Materials Data on MoSO6 by Materials Project

Abstract

MoSO6 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are six 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 1.70–2.33 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 1.70–2.32 Å. In the third 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 1.70–2.34 Å. In the fourth 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 1.70–2.33 Å. In the fifth 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 1.70–2.37 Å. In the sixth 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 1.70–2.36 Å. There are six inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.46 Å) and two longer (1.51 Å) S–O bond length. In the second S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.46 Å) and two longer (1.51 Å) S–O bond length. In the third S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.46 Å) and two longer (1.51 Å) S–O bond length. In the fourth S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.46–1.51 Å. In the fifth S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.46 Å) and two longer (1.51 Å) S–O bond length. In the sixth S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.46–1.51 Å. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one S6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo6+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one S6+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and one S6+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo6+ and one S6+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo6+ and one S6+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mo6+ and one S6+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and one S6+ atom. In the seventeenth O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the eighteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo6+ and one S6+ atom. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and one S6+ atom. In the twentieth O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the twenty-first O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the twenty-second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one S6+ atom. In the twenty-third O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and one S6+ atom. In the twenty-fifth O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and one S6+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo6+ and one S6+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mo6+ and one S6+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo6+ and one S6+ atom. In the thirtieth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and one S6+ atom. In the thirty-first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one S6+ atom. In the thirty-second O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and one S6+ atom. In the thirty-third O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the thirty-fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mo6+ and one S6+ atom. In the thirty-fifth O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the thirty-sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and one S6+ atom.