DOI: 10.17188/1723213
title: Materials Data on KCaCoC6(S3O5)2 by Materials Project

description: KCaCoC6(S3O4)2O2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional and consists of four hydrogen peroxide molecules and one KCaCoC6(S3O4)2 framework. In the KCaCoC6(S3O4)2 framework, K1+ is bonded in a 6-coordinate geometry to one S+1.83- and five O2- atoms. The K–S bond length is 3.72 Å. There are a spread of K–O bond distances ranging from 2.67–3.37 Å. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.22–2.75 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 2.24–2.28 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 distorted single-bond geometry to one S+1.83- and one O2- atom. The C–S bond length is 1.74 Å. The C–O bond length is 1.25 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 single-bond geometry to one S+1.83- atom. The C–S bond length is 1.58 Å. 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 1.71 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 1.71 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 2-coordinate geometry to one Co4+, one C4+, and one O2- atom. The S–O bond length is 3.45 Å. In the third S+1.83- site, S+1.83- is bonded in a distorted water-like geometry to one Co4+ and one C4+ atom. In the fourth S+1.83- site, S+1.83- is bonded in a distorted water-like geometry to one Co4+, one C4+, and one O2- atom. The S–O bond length is 3.57 Å. 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 eight 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 distorted single-bond 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 1-coordinate geometry to one K1+, one Ca2+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Ca2+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two S+1.83-, and one O2- atom. The O–O bond length is 1.25 Å. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one K1+ and one Ca2+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and one O2- atom.