Materials Data on Bi2Mo2Se2O13 by Materials Project
Mo2Bi2Se2O13 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.75–2.29 Å. In the second Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.51 Å. There are two inequivalent Bi5+ sites. In the first Bi5+ site, Bi5+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.35–2.61 Å. In the second Bi5+ site, Bi5+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.26–2.73 Å. There are two inequivalent Se2+ sites. In the first Se2+ site, Se2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.72 Å) and one longer (1.80 Å) Se–O bond length. In the second Se2+ site, Se2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.73–1.77 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mo6+ and one Bi5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo6+ and one Bi5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Bi5+ and one Se2+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Mo6+, one Bi5+, and one Se2+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Bi5+ and one Se2+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Bi5+ and one Se2+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Mo6+, one Bi5+, and one Se2+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Mo6+, one Bi5+, and one Se2+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and one Bi5+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mo6+ and two equivalent Bi5+ atoms. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to two Mo6+ and one Bi5+ atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom.