Materials Data on Mg2TaBiO6 by Materials Project
Mg2TaBiO6 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four O2- atoms to form distorted MgO4 trigonal pyramids that share corners with four equivalent TaO6 octahedra, corners with four equivalent BiO6 octahedra, and corners with two equivalent MgO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–84°. There are a spread of Mg–O bond distances ranging from 2.02–2.24 Å. In the second Mg2+ site, Mg2+ is bonded to four O2- atoms to form distorted MgO4 tetrahedra that share corners with four equivalent TaO6 octahedra, corners with four equivalent BiO6 octahedra, and corners with two equivalent MgO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 58–80°. There are a spread of Mg–O bond distances ranging from 2.03–2.10 Å. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with four equivalent BiO6 octahedra, corners with four equivalent MgO4 tetrahedra, and corners with four equivalent MgO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 47–54°. There are a spread of Ta–O bond distances ranging from 1.96–2.18 Å. Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with two equivalent BiO6 octahedra, corners with four equivalent TaO6 octahedra, corners with four equivalent MgO4 tetrahedra, and corners with four equivalent MgO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 47–58°. There are a spread of Bi–O bond distances ranging from 2.29–2.44 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one Ta5+, and one Bi3+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+, one Ta5+, and one Bi3+ atom. In the third O2- site, O2- is bonded to two Mg2+ and two equivalent Ta5+ atoms to form distorted corner-sharing OMg2Ta2 tetrahedra. In the fourth O2- site, O2- is bonded to two Mg2+ and two equivalent Bi3+ atoms to form distorted corner-sharing OMg2Bi2 tetrahedra.