Materials Data on Sr3Bi2Se6O19 by Materials Project
Sr3Bi2Se6O19 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.63–2.73 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 2.65–2.84 Å. Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.35–2.87 Å. There are four inequivalent Se+4.33+ sites. In the first Se+4.33+ site, Se+4.33+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.70–1.79 Å. In the second Se+4.33+ site, Se+4.33+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.71 Å) and two longer (1.76 Å) Se–O bond length. In the third Se+4.33+ site, Se+4.33+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.72 Å) and two longer (1.75 Å) Se–O bond length. In the fourth Se+4.33+ site, Se+4.33+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.77 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Sr2+ and one Se+4.33+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sr2+, one Bi3+, and one Se+4.33+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Sr2+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one Se+4.33+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+, one Bi3+, and one Se+4.33+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, one Bi3+, and one Se+4.33+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, one Bi3+, and one Se+4.33+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Bi3+ and one Se+4.33+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sr2+, one Bi3+, and one Se+4.33+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Sr2+, one Bi3+, and one Se+4.33+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Sr2+ and one Se+4.33+ atom.