Materials Data on Nb3Fe(BiO3)6 by Materials Project

Abstract

Nb3Fe(BiO3)6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 29–33°. There are a spread of Nb–O bond distances ranging from 1.88–2.29 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 29–33°. There are a spread of Nb–O bond distances ranging from 1.88–2.28 Å. In the third Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.87–2.40 Å. Fe3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 1.91–2.38 Å. There are six 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 2.22–2.64 Å. In the second 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 2.19–2.68 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 2.23–2.76 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 2.22–2.58 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 2.29–2.79 Å. In the sixth 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 2.27–2.78 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the second O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the third O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the fourth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the fifth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Nb5+, one Fe3+, and two Bi3+ atoms. In the sixth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Nb5+ and two Bi3+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nb5+ and one Bi3+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Nb5+, one Fe3+, and one Bi3+ atom. In the ninth O2- site, O2- is bonded in a distorted T-shaped geometry to one Nb5+, one Fe3+, and one Bi3+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nb5+ and one Bi3+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Fe3+ and two Bi3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Nb5+ and two Bi3+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Nb5+ and two Bi3+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Nb5+ and two Bi3+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Nb5+, one Fe3+, and two Bi3+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nb5+ and two Bi3+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nb5+ and two Bi3+ atoms. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Nb5+, one Fe3+, and two Bi3+ atoms.