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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on KCrC4O13 by Materials Project

(KCr(CO3)4)2O2 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional and consists of two water molecules and one KCr(CO3)4 framework. In the KCr(CO3)4 framework, K is bonded in a distorted pentagonal pyramidal geometry to six O atoms. There are a spread of K–O bond distances ranging from 2.73–3.20 Å. Cr is bonded in an octahedral geometry to six O atoms. There are a spread of Cr–O bond distances ranging from 1.97–2.23 Å. There are two inequivalent C sites. In the first C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.24 Å) and one longer (1.29 Å) C–O bond length. In the second C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.23 Å) and one longer (1.30 Å) C–O bond length. There are six inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one K and one O atom. The O–O bond length is 1.25 Å. In the second O site, O is bonded in a bent 120 degrees geometry to one Cr and one C atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Cr and one C atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one K and one C atom. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one K and one C atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Cr and one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KCr(CO2)4 by Materials Project

KCr(CO2)4 crystallizes in the monoclinic P2/c space group. The structure is one-dimensional and consists of one KCr(CO2)4 ribbon oriented in the (2, 0, -1) direction. K1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.74 Å) and two longer (2.76 Å) K–O bond lengths. Cr3+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.94 Å) and two longer (1.95 Å) Cr–O bond length. There are two inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.23 Å) and one longer (1.31 Å) C–O bond length. In the second C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.23 Å) and one longer (1.31 Å) C–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and one C3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one C3+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Cr3+ and one C3+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cr3+ and one C3+ atom.

36 MATERIALS SCIENCE↗