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DOE OSTI2020

Materials Data on Mg(FeO2)2 by Materials Project

MgFe2O4 is Spinel-like structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent FeO4 tetrahedra, edges with two equivalent MgO6 octahedra, and edges with four equivalent FeO6 octahedra. There are four shorter (2.09 Å) and two longer (2.10 Å) Mg–O bond lengths. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with six equivalent MgO6 octahedra and corners with six equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 56–57°. There is two shorter (1.91 Å) and two longer (1.97 Å) Fe–O bond length. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent FeO4 tetrahedra, edges with two equivalent FeO6 octahedra, and edges with four equivalent MgO6 octahedra. There are two shorter (2.04 Å) and four longer (2.07 Å) Fe–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Fe3+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Mg2+ and two Fe3+ atoms.

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Materials Data on Mg(SbO3)2 by Materials Project

MgSb2O6 is Hydrophilite-derived structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with eight equivalent SbO6 octahedra and edges with two equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are two shorter (2.07 Å) and four longer (2.08 Å) Mg–O bond lengths. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with four equivalent MgO6 octahedra, corners with four equivalent SbO6 octahedra, an edgeedge with one MgO6 octahedra, and an edgeedge with one SbO6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are two shorter (2.01 Å) and four longer (2.02 Å) Sb–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two equivalent Sb5+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two equivalent Sb5+ atoms.

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Materials Data on Mg(AlSi)2 by Materials Project

MgAl2Si2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Mg2+ is bonded to six equivalent Si4- atoms to form MgSi6 octahedra that share corners with twelve equivalent AlSi4 tetrahedra, edges with six equivalent MgSi6 octahedra, and edges with six equivalent AlSi4 tetrahedra. All Mg–Si bond lengths are 2.86 Å. Al3+ is bonded to four equivalent Si4- atoms to form AlSi4 tetrahedra that share corners with six equivalent MgSi6 octahedra, corners with six equivalent AlSi4 tetrahedra, edges with three equivalent MgSi6 octahedra, and edges with three equivalent AlSi4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–55°. There are three shorter (2.49 Å) and one longer (2.61 Å) Al–Si bond lengths. Si4- is bonded to three equivalent Mg2+ and four equivalent Al3+ atoms to form a mixture of distorted corner and edge-sharing SiMg3Al4 pentagonal bipyramids.

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Materials Data on Mg(AlS2)2 by Materials Project

MgAl2S4 is Spinel-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg2+ is bonded to six S2- atoms to form MgS6 octahedra that share corners with four equivalent MgS6 octahedra, corners with four equivalent AlS6 octahedra, corners with four equivalent AlS4 tetrahedra, edges with two equivalent AlS6 octahedra, and an edgeedge with one AlS4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Mg–S bond distances ranging from 2.60–2.66 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four S2- atoms to form AlS4 tetrahedra that share corners with two equivalent AlS6 octahedra, corners with four equivalent MgS6 octahedra, an edgeedge with one MgS6 octahedra, and edges with two equivalent AlS6 octahedra. The corner-sharing octahedra tilt angles range from 59–67°. There are three shorter (2.25 Å) and one longer (2.28 Å) Al–S bond lengths. In the second Al3+ site, Al3+ is bonded to six S2- atoms to form AlS6 octahedra that share corners with four equivalent MgS6 octahedra, corners with two equivalent AlS4 tetrahedra, edges with two equivalent MgS6 octahedra, edges with two equivalent AlS6 octahedra, and edges with two equivalent AlS4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There are four shorter (2.45 Å) and two longer (2.46 Å) Al–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to one Mg2+ and three Al3+ atoms to form distorted corner-sharing SMgAl3 tetrahedra. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Al3+ atoms. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Mg2+ and two Al3+ atoms.

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Materials Data on Mg(GaO2)2 by Materials Project

MgGa2O4 is Spinel-like structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent GaO4 tetrahedra, edges with two equivalent MgO6 octahedra, and edges with four equivalent GaO6 octahedra. There are four shorter (2.06 Å) and two longer (2.08 Å) Mg–O bond lengths. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with six equivalent MgO6 octahedra and corners with six equivalent GaO6 octahedra. The corner-sharing octahedra tilt angles range from 56–57°. There is two shorter (1.88 Å) and two longer (1.92 Å) Ga–O bond length. In the second Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with six equivalent GaO4 tetrahedra, edges with two equivalent GaO6 octahedra, and edges with four equivalent MgO6 octahedra. There are two shorter (1.99 Å) and four longer (2.04 Å) Ga–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Mg2+ and two Ga3+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Ga3+ atoms.

