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DOE OSTI2020

Materials Data on KY(CO)8 by Materials Project

KY(CO)8 crystallizes in the tetragonal P4/mcc space group. The structure is two-dimensional and consists of two KY(CO)8 sheets oriented in the (0, 0, 1) direction. K1+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. All K–O bond lengths are 2.92 Å. Y3+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. All Y–O bond lengths are 2.39 Å. C+1.50+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.26 Å. O2- is bonded in a 1-coordinate geometry to one K1+, one Y3+, and one C+1.50+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KY(CO3)4 by Materials Project

KY(CO3)4 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. K is bonded in a 8-coordinate geometry to eight O atoms. There are four shorter (2.58 Å) and four longer (3.32 Å) K–O bond lengths. Y is bonded in a 8-coordinate geometry to eight O atoms. There are four shorter (2.37 Å) and four longer (2.38 Å) Y–O bond lengths. C is bonded in a distorted bent 120 degrees geometry to two O atoms. Both C–O bond lengths are 1.26 Å. There are three inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Y and one C atom. In the second O site, O is bonded in a single-bond geometry to one K atom. In the third O site, O is bonded in a distorted trigonal planar geometry to one K, one Y, and one C atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KY(CO3)2 by Materials Project

KY(CO3)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.80–3.24 Å. Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.30–2.50 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.28–1.32 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Y3+, and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one Y3+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, two equivalent Y3+, and one C4+ atom.

36 MATERIALS SCIENCE↗