Materials Data on Bi26Mo10O69 by Materials Project

Abstract

Bi26Mo10O69 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Mo sites. In the first Mo site, Mo is bonded in a tetrahedral geometry to four O atoms. There are a spread of Mo–O bond distances ranging from 1.79–1.82 Å. In the second Mo site, Mo is bonded to five O atoms to form corner-sharing MoO5 trigonal bipyramids. There are a spread of Mo–O bond distances ranging from 1.83–1.98 Å. In the third Mo site, Mo is bonded to four O atoms to form MoO4 tetrahedra that share a cornercorner with one BiO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Mo–O bond distances ranging from 1.77–1.86 Å. In the fourth Mo site, Mo is bonded to four O atoms to form MoO4 tetrahedra that share corners with two equivalent BiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–59°. There are a spread of Mo–O bond distances ranging from 1.78–1.83 Å. In the fifth Mo site, Mo is bonded in a tetrahedral geometry to four O atoms. There are a spread of Mo–O bond distances ranging from 1.78–1.85 Å. There are fourteen inequivalent Bi sites. In the first Bi site, Bi is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Bi–O bond distances ranging from 2.18–2.61 Å. In the second Bi site, Bi is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Bi–O bond distances ranging from 2.18–2.73 Å. In the third Bi site, Bi is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Bi–O bond distances ranging from 2.22–2.70 Å. In the fourth Bi site, Bi is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Bi–O bond distances ranging from 2.14–2.37 Å. In the fifth Bi site, Bi is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Bi–O bond distances ranging from 2.14–2.70 Å. In the sixth Bi site, Bi is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Bi–O bond distances ranging from 2.15–2.56 Å. In the seventh Bi site, Bi is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Bi–O bond distances ranging from 2.23–2.65 Å. In the eighth Bi site, Bi is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Bi–O bond distances ranging from 2.20–2.43 Å. In the ninth Bi site, Bi is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Bi–O bond distances ranging from 2.16–2.74 Å. In the tenth Bi site, Bi is bonded in a distorted rectangular see-saw-like geometry to four O atoms. There are a spread of Bi–O bond distances ranging from 2.15–2.64 Å. In the eleventh Bi site, Bi is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Bi–O bond distances ranging from 2.17–2.74 Å. In the twelfth Bi site, Bi is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Bi–O bond distances ranging from 2.14–2.66 Å. In the thirteenth Bi site, Bi is bonded in a square co-planar geometry to four O atoms. There are two shorter (2.30 Å) and two longer (2.35 Å) Bi–O bond lengths. In the fourteenth Bi site, Bi is bonded to six O atoms to form BiO6 octahedra that share corners with six MoO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.34–2.44 Å. There are thirty-five inequivalent O sites. In the first O site, O is bonded to four Bi atoms to form distorted edge-sharing OBi4 tetrahedra. In the second O site, O is bonded to four Bi atoms to form edge-sharing OBi4 tetrahedra. In the third O site, O is bonded in a trigonal non-coplanar geometry to three Bi atoms. In the fourth O site, O is bonded in a trigonal planar geometry to three Bi atoms. In the fifth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Bi atoms. In the sixth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Bi atoms. In the seventh O site, O is bonded in a distorted trigonal non-coplanar geometry to three Bi atoms. In the eighth O site, O is bonded in a trigonal non-coplanar geometry to three Bi atoms. In the ninth O site, O is bonded in a distorted trigonal planar geometry to three Bi atoms. In the tenth O site, O is bonded in a trigonal non-coplanar geometry to three Bi atoms. In the eleventh O site, O is bonded in a trigonal planar geometry to three Bi atoms. In the twelfth O site, O is bonded in a trigonal non-coplanar geometry to three Bi atoms. In the thirteenth O site, O is bonded in a trigonal planar geometry to three Bi atoms. In the fourteenth O site, O is bonded in a trigonal non-coplanar geometry to three Bi atoms. In the fifteenth O site, O is bonded in a single-bond geometry to one Mo atom. In the sixteenth O site, O is bonded in a distorted single-bond geometry to one Mo and one Bi atom. In the seventeenth O site, O is bonded in a bent 150 degrees geometry to one Mo and one Bi atom. In the eighteenth O site, O is bonded in a 1-coordinate geometry to one Mo and two Bi atoms. In the nineteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Mo and one Bi atom. In the twentieth O site, O is bonded in a distorted single-bond geometry to one Mo and one Bi atom. In the twenty-first O site, O is bonded in a bent 120 degrees geometry to one Mo and one Bi atom. In the twenty-second O site, O is bonded in a distorted single-bond geometry to one Mo and one Bi atom. In the twenty-third O site, O is bonded in a distorted bent 120 degrees geometry to one Mo and one Bi atom. In the twenty-fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Mo and one Bi atom. In the twenty-fifth O site, O is bonded in a distorted single-bond geometry to one Mo and one Bi atom. In the twenty-sixth O site, O is bonded in a distorted single-bond geometry to one Mo and one Bi atom. In the twenty-seventh O site, O is bonded in a distorted single-bond geometry to one Mo and one Bi atom. In the twenty-eighth O site, O is bonded in a bent 120 degrees geometry to one Mo and one Bi atom. In the twenty-ninth O site, O is bonded in a distorted bent 120 degrees geometry to one Mo and one Bi atom. In the thirtieth O site, O is bonded in a linear geometry to one Mo and one Bi atom. In the thirty-first O site, O is bonded in a distorted single-bond geometry to one Mo and one Bi atom. In the thirty-second O site, O is bonded in a distorted bent 150 degrees geometry to one Mo and one Bi atom. In the thirty-third O site, O is bonded in a 1-coordinate geometry to one Mo and two Bi atoms. In the thirty-fourth O site, O is bonded in a single-bond geometry to one Mo atom. In the thirty-fifth O site, O is bonded in a linear geometry to two equivalent Mo atoms.