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DOE OSTI2020

Materials Data on Ba(CO)4 by Materials Project

Ba(CO)4 crystallizes in the tetragonal I4/mcm space group. The structure is two-dimensional and consists of two Ba(CO)4 sheets oriented in the (0, 0, 1) direction. Ba2+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. All Ba–O bond lengths are 2.81 Å. C+1.50+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.27 Å. O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one C+1.50+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaCO3 by Materials Project

BaCO3 is Potassium chlorate structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–2.89 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.30 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaCO3 by Materials Project

BaCO3 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine equivalent O2- atoms. There are three shorter (2.77 Å) and six longer (2.91 Å) Ba–O bond lengths. C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.30 Å. O2- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaCO3 by Materials Project

BaCO3 crystallizes in the hexagonal P6_3/mmc space group. The structure is two-dimensional and consists of two BaCO3 sheets oriented in the (0, 0, 1) direction. Ba2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Ba–O bond lengths are 2.77 Å. C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.31 Å. O2- is bonded in a single-bond geometry to two equivalent Ba2+ and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaCO3 by Materials Project

BaCO3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–2.91 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.30 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaCO3 by Materials Project

BaCO3 is Calcite structured and crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Ba2+ is bonded to six equivalent O2- atoms to form corner-sharing BaO6 octahedra. The corner-sharing octahedral tilt angles are 62°. All Ba–O bond lengths are 2.73 Å. C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.31 Å. O2- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+ and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaCO3 by Materials Project

BaCO3 is Calcite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to six O2- atoms to form distorted corner-sharing BaO6 octahedra. The corner-sharing octahedra tilt angles range from 48–68°. There are a spread of Ba–O bond distances ranging from 2.71–2.76 Å. In the second Ba2+ site, Ba2+ is bonded to six O2- atoms to form distorted corner-sharing BaO6 octahedra. The corner-sharing octahedra tilt angles range from 48–68°. There are a spread of Ba–O bond distances ranging from 2.70–2.77 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaCO3 by Materials Project

BaCO3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to eight equivalent O2- atoms to form edge-sharing BaO8 hexagonal bipyramids. There are four shorter (2.72 Å) and four longer (2.97 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 2-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.64–3.06 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaCO3 by Materials Project

BaCO3 is Potassium chlorate structured and crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.08 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba(C2O5)2 by Materials Project

BaO2(CO2)4 is Cyanogen Chloride-like structured and crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of sixteen carbon dioxide molecules and four caustic baryta molecules.

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 BaCO4 by Materials Project

BaCOO3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Ba–O bond distances ranging from 2.81–3.23 Å. C is bonded in a tetrahedral geometry to four O atoms. All C–O bond lengths are 1.38 Å. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to three equivalent Ba and one C atom. In the second O site, O is bonded in a single-bond geometry to three equivalent Ba and one C atom. In the third O site, O is bonded in a distorted single-bond geometry to three equivalent Ba and one C atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba(CO3)2 by Materials Project

Ba(C1O3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba is bonded in a 5-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.69–3.43 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. Both C–O bond lengths are 1.27 Å. In the second C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. There are six inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.24 Å. In the second O site, O is bonded in a distorted single-bond geometry to two equivalent Ba and one C atom. In the third O site, O is bonded in a distorted single-bond geometry to one Ba and one C atom. In the fourth O site, O is bonded in a distorted single-bond geometry to two equivalent Ba and one C atom. In the fifth O site, O is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ba and one O atom. In the sixth O site, O is bonded in a distorted single-bond geometry to one Ba and one C 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 BaC2O5 by Materials Project

BaC2O5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.69–3.10 Å. C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.25 Å) C–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to two equivalent Ba2+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one C4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaCO3 by Materials Project

BaCO3 is Calcite-like structured and crystallizes in the trigonal R32 space group. The structure is three-dimensional. Ba2+ is bonded to six equivalent O2- atoms to form distorted corner-sharing BaO6 pentagonal pyramids. All Ba–O bond lengths are 2.74 Å. C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.30 Å. O2- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+ and one C4+ atom.

36 MATERIALS SCIENCE↗