Materials Data on BaTiMn2(SiO5)2 by Materials Project

Abstract

BaTiMn2(SiO5)2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.84 Å) and three longer (2.88 Å) Ba–O bond lengths. Ti4+ is bonded to five O2- atoms to form TiO5 square pyramids that share corners with four equivalent SiO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.73–1.95 Å. There are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent SiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–2.29 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with two equivalent SiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.12–2.29 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three MnO6 octahedra, corners with two equivalent TiO5 square pyramids, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–65°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mn3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Mn3+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Ti4+ atom. In the fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Mn3+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+, one Ti4+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+, one Ti4+, and one Si4+ atom.