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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CoH8(CO4)2 by Materials Project

CoH4(CO3)2(H2O)2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of six water molecules and one CoH4(CO3)2 ribbon oriented in the (0, -1, 1) direction. In the CoH4(CO3)2 ribbon, there are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Co–O bond distances ranging from 2.08–2.12 Å. In the second Co2+ site, Co2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Co–O bond distances ranging from 2.03–2.16 Å. There are three 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 1.27 Å. In the second C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. In the third C3+ site, C3+ 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 six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Co2+ and one C3+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co2+ and one C3+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Co2+ and one C3+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Co2+ and one C3+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Co2+ and one C3+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Co2+ and one C3+ atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Co2+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Co2+ and two H1+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Co2+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CoH8(CO5)2 by Materials Project

CoH8(CO5)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Co4+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Co–O bond distances ranging from 1.88–1.92 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 four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.57 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a distorted bent 150 degrees geometry to two O2- atoms. There is one shorter (1.05 Å) and one longer (1.47 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.64 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.58 Å) H–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Co4+ and two H1+ atoms. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to one C4+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Co4+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co4+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one C4+ and two H1+ atoms.

36 MATERIALS SCIENCE↗