Materials Data on KCaCoC6(S3O5)2 by Materials Project

Abstract

KCaCoC6(S3O5)2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. K1+ is bonded in a 2-coordinate geometry to one S+1.83- and four O2- atoms. The K–S bond length is 3.39 Å. There are a spread of K–O bond distances ranging from 2.79–3.18 Å. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.70 Å. Co4+ is bonded in an octahedral geometry to six S+1.83- atoms. There are a spread of Co–S bond distances ranging from 2.21–2.55 Å. There are six inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted single-bond geometry to one S+1.83- and one O2- atom. The C–S bond length is 1.71 Å. The C–O bond length is 1.26 Å. In the second C4+ site, C4+ is bonded in a single-bond geometry to one C4+ and one O2- atom. The C–C bond length is 1.34 Å. The C–O bond length is 1.27 Å. In the third C4+ site, C4+ is bonded in a distorted single-bond geometry to one S+1.83- and one O2- atom. The C–S bond length is 1.71 Å. The C–O bond length is 1.25 Å. In the fourth C4+ site, C4+ is bonded in a 1-coordinate geometry to one C4+ and two S+1.83- atoms. There is one shorter (1.63 Å) and one longer (2.15 Å) C–S bond length. In the fifth C4+ site, C4+ is bonded in a distorted single-bond geometry to one S+1.83- and one O2- atom. The C–S bond length is 1.70 Å. The C–O bond length is 1.26 Å. In the sixth C4+ site, C4+ is bonded in a distorted single-bond geometry to one S+1.83- and one O2- atom. The C–S bond length is 1.70 Å. The C–O bond length is 1.26 Å. There are six inequivalent S+1.83- sites. In the first S+1.83- site, S+1.83- is bonded in a distorted water-like geometry to one K1+, one Co4+, and one C4+ atom. In the second S+1.83- site, S+1.83- is bonded in a distorted single-bond geometry to one Co4+, one C4+, and one O2- atom. The S–O bond length is 1.52 Å. In the third S+1.83- site, S+1.83- is bonded in a water-like geometry to one Co4+ and one C4+ atom. In the fourth S+1.83- site, S+1.83- is bonded in a 4-coordinate geometry to one Co4+, one C4+, and two O2- atoms. There are one shorter (3.03 Å) and one longer (3.19 Å) S–O bond lengths. In the fifth S+1.83- site, S+1.83- is bonded in a water-like geometry to one Co4+ and one C4+ atom. In the sixth S+1.83- site, S+1.83- is bonded in a water-like geometry to one Co4+ and one C4+ atom. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Ca2+, and one C4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Ca2+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one S+1.83- and one O2- atom. The O–O bond length is 1.24 Å. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Ca2+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Ca2+, and one C4+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one O2- atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one S+1.83-, and one O2- atom. The O–O bond length is 1.27 Å. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and one S+1.83- atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+ and one O2- atom.