Materials Data on KNaTi4(BiO6)2 by Materials Project

Abstract

KNaTi4(BiO6)2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with six equivalent KO12 cuboctahedra, corners with six equivalent NaO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of K–O bond distances ranging from 2.72–2.98 Å. Na1+ is bonded to twelve O2- atoms to form distorted NaO12 cuboctahedra that share corners with six equivalent KO12 cuboctahedra, corners with six equivalent NaO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Na–O bond distances ranging from 2.65–3.02 Å. There are four inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra, a faceface with one NaO12 cuboctahedra, and faces with three equivalent KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 8–16°. There is three shorter (1.91 Å) and three longer (2.06 Å) Ti–O bond length. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with six TiO6 octahedra, a faceface with one NaO12 cuboctahedra, and faces with three equivalent KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 9–16°. There are a spread of Ti–O bond distances ranging from 1.84–2.20 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with six TiO6 octahedra, a faceface with one KO12 cuboctahedra, and faces with three equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 8–16°. There are a spread of Ti–O bond distances ranging from 1.84–2.20 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra, a faceface with one KO12 cuboctahedra, and faces with three equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 10–16°. There are a spread of Ti–O bond distances ranging from 1.91–2.06 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Bi–O bond distances ranging from 2.24–2.87 Å. In the second Bi3+ site, Bi3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Bi–O bond distances ranging from 2.23–2.86 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Na1+, two Ti4+, and two equivalent Bi3+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent K1+, two Ti4+, and one Bi3+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Na1+, two Ti4+, and two equivalent Bi3+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+, two Ti4+, and one Bi3+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+, two Ti4+, and two Bi3+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to one K1+, one Na1+, two Ti4+, and one Bi3+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, two Ti4+, and two Bi3+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to one K1+, one Na1+, two Ti4+, and one Bi3+ atom.