Materials Data on K2CoCl4 by Materials Project

Abstract

K2CoCl4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are six inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 5-coordinate geometry to five Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.21–3.38 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.16–3.47 Å. In the third K1+ site, K1+ is bonded to six Cl1- atoms to form distorted KCl6 pentagonal pyramids that share corners with four CoCl4 tetrahedra and an edgeedge with one CoCl4 tetrahedra. There are a spread of K–Cl bond distances ranging from 3.17–3.38 Å. In the fourth K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.17–3.40 Å. In the fifth K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.19–3.52 Å. In the sixth K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.18–3.51 Å. There are three inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to four Cl1- atoms to form CoCl4 tetrahedra that share an edgeedge with one KCl6 pentagonal pyramid. There are a spread of Co–Cl bond distances ranging from 2.25–2.28 Å. In the second Co2+ site, Co2+ is bonded to four Cl1- atoms to form CoCl4 tetrahedra that share a cornercorner with one KCl6 pentagonal pyramid. There are a spread of Co–Cl bond distances ranging from 2.24–2.27 Å. In the third Co2+ site, Co2+ is bonded to four Cl1- atoms to form CoCl4 tetrahedra that share corners with three equivalent KCl6 pentagonal pyramids. There are a spread of Co–Cl bond distances ranging from 2.25–2.28 Å. There are twelve inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three K1+ and one Co2+ atom. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three K1+ and one Co2+ atom. In the third Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three K1+ and one Co2+ atom. In the fourth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four K1+ and one Co2+ atom. In the fifth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four K1+ and one Co2+ atom. In the sixth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four K1+ and one Co2+ atom. In the seventh Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three K1+ and one Co2+ atom. In the eighth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three K1+ and one Co2+ atom. In the ninth Cl1- site, Cl1- is bonded to four K1+ and one Co2+ atom to form a mixture of distorted corner and edge-sharing ClK4Co trigonal bipyramids. In the tenth Cl1- site, Cl1- is bonded to four K1+ and one Co2+ atom to form a mixture of distorted corner and edge-sharing ClK4Co trigonal bipyramids. In the eleventh Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three K1+ and one Co2+ atom. In the twelfth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three K1+ and one Co2+ atom.