Materials Data on In2Bi2O7 by Materials Project
In2Bi2O7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with two equivalent BiO6 octahedra, corners with four InO6 octahedra, and an edgeedge with one BiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–59°. There are a spread of In–O bond distances ranging from 2.08–2.30 Å. In the second In3+ site, In3+ is bonded to six O2- atoms to form corner-sharing InO6 octahedra. The corner-sharing octahedra tilt angles range from 45–51°. There are a spread of In–O bond distances ranging from 2.13–2.32 Å. In the third In3+ site, In3+ is bonded to six O2- atoms to form distorted InO6 octahedra that share a cornercorner with one BiO6 octahedra, corners with four InO6 octahedra, and an edgeedge with one BiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–59°. There are a spread of In–O bond distances ranging from 2.09–2.38 Å. In the fourth In3+ site, In3+ is bonded to six O2- atoms to form corner-sharing InO6 octahedra. The corner-sharing octahedra tilt angles range from 42–52°. There are a spread of In–O bond distances ranging from 2.11–2.47 Å. There are four inequivalent Bi4+ sites. In the first Bi4+ site, Bi4+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with two equivalent BiO6 octahedra, corners with three InO6 octahedra, and edges with two InO6 octahedra. The corner-sharing octahedra tilt angles range from 44–59°. There are a spread of Bi–O bond distances ranging from 2.10–2.29 Å. In the second Bi4+ site, Bi4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.16–2.89 Å. In the third Bi4+ site, Bi4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.18–2.45 Å. In the fourth Bi4+ site, Bi4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.28–2.80 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one In3+ and two equivalent Bi4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two In3+ and one Bi4+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to two In3+ and one Bi4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two In3+ and one Bi4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one In3+ and two Bi4+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent In3+ and three Bi4+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two In3+ and two Bi4+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one In3+ and two Bi4+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two In3+ and two Bi4+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two In3+ and two Bi4+ atoms. In the eleventh O2- site, O2- is bonded in a distorted see-saw-like geometry to two In3+ and two Bi4+ atoms. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one In3+ and three Bi4+ atoms. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent In3+ and three Bi4+ atoms. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two In3+ and two Bi4+ atoms.