DOI: 10.17188/1288124
title: Materials Data on Mn4Si4SnB2(HO9)2 by Materials Project

description: Mn4B2SnSi4(HO9)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Mn2+ sites. In the first 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 2.14–2.55 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share a cornercorner with one BO4 tetrahedra, corners with four SiO4 tetrahedra, an edgeedge with one SnO6 octahedra, and an edgeedge with one BO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.13–2.45 Å. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one SnO6 octahedra, corners with two SiO4 tetrahedra, and an edgeedge with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–64°. There are a spread of B–O bond distances ranging from 1.46–1.50 Å. Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent BO4 tetrahedra, corners with four SiO4 tetrahedra, and edges with two equivalent MnO6 octahedra. There are four shorter (2.08 Å) and two longer (2.10 Å) Sn–O bond lengths. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SnO6 octahedra, corners with two equivalent MnO6 octahedra, a cornercorner with one BO4 tetrahedra, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SnO6 octahedra, corners with two equivalent MnO6 octahedra, a cornercorner with one BO4 tetrahedra, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–55°. There is one shorter (1.62 Å) and three longer (1.65 Å) Si–O bond length. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Mn2+, one B3+, and one Sn4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mn2+, one Sn4+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Mn2+, one B3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mn2+, one Sn4+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Mn2+, one B3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to two Mn2+ and one Si4+ atom. 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 bent 120 degrees geometry to two Mn2+, one B3+, and one H1+ atom.