Materials Data on Bi2Te2O7 by Materials Project
Bi2Te2O7 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are four inequivalent Bi3+ sites. In the first 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 2.27–2.86 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 2.27–2.68 Å. In the third 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 2.19–3.07 Å. In the fourth 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 2.20–2.96 Å. There are four inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.90–2.90 Å. In the second Te4+ site, Te4+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.92–2.86 Å. In the third Te4+ site, Te4+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.92–2.85 Å. In the fourth Te4+ site, Te4+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.90–2.88 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Bi3+ and one Te4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Bi3+ and one Te4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Bi3+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Bi3+ and one Te4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Bi3+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Bi3+ and two Te4+ atoms. In the seventh O2- site, O2- is bonded to four Bi3+ atoms to form distorted edge-sharing OBi4 tetrahedra. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Bi3+ and two Te4+ atoms. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two Bi3+ and two Te4+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to four Bi3+ atoms. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to two Bi3+ and two Te4+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two Bi3+ and one Te4+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Bi3+ and one Te4+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Bi3+ and one Te4+ atom.