Materials Data on Ba2Mg2Tl2Cr3O10 by Materials Project

Abstract

Ba2Mg2Cr3Tl2O10 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 5-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.11 Å. In the second Ba2+ site, Ba2+ is bonded to five O2- atoms to form distorted BaO5 trigonal bipyramids that share a cornercorner with one TlO6 octahedra, corners with four equivalent BaO5 trigonal bipyramids, corners with four equivalent CrO5 trigonal bipyramids, and edges with four equivalent BaO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 15°. There are a spread of Ba–O bond distances ranging from 2.65–2.78 Å. There are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to five O2- atoms to form distorted MgO5 trigonal bipyramids that share corners with four equivalent MgO5 trigonal bipyramids and edges with four equivalent CrO5 trigonal bipyramids. There are a spread of Mg–O bond distances ranging from 2.05–2.14 Å. In the second Mg2+ site, Mg2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Mg–O bond distances ranging from 2.12–2.68 Å. There are three inequivalent Cr+3.33+ sites. In the first Cr+3.33+ site, Cr+3.33+ is bonded to five O2- atoms to form distorted CrO5 trigonal bipyramids that share corners with four equivalent BaO5 trigonal bipyramids, corners with four equivalent CrO5 trigonal bipyramids, and edges with four equivalent MgO5 trigonal bipyramids. There are a spread of Cr–O bond distances ranging from 1.92–2.01 Å. In the second Cr+3.33+ site, Cr+3.33+ is bonded to five O2- atoms to form CrO5 trigonal bipyramids that share a cornercorner with one TlO6 octahedra and corners with four equivalent CrO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 5°. There are a spread of Cr–O bond distances ranging from 1.90–2.04 Å. In the third Cr+3.33+ site, Cr+3.33+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 1.94–2.03 Å. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded to six O2- atoms to form distorted TlO6 octahedra that share corners with four equivalent TlO6 octahedra, a cornercorner with one BaO5 trigonal bipyramid, a cornercorner with one CrO5 trigonal bipyramid, and edges with four equivalent TlO6 octahedra. The corner-sharing octahedra tilt angles range from 10–11°. There are a spread of Tl–O bond distances ranging from 2.49–3.25 Å. In the second Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Tl–O bond distances ranging from 2.47–3.30 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Mg2+ and two equivalent Cr+3.33+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Ba2+, one Cr+3.33+, and one Tl1+ atom. In the third O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Mg2+ and two equivalent Cr+3.33+ atoms. In the fourth O2- site, O2- is bonded to one Ba2+ and five Tl1+ atoms to form a mixture of distorted corner and edge-sharing OBaTl5 octahedra. The corner-sharing octahedral tilt angles are 12°. In the fifth O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Mg2+ and two equivalent Cr+3.33+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ba2+, two equivalent Mg2+, and two equivalent Cr+3.33+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Ba2+, one Cr+3.33+, and one Tl1+ atom. In the eighth O2- site, O2- is bonded to two equivalent Mg2+ and two equivalent Cr+3.33+ atoms to form distorted corner-sharing OMg2Cr2 trigonal pyramids. In the ninth O2- site, O2- is bonded to one Ba2+ and five Tl1+ atoms to form a mixture of corner and edge-sharing OBaTl5 octahedra. The corner-sharing octahedra tilt angles range from 10–11°. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Mg2+ and two equivalent Cr+3.33+ atoms.