Materials Data on Ge6Bi7O22 by Materials Project

Abstract

Ge6Bi7O22 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Ge+3.83+ sites. In the first Ge+3.83+ site, Ge+3.83+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.71 Å) and one longer (1.72 Å) Ge–O bond length. In the second Ge+3.83+ site, Ge+3.83+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two BiO5 square pyramids. There are a spread of Ge–O bond distances ranging from 1.73–1.80 Å. In the third Ge+3.83+ site, Ge+3.83+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two BiO5 square pyramids. There are a spread of Ge–O bond distances ranging from 1.74–1.80 Å. In the fourth Ge+3.83+ site, Ge+3.83+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two BiO5 square pyramids. There are a spread of Ge–O bond distances ranging from 1.75–1.80 Å. In the fifth Ge+3.83+ site, Ge+3.83+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two BiO5 square pyramids. There are a spread of Ge–O bond distances ranging from 1.75–1.79 Å. In the sixth Ge+3.83+ site, Ge+3.83+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Ge–O bond distances ranging from 1.80–1.82 Å. There are seven inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share corners with four GeO4 tetrahedra and an edgeedge with one BiO5 square pyramid. There are a spread of Bi–O bond distances ranging from 2.15–2.63 Å. In the second Bi3+ site, Bi3+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share corners with four GeO4 tetrahedra and an edgeedge with one BiO5 square pyramid. There are a spread of Bi–O bond distances ranging from 2.12–2.63 Å. In the third 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 2.20–2.72 Å. In the fourth 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 2.20–2.71 Å. In the fifth 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 2.15–2.84 Å. In the sixth 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 2.15–2.75 Å. In the seventh 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 2.18–2.64 Å. There are twenty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ge+3.83+ and two Bi3+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ge+3.83+ and two Bi3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Ge+3.83+ and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ge+3.83+ and two Bi3+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ge+3.83+ and two Bi3+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Ge+3.83+ and two Bi3+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ge+3.83+ and one Bi3+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Ge+3.83+ and two Bi3+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Ge+3.83+ and two Bi3+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Ge+3.83+ and two Bi3+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ge+3.83+ and two Bi3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ge+3.83+ and one Bi3+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ge+3.83+ and one Bi3+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ge+3.83+ and two Bi3+ atoms. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ge+3.83+ and two Bi3+ atoms. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ge+3.83+ and two Bi3+ atoms. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ge+3.83+ and two Bi3+ atoms. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ge+3.83+ and two Bi3+ atoms. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ge+3.83+ and two Bi3+ atoms. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ge+3.83+ and two Bi3+ atoms. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Ge+3.83+ and two Bi3+ atoms. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Ge+3.83+ and two Bi3+ atoms.