetrahedra, and edges with three MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.11–2.33 Å. In the third Mn2+ site, Mn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 2.11–2.69 Å. In the fourth Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three SiO4 tetrahedra, corners with three equivalent AsO4 tetrahedra, and edges with three MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.18–2.31 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with five MnO6 octahedra, a cornercorner with one SiO4 tetrahedra, and a cornercorner with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–71°. There are a spread of Si–O bond distances ranging from 1.61–1.70 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three MnO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–70°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four MnO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 28–61°. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with six MnO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–59°. There are a spread of As–O bond distances ranging from 1.69–1.78 Å. H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.73 Å) H–O bond length. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted tetrahedral geometry to two Mn2+, one As5+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn2+ and one As5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn2+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn2+, one Si4+, and one As5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Mn2+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn2+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn2+ and one Si4+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mn2+ and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Mn2+ and two Si4+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Mn2+, one Si4+, and one H1+ atom. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mn2+ and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted T-shaped geometry to two Mn2+ and one Si4+ atom.