Materials Data on KInH8(CO3)4 by Materials Project

Abstract

KInH8(CO3)4 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. K1+ is bonded in a distorted hexagonal bipyramidal geometry to eight O2- atoms. There are four shorter (2.82 Å) and four longer (2.90 Å) K–O bond lengths. In1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.27 Å) and four longer (2.40 Å) In–O bond lengths. C+3.50+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. There are two 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 0.99 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. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In1+ and one C+3.50+ atom. In the second O2- site, O2- is bonded in a water-like geometry to one K1+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one In1+, and one C+3.50+ atom.