Materials Data on Sn2Bi2O7 by Materials Project

Abstract

Bi2Sn2O7 crystallizes in the trigonal P3_1 space group. The structure is three-dimensional. there are eight inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six O2- atoms to form corner-sharing SnO6 octahedra. The corner-sharing octahedra tilt angles range from 46–51°. There are a spread of Sn–O bond distances ranging from 2.08–2.13 Å. In the second Sn4+ site, Sn4+ is bonded to six O2- atoms to form corner-sharing SnO6 octahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are a spread of Sn–O bond distances ranging from 2.08–2.12 Å. In the third Sn4+ site, Sn4+ is bonded to six O2- atoms to form corner-sharing SnO6 octahedra. The corner-sharing octahedra tilt angles range from 47–51°. There are a spread of Sn–O bond distances ranging from 2.09–2.12 Å. In the fourth Sn4+ site, Sn4+ is bonded to six O2- atoms to form corner-sharing SnO6 octahedra. The corner-sharing octahedra tilt angles range from 46–49°. There are five shorter (2.08 Å) and one longer (2.09 Å) Sn–O bond lengths. In the fifth Sn4+ site, Sn4+ is bonded to six O2- atoms to form corner-sharing SnO6 octahedra. The corner-sharing octahedra tilt angles range from 47–49°. There are a spread of Sn–O bond distances ranging from 2.09–2.12 Å. In the sixth Sn4+ site, Sn4+ is bonded to six O2- atoms to form corner-sharing SnO6 octahedra. The corner-sharing octahedra tilt angles range from 46–49°. There are a spread of Sn–O bond distances ranging from 2.07–2.11 Å. In the seventh Sn4+ site, Sn4+ is bonded to six O2- atoms to form corner-sharing SnO6 octahedra. The corner-sharing octahedra tilt angles range from 46–49°. There are a spread of Sn–O bond distances ranging from 2.09–2.11 Å. In the eighth Sn4+ site, Sn4+ is bonded to six O2- atoms to form corner-sharing SnO6 octahedra. The corner-sharing octahedra tilt angles range from 46–49°. There are three shorter (2.08 Å) and three longer (2.09 Å) Sn–O bond lengths. There are eight 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 2.32–3.00 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 2.31–3.04 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 2.30–3.08 Å. In the fourth 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 2.29–3.08 Å. In the fifth 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 2.33–2.97 Å. In the sixth Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.30–2.46 Å. In the seventh Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.28–2.46 Å. In the eighth 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 2.31–3.06 Å. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Sn4+ and one Bi3+ atom. In the second O2- site, O2- is bonded to four Bi3+ atoms to form corner-sharing OBi4 tetrahedra. In the third O2- site, O2- is bonded to four Bi3+ atoms to form corner-sharing OBi4 tetrahedra. In the fourth O2- site, O2- is bonded to four Bi3+ atoms to form corner-sharing OBi4 tetrahedra. In the fifth O2- site, O2- is bonded to four Bi3+ atoms to form corner-sharing OBi4 tetrahedra. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Sn4+ and two Bi3+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Sn4+ and two Bi3+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Sn4+ and two Bi3+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Sn4+ and two Bi3+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Sn4+ and two Bi3+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to two Sn4+ and two Bi3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Sn4+ and two Bi3+ atoms. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Sn4+ and two Bi3+ atoms. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Sn4+ and two Bi3+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Sn4+ and one Bi3+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Sn4+ and one Bi3+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to two Sn4+ and two Bi3+ atoms. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Sn4+ and two Bi3+ atoms. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Sn4+ and one Bi3+ atom. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to two Sn4+ and two Bi3+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Sn4+ and two Bi3+ atoms. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to two Sn4+ and one Bi3+ atom. In the twenty-third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Sn4+ and one Bi3+ atom. In the twenty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Sn4+ and two Bi3+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Sn4+ and two Bi3+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Sn4+ and two Bi3+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Sn4+ and two Bi3+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Sn4+ and two Bi3+ atoms.