Materials Data on Ba2YBi3O8 by Materials Project

Abstract

Ba2YBi3O8 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.96 Å) and four longer (3.15 Å) Ba–O bond lengths. Y3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Y–O bond lengths are 2.58 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to five O2- atoms to form distorted BiO5 trigonal bipyramids that share a cornercorner with one BiO6 octahedra and corners with four equivalent BiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 0°. There are one shorter (2.26 Å) and four longer (2.32 Å) Bi–O bond lengths. In the second Bi3+ site, Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with four equivalent BiO6 octahedra and corners with two equivalent BiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.20 Å) and two longer (2.45 Å) Bi–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Y3+ and two equivalent Bi3+ atoms to form distorted OY2Bi2 tetrahedra that share corners with two equivalent OBa4Bi2 octahedra, corners with ten equivalent OY2Bi2 tetrahedra, and edges with five equivalent OY2Bi2 tetrahedra. The corner-sharing octahedral tilt angles are 71°. In the second O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Bi3+ atoms to form a mixture of distorted corner, edge, and face-sharing OBa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 0–52°. In the third O2- site, O2- is bonded to four equivalent Ba2+ and two Bi3+ atoms to form distorted OBa4Bi2 octahedra that share corners with thirteen OBa4Bi2 octahedra, corners with four equivalent OY2Bi2 tetrahedra, edges with four equivalent OBa4Bi2 octahedra, and faces with four equivalent OBa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 0–52°.