Materials Data on BaBi12Mo5O34 by Materials Project

Abstract

BaMo5Bi12O34 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.61–3.06 Å. There are three inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.79 Å) and two longer (1.81 Å) Mo–O bond length. In the second Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.78 Å) and three longer (1.81 Å) Mo–O bond length. In the third Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.79–1.81 Å. There are six inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.14–2.54 Å. In the second Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.15–3.07 Å. In the third Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.19–2.88 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.17–2.95 Å. In the fifth Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.22–3.13 Å. In the sixth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.20–2.71 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded to four Bi3+ atoms to form distorted edge-sharing OBi4 tetrahedra. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, one Mo6+, and two Bi3+ atoms. In the third O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Bi3+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to four Bi3+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and one Bi3+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to four Bi3+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo6+ and one Bi3+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi3+ atoms. In the tenth O2- site, O2- is bonded in a distorted linear geometry to one Mo6+ and one Bi3+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and two Bi3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, one Mo6+, and one Bi3+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and one Bi3+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to four Bi3+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and two Bi3+ atoms. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one Mo6+, and one Bi3+ atom. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Mo6+, and one Bi3+ atom. In the eighteenth O2- site, O2- is bonded to four Bi3+ atoms to form distorted edge-sharing OBi4 tetrahedra.