Materials Data on BaSr6Fe3Bi3O16 by Materials Project

Abstract

BaSr6Fe3Bi3O16 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Ba2+ is bonded to six O2- atoms to form BaO6 octahedra that share corners with four equivalent BaO6 octahedra, a cornercorner with one FeO5 square pyramid, edges with four equivalent BaO6 octahedra, and edges with four equivalent BiO6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of Ba–O bond distances ranging from 2.65–2.86 Å. There are six inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.71–2.79 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are four shorter (2.58 Å) and five longer (2.79 Å) Sr–O bond lengths. In the third Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.58–2.83 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.58–2.83 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–2.77 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–2.79 Å. There are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to five O2- atoms to form distorted corner-sharing FeO5 square pyramids. There is four shorter (1.93 Å) and one longer (1.97 Å) Fe–O bond length. In the second Fe3+ site, Fe3+ is bonded to five O2- atoms to form corner-sharing FeO5 square pyramids. There is four shorter (1.93 Å) and one longer (1.97 Å) Fe–O bond length. In the third Fe3+ site, Fe3+ is bonded to five O2- atoms to form distorted FeO5 square pyramids that share a cornercorner with one BaO6 octahedra and corners with four equivalent FeO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There is four shorter (1.93 Å) and one longer (1.96 Å) Fe–O bond length. There are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing BiO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Bi–O bond distances ranging from 2.08–3.04 Å. In the second Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with four equivalent BiO6 octahedra, edges with four equivalent BaO6 octahedra, and edges with four equivalent BiO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Bi–O bond distances ranging from 2.07–3.00 Å. In the third Bi3+ site, Bi3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing BiO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Bi–O bond distances ranging from 2.07–3.05 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Sr2+ and one Bi3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Sr2+ and one Bi3+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two equivalent Fe3+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two equivalent Fe3+ atoms. In the fifth O2- site, O2- is bonded to four equivalent Ba2+, one Sr2+, and one Bi3+ atom to form a mixture of edge and corner-sharing OBa4SrBi octahedra. The corner-sharing octahedral tilt angles are 5°. In the sixth O2- site, O2- is bonded to one Sr2+ and five Bi3+ atoms to form a mixture of edge and corner-sharing OSrBi5 octahedra. The corner-sharing octahedral tilt angles are 0°. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two equivalent Fe3+ atoms. In the eighth O2- site, O2- is bonded to one Ba2+, four equivalent Sr2+, and one Fe3+ atom to form distorted OBaSr4Fe octahedra that share corners with five OBaSr4Fe octahedra and edges with eight OBa4SrBi octahedra. The corner-sharing octahedra tilt angles range from 0–10°. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Sr2+ and one Bi3+ atom. In the tenth O2- site, O2- is bonded to one Ba2+, one Sr2+, and four equivalent Bi3+ atoms to form OBaSrBi4 octahedra that share corners with five OBaSrBi4 octahedra and edges with eight OBa4SrBi octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the eleventh O2- site, O2- is bonded to one Sr2+ and five Bi3+ atoms to form a mixture of edge and corner-sharing OSrBi5 octahedra. The corner-sharing octahedral tilt angles are 0°. In the twelfth O2- site, O2- is bonded to five Sr2+ and one Fe3+ atom to form a mixture of distorted edge and corner-sharing OSr5Fe octahedra. The corner-sharing octahedral tilt angles are 11°. In the thirteenth O2- site, O2- is bonded to five Sr2+ and one Fe3+ atom to form a mixture of distorted edge and corner-sharing OSr5Fe octahedra. The corner-sharing octahedral tilt angles are 11°.