Materials Data on CrSO6 by Materials Project
CrSO6 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are three inequivalent Cr6+ sites. In the first Cr6+ site, Cr6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cr–O bond distances ranging from 1.58–2.20 Å. In the second Cr6+ site, Cr6+ is bonded to six O2- atoms to form distorted CrO6 octahedra that share a cornercorner with one CrO6 octahedra and corners with three SO4 tetrahedra. The corner-sharing octahedral tilt angles are 31°. There are a spread of Cr–O bond distances ranging from 1.58–2.14 Å. In the third Cr6+ site, Cr6+ is bonded to six O2- atoms to form distorted CrO6 octahedra that share a cornercorner with one CrO6 octahedra and corners with three SO4 tetrahedra. The corner-sharing octahedral tilt angles are 31°. There are a spread of Cr–O bond distances ranging from 1.58–2.15 Å. There are three inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two CrO6 octahedra. The corner-sharing octahedra tilt angles range from 38–45°. There are a spread of S–O bond distances ranging from 1.45–1.51 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two CrO6 octahedra. The corner-sharing octahedra tilt angles range from 50–56°. There are a spread of S–O bond distances ranging from 1.44–1.53 Å. In the third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two CrO6 octahedra. The corner-sharing octahedra tilt angles range from 45–46°. There are a spread of S–O bond distances ranging from 1.43–1.54 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Cr6+ and one S6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Cr6+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Cr6+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr6+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cr6+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cr6+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cr6+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr6+ and one S6+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Cr6+ and one S6+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Cr6+ atoms. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Cr6+ atoms. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Cr6+ atoms. In the sixteenth O2- site, O2- is bonded in a single-bond geometry to one Cr6+ atom. In the seventeenth O2- site, O2- is bonded in a single-bond geometry to one Cr6+ atom. In the eighteenth O2- site, O2- is bonded in a single-bond geometry to one Cr6+ atom.