Materials Data on K2BiH4Cl5O2 by Materials Project

Abstract

K2BiH4O2Cl5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 2-coordinate geometry to two equivalent O2- and seven Cl1- atoms. Both K–O bond lengths are 2.84 Å. There are a spread of K–Cl bond distances ranging from 3.26–3.67 Å. In the second K1+ site, K1+ is bonded in a 2-coordinate geometry to two equivalent O2- and seven Cl1- atoms. Both K–O bond lengths are 2.86 Å. There are a spread of K–Cl bond distances ranging from 3.30–3.50 Å. In the third K1+ site, K1+ is bonded in a 2-coordinate geometry to two equivalent O2- and five Cl1- atoms. There are one shorter (2.80 Å) and one longer (2.81 Å) K–O bond lengths. There are a spread of K–Cl bond distances ranging from 3.27–3.38 Å. Bi3+ is bonded to six Cl1- atoms to form edge-sharing BiCl6 octahedra. There are a spread of Bi–Cl bond distances ranging from 2.67–2.86 Å. There are four 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 O2- atom. The H–O bond length is 0.98 Å. In the third 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 fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two K1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to two equivalent K1+ and two H1+ atoms. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to three K1+ and two equivalent Bi3+ atoms. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two equivalent K1+ and one Bi3+ atom. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to three K1+ and two equivalent Bi3+ atoms. In the fourth Cl1- site, Cl1- is bonded to four K1+ and one Bi3+ atom to form a mixture of distorted corner and edge-sharing ClK4Bi trigonal bipyramids. In the fifth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent K1+ and one Bi3+ atom. In the sixth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one K1+ and one Bi3+ atom.