Materials Data on NaCuH28CS6(N2O7)2 by Materials Project

Abstract

NaCuCH8(SO2)6(NH4)4(H2O)2 crystallizes in the monoclinic Pc space group. The structure is one-dimensional and consists of eight ammonium molecules; four water molecules; and two NaCuCH8(SO2)6 ribbons oriented in the (1, 0, 1) direction. In each NaCuCH8(SO2)6 ribbon, Na1+ is bonded to six O2- atoms to form distorted NaO6 pentagonal pyramids that share a cornercorner with one CH3O tetrahedra. There are a spread of Na–O bond distances ranging from 2.33–2.61 Å. Cu3+ is bonded in a trigonal planar geometry to three S2- atoms. There are one shorter (2.20 Å) and two longer (2.21 Å) Cu–S bond lengths. C4+ is bonded to three H1+ and one O2- atom to form CH3O tetrahedra that share a cornercorner with one NaO6 pentagonal pyramid. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–O bond length is 1.43 Å. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to one Cu3+ and one S2- atom. The S–S bond length is 2.07 Å. In the second S2- site, S2- is bonded in a distorted water-like geometry to one Cu3+ and one S2- atom. The S–S bond length is 2.06 Å. In the third S2- site, S2- is bonded in a distorted single-bond geometry to one Cu3+ and one S2- atom. The S–S bond length is 2.05 Å. In the fourth S2- site, S2- is bonded in a trigonal non-coplanar geometry to one S2- and three O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. In the fifth S2- site, S2- is bonded in a trigonal non-coplanar geometry to one S2- and three O2- atoms. There is one shorter (1.47 Å) and two longer (1.50 Å) S–O bond length. In the sixth S2- site, S2- is bonded in a trigonal non-coplanar geometry to one S2- and three O2- atoms. There is one shorter (1.48 Å) and two longer (1.50 Å) S–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one S2- atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one S2- atom. In the ninth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and one S2- atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one C4+, and one H1+ atom. In the eleventh O2- site, O2- is bonded in a water-like geometry to one Na1+ and two H1+ atoms. In the twelfth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H1+ atoms.