Materials Data on TcBi3O8 by Materials Project

Abstract

TcBi3O8 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are two inequivalent Tc7+ sites. In the first Tc7+ site, Tc7+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.74 Å) and one longer (1.76 Å) Tc–O bond length. In the second Tc7+ site, Tc7+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.74 Å) and one longer (1.75 Å) Tc–O bond length. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.18–2.89 Å. In the second 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 2.19–3.03 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Tc7+ atom. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to three equivalent Bi3+ atoms. In the third O2- site, O2- is bonded to four Bi3+ atoms to form distorted corner-sharing OBi4 tetrahedra. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Tc7+ and one Bi3+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Tc7+ and one Bi3+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Bi3+ atoms. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Tc7+ and three equivalent Bi3+ atoms.