Materials Data on Sr6Bi2O11 by Materials Project

Abstract

Sr6Bi2O11 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are eight inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.36–2.54 Å. In the second 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 2.68–3.13 Å. In the third Sr2+ site, Sr2+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are three shorter (2.32 Å) and one longer (2.33 Å) Sr–O bond lengths. 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 2.71–3.10 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 2.68–3.15 Å. In the sixth Sr2+ site, Sr2+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.36–2.53 Å. In the seventh 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 2.72–3.10 Å. In the eighth Sr2+ site, Sr2+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are three shorter (2.32 Å) and one longer (2.33 Å) Sr–O bond lengths. There are four inequivalent Bi5+ sites. In the first Bi5+ site, Bi5+ is bonded in a distorted trigonal bipyramidal geometry to five O2- atoms. All Bi–O bond lengths are 2.11 Å. In the second Bi5+ site, Bi5+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.06–2.13 Å. In the third Bi5+ site, Bi5+ is bonded in a distorted trigonal bipyramidal geometry to five O2- atoms. All Bi–O bond lengths are 2.11 Å. In the fourth Bi5+ site, Bi5+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.06–2.13 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five Sr2+ and one Bi5+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five Sr2+ and one Bi5+ atom. In the third O2- site, O2- is bonded to three Sr2+ and one Bi5+ atom to form a mixture of distorted corner and edge-sharing OSr3Bi tetrahedra. In the fourth O2- site, O2- is bonded in a distorted linear geometry to five Sr2+ and one Bi5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Bi5+ atom. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to five Sr2+ and one Bi5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+ and one Bi5+ atom. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to five Sr2+ and one Bi5+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Bi5+ atom. In the tenth O2- site, O2- is bonded in a distorted linear geometry to five Sr2+ and one Bi5+ atom. In the eleventh O2- site, O2- is bonded in a 6-coordinate geometry to five Sr2+ and one Bi5+ atom. In the twelfth O2- site, O2- is bonded to three Sr2+ and one Bi5+ atom to form a mixture of distorted corner and edge-sharing OSr3Bi tetrahedra. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to five Sr2+ and one Bi5+ atom. In the fourteenth O2- site, O2- is bonded to three Sr2+ and one Bi5+ atom to form a mixture of distorted corner and edge-sharing OSr3Bi tetrahedra. In the fifteenth O2- site, O2- is bonded in a distorted linear geometry to five Sr2+ and one Bi5+ atom. In the sixteenth O2- site, O2- is bonded to three Sr2+ and one Bi5+ atom to form a mixture of distorted corner and edge-sharing OSr3Bi tetrahedra. In the seventeenth O2- site, O2- is bonded in a 6-coordinate geometry to five Sr2+ and one Bi5+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+ and one Bi5+ atom.