DOE OSTI2020
Bi13As3Mo6O42 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are six inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.80 Å) and one longer (1.84 Å) Mo–O bond length. In the second Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.80 Å) and one longer (1.84 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 1.78–1.83 Å. In the fourth Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.78–1.83 Å. In the fifth Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.76–1.83 Å. In the sixth Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.74–1.85 Å. There are thirteen inequivalent Bi3+ sites. In the first 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 2.21–3.05 Å. In the second 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 2.20–3.06 Å. In the third 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 2.19–2.88 Å. In the fourth 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 2.18–2.92 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 2.21–2.95 Å. In the sixth 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 2.21–2.97 Å. In the seventh 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 2.20–2.86 Å. In the eighth 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 2.19–2.84 Å. In the ninth 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 2.21–2.86 Å. In the tenth 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 2.25–2.81 Å. In the eleventh 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 2.15–3.03 Å. In the twelfth 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 2.18–3.04 Å. In the thirteenth 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 2.15–3.06 Å. There are three inequivalent As3+ sites. In the first As3+ site, As3+ is bonded in a distorted T-shaped geometry to three O2- atoms. All As–O bond lengths are 1.83 Å. In the second As3+ site, As3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.81–1.84 Å. In the third As3+ site, As3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is one shorter (1.82 Å) and two longer (1.85 Å) As–O bond length. There are forty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Mo6+ and two Bi3+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Mo6+ and two Bi3+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and two Bi3+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and two Bi3+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Mo6+ and two Bi3+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Mo6+ and two Bi3+ atoms. In the seventh O2- site, O2- is bonded in a distorted tetrahedral geometry to four Bi3+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to three Bi3+ and one As3+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and two Bi3+ atoms. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and two Bi3+ atoms. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one Mo6+ and two Bi3+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Mo6+ and two Bi3+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi3+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi3+ atoms. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to four Bi3+ atoms. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to three Bi3+ and one As3+ atom. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and two Bi3+ atoms. In the twentieth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and two Bi3+ atoms. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to two Bi3+ and one As3+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to two Bi3+ and one As3+ atom. In the twenty-third O2- site, O2- is bonded in a 1-coordinate geometry to one Mo6+ and two Bi3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Mo6+ and two Bi3+ atoms. In the twenty-fifth O2- site, O2- is bonded in a trigonal planar geometry to three Bi3+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Bi3+ and one As3+ atom. In the twenty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Bi3+ and one As3+ atom. In the twenty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Bi3+ and one As3+ atom. In the twenty-ninth O2- site, O2- is bonded in a single-bond geometry to one Mo6+ and one Bi3+ atom. In the thirtieth O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the thirty-first O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the thirty-second O2- site, O2- is bonded in a 3-coordinate geometry to four Bi3+ atoms. In the thirty-third O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and three Bi3+ atoms. In the thirty-fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and two Bi3+ atoms. In the thirty-fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and two Bi3+ atoms. In the thirty-sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and two Bi3+ atoms. In the thirty-seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and three Bi3+ atoms. In the thirty-eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and three Bi3+ atoms. In the thirty-ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and two Bi3+ atoms. In the fortieth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and two Bi3+ atoms. In the forty-first O2- site, O2- is bonded in a 2-coordinate geometry to three Bi3+ and one As3+ atom. In the forty-second O2- site, O2- is bonded in a distorted water-like geometry to two Bi3+ and one As3+ atom.