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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on MgCO3 by Materials Project

MgCO3 is Calcite structured and crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Mg2+ is bonded to six equivalent O2- atoms to form corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 59°. All Mg–O bond lengths are 2.13 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 trigonal planar geometry to two equivalent Mg2+ and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgCO3 by Materials Project

MgCO3 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. Mg2+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Mg–O bond distances ranging from 2.12–2.68 Å. C4+ is bonded to four O2- atoms to form corner-sharing CO4 tetrahedra. There is two shorter (1.35 Å) and two longer (1.46 Å) C–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Mg2+ and one C4+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Mg2+ and two equivalent C4+ atoms.

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 Mg(C2O3)2 by Materials Project

Mg(CO3)2(C)2 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of four ethyne molecules and two Mg(CO3)2 sheets oriented in the (1, 0, 0) direction. In each Mg(CO3)2 sheet, Mg2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.04–2.16 Å. C+2.50+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.29 Å) C–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mg2+ and one C+2.50+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Mg2+ and one C+2.50+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Mg2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg3CO4 by Materials Project

Mg3CO4 is Caswellsilverite-like structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent MgO6 octahedra, edges with four equivalent CO6 octahedra, and edges with eight equivalent MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Mg–O bond lengths are 2.10 Å. C2+ is bonded to six O2- atoms to form CO6 octahedra that share corners with six equivalent CO6 octahedra and edges with twelve equivalent MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All C–O bond lengths are 2.10 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Mg2+ and two equivalent C2+ atoms to form OMg4C2 octahedra that share corners with six equivalent OMg4C2 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedral tilt angles are 0°. All O–Mg bond lengths are 2.10 Å. In the second O2- site, O2- is bonded to six equivalent Mg2+ atoms to form OMg6 octahedra that share corners with six equivalent OMg6 octahedra and edges with twelve OMg4C2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third O2- site, O2- is bonded to four equivalent Mg2+ and two equivalent C2+ atoms to form a mixture of corner and edge-sharing OMg4C2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth O2- site, O2- is bonded to four equivalent Mg2+ and two equivalent C2+ atoms to form a mixture of corner and edge-sharing OMg4C2 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgCO6 by Materials Project

(MgCO5)2O2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four water molecules and two MgCO5 ribbons oriented in the (0, 1, 0) direction. In each MgCO5 ribbon, Mg is bonded to six O atoms to form distorted corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Mg–O bond distances ranging from 1.98–2.25 Å. C is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.25 Å) and two longer (1.31 Å) C–O bond length. There are five inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Mg atom. In the second O site, O is bonded in a single-bond geometry to one Mg atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Mg and one C atom. In the fourth O site, O is bonded in a 3-coordinate geometry to two equivalent Mg and one C atom. In the fifth O site, O is bonded in an L-shaped geometry to one Mg and one C atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg2CO5 by Materials Project

Mg2CO5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form edge-sharing MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.03–2.20 Å. In the second Mg site, Mg is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mg–O bond distances ranging from 2.03–2.50 Å. C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.28–1.31 Å. There are five inequivalent O sites. In the first O site, O is bonded in a distorted trigonal non-coplanar geometry to two equivalent Mg and one C atom. In the second O site, O is bonded in a distorted rectangular see-saw-like geometry to three Mg and one C atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Mg and one C atom. In the fourth O site, O is bonded in a trigonal planar geometry to three Mg atoms. In the fifth O site, O is bonded in a trigonal non-coplanar geometry to three Mg atoms.

36 MATERIALS SCIENCE↗