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DOE OSTI2020

Materials Data on K3Cu2H7 by Materials Project

K3Cu2H7 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a distorted q6 geometry to nine H+0.71- atoms. There are a spread of K–H bond distances ranging from 2.64–2.88 Å. In the second K1+ site, K1+ is bonded to twelve H+0.71- atoms to form KH12 cuboctahedra that share corners with four equivalent KH12 cuboctahedra, faces with four equivalent KH12 cuboctahedra, and faces with eight equivalent CuH6 octahedra. There are eight shorter (2.62 Å) and four longer (2.67 Å) K–H bond lengths. Cu1+ is bonded to six H+0.71- atoms to form CuH6 octahedra that share corners with five equivalent CuH6 octahedra and faces with four equivalent KH12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Cu–H bond distances ranging from 1.70–1.89 Å. There are four inequivalent H+0.71- sites. In the first H+0.71- site, H+0.71- is bonded to four K1+ and two equivalent Cu1+ atoms to form a mixture of face, edge, and corner-sharing HK4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the second H+0.71- site, H+0.71- is bonded to four equivalent K1+ and two equivalent Cu1+ atoms to form a mixture of face, edge, and corner-sharing HK4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–59°. All H–K bond lengths are 2.67 Å. In the third H+0.71- site, H+0.71- is bonded to five equivalent K1+ and one Cu1+ atom to form distorted HK5Cu octahedra that share corners with seventeen HK4Cu2 octahedra, edges with eight equivalent HK5Cu octahedra, and faces with four equivalent HK4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the fourth H+0.71- site, H+0.71- is bonded to four equivalent K1+ and two equivalent Cu1+ atoms to form a mixture of face, edge, and corner-sharing HK4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–59°. Both H–Cu bond lengths are 1.85 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2CuH4 by Materials Project

K2CuH4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine H1- atoms. There are a spread of K–H bond distances ranging from 2.66–3.10 Å. Cu2+ is bonded to six H1- atoms to form corner-sharing CuH6 octahedra. The corner-sharing octahedral tilt angles are 0°. There is two shorter (1.66 Å) and four longer (1.94 Å) Cu–H bond length. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded in a distorted single-bond geometry to five equivalent K1+ and one Cu2+ atom. In the second H1- site, H1- is bonded to four equivalent K1+ and two equivalent Cu2+ atoms to form a mixture of corner, edge, and face-sharing HK4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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.

36 MATERIALS SCIENCE↗