DOI: 10.17188/1684460
title: Materials Data on Ta4InBi3O16 by Materials Project

description: Ta4InBi3O16 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 25–40°. There are a spread of Ta–O bond distances ranging from 1.93–2.08 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 29–42°. There are a spread of Ta–O bond distances ranging from 1.95–2.09 Å. In the third Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 29–40°. There are a spread of Ta–O bond distances ranging from 1.92–2.14 Å. In the fourth Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 25–42°. There are a spread of Ta–O bond distances ranging from 1.90–2.17 Å. In3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of In–O bond distances ranging from 2.13–2.75 Å. There are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.23–2.72 Å. In the second Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.27–3.06 Å. In the third Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.25–2.68 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Ta5+ and one Bi3+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ta5+ and one In3+ atom. In the third O2- site, O2- is bonded to one Ta5+ and three Bi3+ atoms to form distorted edge-sharing OTaBi3 tetrahedra. In the fourth O2- site, O2- is bonded to one Ta5+, one In3+, and two Bi3+ atoms to form distorted edge-sharing OTaInBi2 tetrahedra. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Ta5+ and one Bi3+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Ta5+ and one In3+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Ta5+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ta5+ and one Bi3+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Ta5+, one In3+, and two Bi3+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ta5+ and two Bi3+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Ta5+ and three Bi3+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Ta5+, one In3+, and two Bi3+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ta5+ and two Bi3+ atoms. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ta5+, one In3+, and one Bi3+ atom. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ta5+ and one Bi3+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ta5+ and one Bi3+ atom.