Materials Data on KCuH3 by Materials Project

KCuH3 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. K1+ is bonded to twelve H1- atoms to form a mixture of face and corner-sharing KH12 cuboctahedra. There are a spread of K–H bond distances ranging from 2.74–2.92 Å. There are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four H1- atoms. There is two shorter (1.57 Å) and two longer (1.73 Å) Cu–H bond length. In the second Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four H1- atoms. There is two shorter (1.56 Å) and two longer (1.75 Å) Cu–H bond length. In the third Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four H1- atoms. There is two shorter (1.57 Å) and two longer (1.74 Å) Cu–H bond length. There are six inequivalent H1- sites. In the first H1- site, H1- is bonded in a distorted single-bond geometry to four equivalent K1+ and one Cu2+ atom. In the second H1- site, H1- is bonded in a linear geometry to four equivalent K1+ and two Cu2+ atoms. In the third H1- site, H1- is bonded in a distorted single-bond geometry to four equivalent K1+ and one Cu2+ atom. In the fourth H1- site, H1- is bonded in a linear geometry to four equivalent K1+ and two equivalent Cu2+ atoms. In the fifth H1- site, H1- is bonded in a distorted single-bond geometry to four equivalent K1+ and one Cu2+ atom. In the sixth H1- site, H1- is bonded in a distorted single-bond geometry to four equivalent K1+ and one Cu2+ atom. The H–Cu bond length is 1.57 Å.