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9 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on KH3(CO2)2 by Materials Project

KH3(CO2)2 crystallizes in the orthorhombic Pbca 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 2.83–3.14 Å. There are two inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. In the second C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. There is one shorter (1.25 Å) and one longer (1.29 Å) C–O bond length. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.14 Å) and one longer (1.30 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent K1+ and one C2+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one C2+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent K1+ and one C2+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one C2+ and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K4H6C2O9 by Materials Project

K4C2H6O9 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to two equivalent H1+ and six O2- atoms. Both K–H bond lengths are 2.76 Å. There are a spread of K–O bond distances ranging from 2.78–2.83 Å. In the second K1+ site, K1+ is bonded in a 10-coordinate geometry to two equivalent H1+ and eight O2- atoms. Both K–H bond lengths are 2.85 Å. There are a spread of K–O bond distances ranging from 2.78–3.14 Å. In the third K1+ site, K1+ is bonded in a 10-coordinate geometry to two H1+ and eight O2- atoms. There are one shorter (2.79 Å) and one longer (2.97 Å) K–H bond lengths. There are a spread of K–O bond distances ranging from 2.82–3.22 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.31 Å) C–O bond length. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to one K1+ and one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one K1+ and one O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to two K1+ and one O2- atom. The H–O bond length is 1.01 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to five K1+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four K1+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a water-like geometry to two equivalent K1+ and two equivalent H1+ atoms. In the fifth O2- site, O2- is bonded in a water-like geometry to three K1+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KHCO3 by Materials Project

KHCO3 crystallizes in the monoclinic P2_1/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 2.72–3.07 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.26–1.36 Å. H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.52 Å) H–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent K1+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+, one C4+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to two equivalent K1+, one C4+, and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KH3C2O3 by Materials Project

KC2H3O3 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one KC2H3O3 sheet oriented in the (0, 0, 1) direction. K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.73–3.09 Å. There are two inequivalent C1+ sites. In the first C1+ site, C1+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.25–1.41 Å. In the second C1+ site, C1+ is bonded in a tetrahedral geometry to three H1+ and one O2- atom. All C–H bond lengths are 1.10 Å. The C–O bond length is 1.44 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C1+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C1+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C1+ atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+ and two C1+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one C1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent K1+ and one C1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KHCO2 by Materials Project

KHCO2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. K1+ is bonded to eight equivalent O2- atoms to form a mixture of face, edge, and corner-sharing KO8 hexagonal bipyramids. There are four shorter (2.85 Å) and four longer (3.03 Å) K–O bond lengths. C2+ is bonded in a trigonal planar geometry to one H1+ and two equivalent O2- atoms. The C–H bond length is 1.11 Å. Both C–O bond lengths are 1.27 Å. H1+ is bonded in a single-bond geometry to one C2+ atom. O2- is bonded in a distorted single-bond geometry to four equivalent K1+ and one C2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KHCO3 by Materials Project

KHCO3 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 2.77–3.05 Å. C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.59 Å) H–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to four equivalent K1+ and one C4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to two equivalent K1+ and one H1+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one C4+, and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KH3CO6 by Materials Project

KCH3O6 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. K is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of K–O bond distances ranging from 2.81–3.22 Å. C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.25–1.40 Å. There are three inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.01 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. There are six inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to two equivalent K and one H atom. In the second O site, O is bonded in a distorted single-bond geometry to one K and one C atom. In the third O site, O is bonded in a distorted single-bond geometry to two equivalent K and one C atom. In the fourth O site, O is bonded in a single-bond geometry to one K and one H atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one K and one C atom. In the sixth O site, O is bonded in a single-bond geometry to two equivalent K and one H atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KHCO3 by Materials Project

KHCO3 crystallizes in the triclinic P-1 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 2.72–3.02 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.27–1.37 Å. H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.55 Å) H–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two equivalent K1+, one C4+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+, one C4+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent K1+ and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2H2C2O5 by Materials Project

K2C2O4H2O crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.75–3.05 Å. C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two equivalent K1+ and two equivalent H1+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one C3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent K1+ and one C3+ atom.

36 MATERIALS SCIENCE↗