Materials Data on Ba2Mn3Tl2O10 by Materials Project

Abstract

Ba2Mn3Tl2O10 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.63–3.29 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.64–3.25 Å. There are three inequivalent Mn+4.67+ sites. In the first Mn+4.67+ site, Mn+4.67+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with four equivalent MnO5 trigonal bipyramids and corners with two equivalent MnO4 trigonal pyramids. There are a spread of Mn–O bond distances ranging from 1.92–1.98 Å. In the second Mn+4.67+ site, Mn+4.67+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with four equivalent MnO5 trigonal bipyramids and corners with two equivalent MnO4 trigonal pyramids. There are a spread of Mn–O bond distances ranging from 1.92–1.97 Å. In the third Mn+4.67+ site, Mn+4.67+ is bonded to four O2- atoms to form distorted MnO4 trigonal pyramids that share corners with four MnO5 trigonal bipyramids and corners with four equivalent MnO4 trigonal pyramids. There is three shorter (1.99 Å) and one longer (2.00 Å) Mn–O bond length. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TlO6 octahedra. The corner-sharing octahedral tilt angles are 12°. There are a spread of Tl–O bond distances ranging from 2.02–2.78 Å. In the second Tl1+ site, Tl1+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TlO6 octahedra. The corner-sharing octahedral tilt angles are 12°. There are a spread of Tl–O bond distances ranging from 2.01–2.80 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two equivalent Mn+4.67+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Ba2+ and one Tl1+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent Mn+4.67+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to one Ba2+ and five Tl1+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+4.67+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+ and two equivalent Mn+4.67+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Ba2+ and one Tl1+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent Mn+4.67+ atoms. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to one Ba2+ and five Tl1+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+4.67+ atoms.