Materials Data on K3BiO4 by Materials Project

Abstract

K3BiO4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six O2- atoms to form distorted KO6 pentagonal pyramids that share corners with two equivalent KO5 trigonal bipyramids, corners with two equivalent BiO5 trigonal bipyramids, edges with three equivalent KO6 pentagonal pyramids, edges with two equivalent BiO5 trigonal bipyramids, and edges with three equivalent KO5 trigonal bipyramids. There are a spread of K–O bond distances ranging from 2.79–3.00 Å. In the second K1+ site, K1+ is bonded to five O2- atoms to form KO5 trigonal bipyramids that share corners with two equivalent KO6 pentagonal pyramids, corners with four equivalent BiO5 trigonal bipyramids, edges with three equivalent KO6 pentagonal pyramids, an edgeedge with one KO5 trigonal bipyramid, and an edgeedge with one BiO5 trigonal bipyramid. There are a spread of K–O bond distances ranging from 2.64–2.82 Å. In the third K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.78–3.22 Å. Bi5+ is bonded to five O2- atoms to form BiO5 trigonal bipyramids that share corners with two equivalent KO6 pentagonal pyramids, corners with four equivalent KO5 trigonal bipyramids, edges with two equivalent KO6 pentagonal pyramids, an edgeedge with one KO5 trigonal bipyramid, and an edgeedge with one BiO5 trigonal bipyramid. There are a spread of Bi–O bond distances ranging from 2.05–2.32 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four K1+ and one Bi5+ atom. In the second O2- site, O2- is bonded to five K1+ and one Bi5+ atom to form a mixture of distorted corner and edge-sharing OK5Bi octahedra. The corner-sharing octahedra tilt angles range from 13–23°. In the third O2- site, O2- is bonded to five K1+ and one Bi5+ atom to form a mixture of distorted corner and edge-sharing OK5Bi octahedra. The corner-sharing octahedra tilt angles range from 13–23°. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three K1+ and two equivalent Bi5+ atoms.