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Materials Data on Mg(GaO2)2 by Materials Project

MgGa2O4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Mg2+ is bonded to four equivalent O2- atoms to form MgO4 tetrahedra that share corners with twelve equivalent GaO6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Mg–O bond lengths are 1.99 Å. Ga3+ is bonded to six equivalent O2- atoms to form GaO6 octahedra that share corners with six equivalent MgO4 tetrahedra and edges with six equivalent GaO6 octahedra. All Ga–O bond lengths are 2.02 Å. O2- is bonded to one Mg2+ and three equivalent Ga3+ atoms to form a mixture of distorted edge and corner-sharing OMgGa3 trigonal pyramids.

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Materials Data on Mg(FeO2)2 by Materials Project

MgFe2O4 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. Mg2+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Mg–O bond distances ranging from 2.04–2.70 Å. Fe3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 0–56°. There are a spread of Fe–O bond distances ranging from 1.98–2.09 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Mg2+ and three equivalent Fe3+ atoms to form distorted OMg2Fe3 trigonal bipyramids that share corners with five equivalent OMg2Fe2 tetrahedra, corners with two equivalent OMg2Fe3 trigonal bipyramids, an edgeedge with one OMg2Fe2 tetrahedra, and edges with five equivalent OMg2Fe3 trigonal bipyramids. In the second O2- site, O2- is bonded in a distorted square co-planar geometry to two equivalent Mg2+ and four equivalent Fe3+ atoms. In the third O2- site, O2- is bonded to two equivalent Mg2+ and two equivalent Fe3+ atoms to form OMg2Fe2 tetrahedra that share corners with two equivalent OMg2Fe2 tetrahedra, corners with ten equivalent OMg2Fe3 trigonal bipyramids, and edges with two equivalent OMg2Fe3 trigonal bipyramids.

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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↗
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Materials Data on Mg(AlC)2 by Materials Project

Al2MgC2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Mg2+ is bonded to six equivalent C4- atoms to form MgC6 octahedra that share corners with twelve equivalent AlC4 tetrahedra, edges with six equivalent MgC6 octahedra, and edges with six equivalent AlC4 tetrahedra. All Mg–C bond lengths are 2.51 Å. Al3+ is bonded to four equivalent C4- atoms to form AlC4 tetrahedra that share corners with six equivalent MgC6 octahedra, corners with six equivalent AlC4 tetrahedra, edges with three equivalent MgC6 octahedra, and edges with three equivalent AlC4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–51°. There are three shorter (2.01 Å) and one longer (2.21 Å) Al–C bond lengths. C4- is bonded in a 7-coordinate geometry to three equivalent Mg2+ and four equivalent Al3+ atoms.

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Materials Data on Mg(CoO2)2 by Materials Project

MgCo2O4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg2+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Mg–O bond distances ranging from 2.15–2.63 Å. There are two inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 50–61°. There are a spread of Co–O bond distances ranging from 1.91–1.96 Å. In the second Co3+ site, Co3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 50–61°. There are a spread of Co–O bond distances ranging from 1.88–2.00 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Mg2+ and three Co3+ atoms to form a mixture of distorted edge and corner-sharing OMg2Co3 trigonal bipyramids. In the second O2- site, O2- is bonded to two equivalent Mg2+ and three equivalent Co3+ atoms to form a mixture of distorted edge and corner-sharing OMg2Co3 trigonal bipyramids. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Mg2+ and three Co3+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Mg2+ and three equivalent Co3+ atoms.

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Materials Data on Mg(CuO2)2 by Materials Project

MgCu2O4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Mg2+ is bonded to four equivalent O2- atoms to form MgO4 tetrahedra that share corners with twelve equivalent CuO6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Mg–O bond lengths are 1.98 Å. Cu3+ is bonded to six equivalent O2- atoms to form CuO6 octahedra that share corners with six equivalent MgO4 tetrahedra and edges with six equivalent CuO6 octahedra. All Cu–O bond lengths are 2.01 Å. O2- is bonded to one Mg2+ and three equivalent Cu3+ atoms to form a mixture of distorted edge and corner-sharing OMgCu3 trigonal pyramids.

