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DOE OSTI2020

Materials Data on ZnH2(CO2)2 by Materials Project

Zn(HCOO)2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are six inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing ZnO6 octahedra. The corner-sharing octahedral tilt angles are 68°. There are a spread of Zn–O bond distances ranging from 2.07–2.17 Å. In the second Zn2+ site, Zn2+ is bonded to six O2- atoms to form a mixture of distorted edge and face-sharing ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.08–2.18 Å. In the third Zn2+ site, Zn2+ is bonded to six O2- atoms to form a mixture of face and corner-sharing ZnO6 octahedra. The corner-sharing octahedral tilt angles are 68°. There are a spread of Zn–O bond distances ranging from 2.06–2.28 Å. In the fourth Zn2+ site, Zn2+ is bonded to six O2- atoms to form edge-sharing ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.11–2.17 Å. In the fifth Zn2+ site, Zn2+ is bonded to six O2- atoms to form edge-sharing ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.09–2.20 Å. In the sixth Zn2+ site, Zn2+ is bonded to six O2- atoms to form edge-sharing ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.06–2.20 Å. There are twelve 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 (1.25 Å) and one longer (1.29 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 (1.26 Å) and one longer (1.29 Å) C–O bond length. In the third 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. In the fourth 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 (1.26 Å) and one longer (1.28 Å) C–O bond length. In the fifth C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.10 Å. There is one shorter (1.26 Å) and one longer (1.29 Å) C–O bond length. In the sixth C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.10 Å. There is one shorter (1.27 Å) and one longer (1.28 Å) C–O bond length. In the seventh C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.10 Å. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. In the eighth C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.10 Å. There is one shorter (1.26 Å) and one longer (1.29 Å) C–O bond length. In the ninth 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 (1.26 Å) and one longer (1.29 Å) C–O bond length. In the tenth C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.10 Å. There is one shorter (1.25 Å) and one longer (1.29 Å) C–O bond length. In the eleventh C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.10 Å. There is one shorter (1.26 Å) and one longer (1.29 Å) C–O bond length. In the twelfth C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.10 Å. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. There are twelve inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. 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. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zn2+ and one C2+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one C2+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Zn2+ and one C2+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one C2+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one C2+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zn2+ and one C2+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one C2+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Zn2+ and one C2+ atom. In the ninth O2- site, O2- is bonded in a trigonal planar geometry to two Zn2+ and one C2+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one C2+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to two Zn2+ and one C2+ atom. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one C2+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Zn2+ and one C2+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one C2+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Zn2+ and one C2+ atom. In the sixteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one C2+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to two Zn2+ and one C2+ atom. In the eighteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one C2+ atom. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zn2+ and one C2+ atom. In the twentieth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one C2+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to two Zn2+ and one C2+ atom. In the twenty-second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one C2+ atom. In the twenty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zn2+ and one C2+ atom. In the twenty-fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one C2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg(CO2)2 by Materials Project

MgC2O4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Mg–O bond distances ranging from 2.02–2.27 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. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Mg2+ and one C3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mg2+ and one C3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(CO2)2 by Materials Project

CaC2O4 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Ca2+ is bonded to seven O2- atoms to form distorted edge-sharing CaO7 pentagonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.32–2.70 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 O2- atoms. There is one shorter (1.24 Å) and one longer (1.26 Å) C–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one C3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ca2+ and one C3+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and one C3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+ and one C3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Co2(CO3)3 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu(CO2)4 by Materials Project

Cu(C2O4)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one Cu(C2O4)2 sheet oriented in the (1, 0, 0) direction. Cu2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 2.07–2.54 Å. There are two inequivalent C+3.50+ sites. In the first C+3.50+ site, C+3.50+ is bonded in a bent 150 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.22 Å. In the second C+3.50+ site, C+3.50+ is bonded in a linear geometry to two O2- atoms. Both C–O bond lengths are 1.18 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+ and one C+3.50+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cu2+ and one C+3.50+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cu2+ and one C+3.50+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+3.50+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3MoH6(CO2)6 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on InH3(CO2)3 by Materials Project

In(OCHO)3 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. In3+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of In–O bond distances ranging from 2.17–2.22 Å. There are three 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 1.10 Å. Both C–O bond lengths are 1.27 Å. 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 1.10 Å. Both C–O bond lengths are 1.27 Å. In the third C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.10 Å. Both C–O bond lengths are 1.27 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. 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 six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In3+ and one C2+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In3+ and one C2+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In3+ and one C2+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In3+ and one C2+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In3+ and one C2+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In3+ and one C2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ScH3(CO2)3 by Materials Project

Sc(OOCH)3 crystallizes in the trigonal R-3c space group. The structure is one-dimensional and consists of three Sc(OOCH)3 ribbons oriented in the (0, 0, 1) direction. Sc3+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Sc–O bond lengths are 2.10 Å. 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 1.26 Å. H1+ is bonded in a single-bond geometry to one C2+ atom. O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one C2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba(CO2)2 by Materials Project

BaC2O4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–2.90 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. There is one shorter (1.25 Å) and one longer (1.26 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 (1.25 Å) and one longer (1.26 Å) C–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one C3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one C3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one C3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one C3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Co2(SO4)3 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Co2(SO4)3 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on VH7(CO2)4 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MoH2(CO2)2 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrH2(CO2)2 by Materials Project

Sr(HCOO)2 crystallizes in the tetragonal P4_12_12 space group. The structure is three-dimensional. Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–2.63 Å. 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 (1.26 Å) and one longer (1.28 Å) C–O bond length. H1+ is bonded in a single-bond geometry to one C2+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Sr2+ and one C2+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+ and one C2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba(CO2)2 by Materials Project

BaC2O4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Ba2+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Ba–O bond distances ranging from 2.80–3.12 Å. There are two inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.17 Å) and one longer (1.18 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 (1.31 Å) and one longer (1.32 Å) C–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one C3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one C3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one C3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnH2(CO2)2 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrCuH4(CO2)4 by Materials Project

CuSr(HCOO)4 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.45–2.78 Å. Cu2+ is bonded in a distorted square co-planar geometry to four O2- atoms. There is two shorter (1.96 Å) and two longer (1.98 Å) Cu–O bond length. 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 (1.26 Å) and one longer (1.28 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 two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the second 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 bent 120 degrees geometry to one Cu2+ and one C2+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, one Cu2+, and one C2+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sr2+ and one C2+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sr2+ and one C2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr(CO2)2 by Materials Project

SrC2O4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is one-dimensional and consists of two SrC2O4 ribbons oriented in the (1, 0, 0) direction. Sr2+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Sr–O bond distances ranging from 2.42–2.94 Å. There are two inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a linear geometry to two O2- atoms. Both C–O bond lengths are 1.18 Å. In the second C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.31 Å) and one longer (1.33 Å) C–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+ and one C3+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C3+ atom. In the third O2- site, O2- is bonded in a water-like geometry to one Sr2+ and one C3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Sr2+ and one C3+ atom.

36 MATERIALS SCIENCE↗