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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Sr6Bi2O11 by Materials Project

Sr6Bi2O11 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.54–3.18 Å. In the second 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 2.48–2.59 Å. In the third Sr2+ site, Sr2+ is bonded to five O2- atoms to form distorted SrO5 trigonal bipyramids that share corners with four equivalent BiO6 octahedra and a cornercorner with one BiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 23°. There are one shorter (2.27 Å) and four longer (2.35 Å) Sr–O bond lengths. There are two inequivalent Bi5+ sites. In the first Bi5+ site, Bi5+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with four equivalent SrO5 trigonal bipyramids. There are two shorter (2.09 Å) and four longer (2.16 Å) Bi–O bond lengths. In the second Bi5+ site, Bi5+ is bonded to five O2- atoms to form distorted BiO5 trigonal bipyramids that share a cornercorner with one SrO5 trigonal bipyramid. There are one shorter (2.04 Å) and four longer (2.12 Å) Bi–O bond lengths. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to five Sr2+ and one Bi5+ atom. In the second O2- site, O2- is bonded in a 4-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 edge and corner-sharing OSr3Bi tetrahedra. In the fourth O2- site, O2- is bonded to three Sr2+ and one Bi5+ atom to form a mixture of distorted edge and corner-sharing OSr3Bi tetrahedra. In the fifth O2- site, O2- is bonded in a distorted linear geometry to five Sr2+ and one Bi5+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to five Sr2+ and one Bi5+ atom. In the seventh O2- site, O2- is bonded in a linear geometry to one Sr2+ and one Bi5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr6Bi2O11 by Materials Project

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.

36 MATERIALS SCIENCE↗