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Materials Data on Mg(CuO2)2 by Materials Project

MgCu2O4 is Spinel structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with twelve CuO6 octahedra. The corner-sharing octahedra tilt angles range from 55–62°. There is one shorter (1.98 Å) and three longer (1.99 Å) Mg–O bond length. There are four inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six equivalent MgO4 tetrahedra and edges with six CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.96–2.04 Å. In the second Cu3+ site, Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six equivalent MgO4 tetrahedra and edges with six CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.97–2.03 Å. In the third Cu3+ site, Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six equivalent MgO4 tetrahedra and edges with six CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.94–2.14 Å. In the fourth Cu3+ site, Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six equivalent MgO4 tetrahedra and edges with six CuO6 octahedra. There are two shorter (2.00 Å) and four longer (2.02 Å) Cu–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Mg2+ and three Cu3+ atoms to form distorted corner-sharing OMgCu3 trigonal pyramids. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Cu3+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Cu3+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Cu3+ atoms.

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Materials Data on Mg(SbO2)2 by Materials Project

MgSb2O4 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two MgSb2O4 sheets oriented in the (0, 0, 1) direction. Mg2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Mg–O bond distances ranging from 2.18–2.59 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are one shorter (2.01 Å) and two longer (2.07 Å) Sb–O bond lengths. In the second Sb3+ site, Sb3+ is bonded to five O2- atoms to form distorted edge-sharing SbO5 square pyramids. There are a spread of Sb–O bond distances ranging from 2.18–2.26 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Mg2+ and two equivalent Sb3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Mg2+ and three Sb3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Mg2+ and one Sb3+ atom. In the fourth O2- site, O2- is bonded in a distorted square co-planar geometry to two equivalent Mg2+ and two equivalent Sb3+ atoms.

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Materials Data on Mg(BiO2)2 by Materials Project

Bi2MgO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg2+ is bonded to five O2- atoms to form MgO5 square pyramids that share corners with six equivalent BiO5 square pyramids, an edgeedge with one BiO5 square pyramid, and edges with two equivalent MgO5 square pyramids. There are a spread of Mg–O bond distances ranging from 2.09–2.23 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share corners with six equivalent MgO5 square pyramids, an edgeedge with one MgO5 square pyramid, and edges with two equivalent BiO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.16–2.65 Å. In the second Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.22–2.85 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to three equivalent Bi3+ atoms. In the second O2- site, O2- is bonded to one Mg2+ and three Bi3+ atoms to form distorted corner-sharing OMgBi3 tetrahedra. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Mg2+ and three Bi3+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mg2+ and three Bi3+ atoms.

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Materials Data on Mg(BC)2 by Materials Project

MgB2C2 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Mg2+ is bonded in a 6-coordinate geometry to six equivalent C4- atoms. There are four shorter (2.34 Å) and two longer (2.42 Å) Mg–C bond lengths. B3+ is bonded in a trigonal planar geometry to three equivalent C4- atoms. There is one shorter (1.57 Å) and two longer (1.59 Å) B–C bond length. C4- is bonded in a distorted trigonal planar geometry to three equivalent Mg2+ and three equivalent B3+ atoms.

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Materials Data on Mg(InS2)2 by Materials Project

MgIn2S4 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Mg2+ is bonded to four equivalent S2- atoms to form distorted MgS4 trigonal pyramids that share corners with eight equivalent InS4 tetrahedra. All Mg–S bond lengths are 2.49 Å. In3+ is bonded to four equivalent S2- atoms to form distorted InS4 tetrahedra that share corners with four equivalent InS4 tetrahedra and corners with four equivalent MgS4 trigonal pyramids. There are two shorter (2.50 Å) and two longer (2.51 Å) In–S bond lengths. S2- is bonded in a trigonal non-coplanar geometry to one Mg2+ and two equivalent In3+ atoms.

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Materials Data on Mg(H3Cl)2 by Materials Project

Mg(H2)2(HCl)2 crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of four hydrochloric acid molecules, four hydrogen molecules, and two magnesium molecules.

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Materials Data on Mg(N3O8)2 by Materials Project

MgO8N2(NO2)4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four ammonia molecules, eight nitrous acid molecules, and two MgO8 clusters. In each MgO8 cluster, Mg2+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.02–2.48 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Mg2+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mg2+ and one O2- atom. The O–O bond length is 1.22 Å. In the third O2- site, O2- is bonded in a single-bond geometry to one Mg2+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one O2- atom.

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