Materials Data on Cs6Mo4C10S2O27 by Materials Project
Cs6Mo4C10S2O27 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are four inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to eight O2- atoms to form a mixture of distorted edge and corner-sharing CsO8 hexagonal bipyramids. There are a spread of Cs–O bond distances ranging from 3.28–3.65 Å. In the second Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to one S2- and eight O2- atoms. The Cs–S bond length is 3.74 Å. There are a spread of Cs–O bond distances ranging from 3.04–3.57 Å. In the third Cs1+ site, Cs1+ is bonded to eight O2- atoms to form a mixture of distorted edge and corner-sharing CsO8 hexagonal bipyramids. There are a spread of Cs–O bond distances ranging from 3.10–3.38 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to one S2- and six O2- atoms. The Cs–S bond length is 3.83 Å. There are a spread of Cs–O bond distances ranging from 3.06–3.34 Å. There are two inequivalent Mo5+ sites. In the first Mo5+ site, Mo5+ is bonded in a 6-coordinate geometry to one S2- and five O2- atoms. The Mo–S bond length is 2.34 Å. There are a spread of Mo–O bond distances ranging from 1.73–2.36 Å. In the second Mo5+ site, Mo5+ is bonded in a 6-coordinate geometry to one S2- and five O2- atoms. The Mo–S bond length is 2.37 Å. There are a spread of Mo–O bond distances ranging from 1.73–2.36 Å. There are six inequivalent C+3.20+ sites. In the first C+3.20+ site, C+3.20+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. In the second C+3.20+ site, C+3.20+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.31 Å) C–O bond length. In the third C+3.20+ site, C+3.20+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both C–O bond lengths are 1.27 Å. In the fourth C+3.20+ site, C+3.20+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both C–O bond lengths are 1.27 Å. In the fifth C+3.20+ site, C+3.20+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.31 Å) C–O bond length. In the sixth C+3.20+ site, C+3.20+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.23 Å) and one longer (1.32 Å) C–O bond length. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Cs1+ and two equivalent Mo5+ atoms. In the second S2- site, S2- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Mo5+ atoms. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Cs1+, one Mo5+, and one C+3.20+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to three Cs1+ and one C+3.20+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to two Cs1+ and one C+3.20+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Cs1+ atoms. In the fifth O2- site, O2- is bonded in an L-shaped geometry to two equivalent Mo5+ atoms. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one Mo5+ atom. In the seventh O2- site, O2- is bonded in an L-shaped geometry to two equivalent Mo5+ atoms. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one Mo5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two Cs1+, one Mo5+, and one C+3.20+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two Cs1+, one Mo5+, and one C+3.20+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to three Cs1+ and one C+3.20+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to three Cs1+ and one C+3.20+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, one Mo5+, and one C+3.20+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, one Mo5+, and one C+3.20+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one Mo5+, and one C+3.20+ atom.