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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on KCd(CO2)3 by Materials Project

KCd(CO2)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.77–2.94 Å. Cd2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Cd–O bond distances ranging from 2.33–2.40 Å. There are two inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.25 Å. In the second C3+ site, C3+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both C–O bond lengths are 1.26 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Cd2+, and one C3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Cd2+, and one C3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+, one Cd2+, and one C3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Cd(C2O5)2 by Materials Project

K2Cd(C2O5)2 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.67–3.18 Å. Cd2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.42 Å) and four longer (2.44 Å) Cd–O bond lengths. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.26 Å. In the second C4+ site, C4+ 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 five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Cd2+, one C4+, and one O2- atom. The O–O bond length is 2.35 Å. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one Cd2+, and one C4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent K1+ and two O2- atoms. The O–O bond length is 3.01 Å. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one Cd2+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Cd2+, one C4+, and one O2- atom.

36 MATERIALS SCIENCE↗