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DOE OSTI2020

Materials Data on Mg(FeO2)2 by Materials Project

MgFe2O4 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Mg–O bond distances ranging from 2.19–2.53 Å. In the second Mg2+ site, Mg2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Mg–O bond distances ranging from 2.20–2.53 Å. There are four inequivalent Fe3+ sites. In the first Fe3+ site, 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 49–62°. There are a spread of Fe–O bond distances ranging from 1.90–2.00 Å. In the second Fe3+ site, 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 49–62°. There are a spread of Fe–O bond distances ranging from 1.90–2.00 Å. In the third Fe3+ site, 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 49–62°. There are a spread of Fe–O bond distances ranging from 1.90–2.01 Å. In the fourth Fe3+ site, 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 49–62°. There are a spread of Fe–O bond distances ranging from 1.91–2.01 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Mg2+ and three Fe3+ atoms to form a mixture of distorted corner and edge-sharing OMg2Fe3 trigonal bipyramids. In the second O2- site, O2- is bonded to two equivalent Mg2+ and three Fe3+ atoms to form a mixture of distorted corner and edge-sharing OMg2Fe3 trigonal bipyramids. In the third O2- site, O2- is bonded to two equivalent Mg2+ and three equivalent Fe3+ atoms to form a mixture of distorted corner and edge-sharing OMg2Fe3 trigonal bipyramids. In the fourth O2- site, O2- is bonded to two equivalent Mg2+ and three equivalent Fe3+ atoms to form a mixture of distorted corner and edge-sharing OMg2Fe3 trigonal bipyramids. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two Mg2+ and three Fe3+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to two Mg2+ and three Fe3+ atoms. In the seventh O2- site, O2- is bonded to two equivalent Mg2+ and three equivalent Fe3+ atoms to form a mixture of distorted corner and edge-sharing OMg2Fe3 trigonal bipyramids. In the eighth O2- site, O2- is bonded to two equivalent Mg2+ and three equivalent Fe3+ atoms to form a mixture of distorted corner and edge-sharing OMg2Fe3 trigonal bipyramids.

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Materials Data on Mg(WO2)4 by Materials Project

Mg(WO2)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Mg2+ is bonded to five O2- atoms to form MgO5 square pyramids that share corners with six WO6 octahedra, edges with three WO6 octahedra, edges with two equivalent MgO5 square pyramids, and a faceface with one WO6 octahedra. The corner-sharing octahedra tilt angles range from 9–55°. There are a spread of Mg–O bond distances ranging from 2.13–2.24 Å. There are four inequivalent W+3.50+ sites. In the first W+3.50+ site, W+3.50+ is bonded to six O2- atoms to form WO6 octahedra that share corners with four WO6 octahedra, edges with four WO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of W–O bond distances ranging from 2.02–2.23 Å. In the second W+3.50+ site, W+3.50+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with four WO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with four WO6 octahedra, and a faceface with one MgO5 square pyramid. The corner-sharing octahedra tilt angles range from 48–55°. There are a spread of W–O bond distances ranging from 2.09–2.39 Å. In the third W+3.50+ site, W+3.50+ is bonded to six O2- atoms to form WO6 octahedra that share corners with four WO6 octahedra, corners with two equivalent MgO5 square pyramids, and edges with four WO6 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of W–O bond distances ranging from 2.00–2.20 Å. In the fourth W+3.50+ site, W+3.50+ is bonded to six O2- atoms to form WO6 octahedra that share corners with four WO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with four WO6 octahedra, and an edgeedge with one MgO5 square pyramid. The corner-sharing octahedra tilt angles range from 51–55°. There are a spread of W–O bond distances ranging from 2.11–2.33 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three W+3.50+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three W+3.50+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to three W+3.50+ atoms. In the fourth O2- site, O2- is bonded to one Mg2+ and three W+3.50+ atoms to form distorted OMgW3 trigonal pyramids that share corners with two equivalent OMgW3 trigonal pyramids and edges with two equivalent OMg2W3 square pyramids. In the fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three W+3.50+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Mg2+ and three W+3.50+ atoms. In the seventh O2- site, O2- is bonded to two equivalent Mg2+ and three W+3.50+ atoms to form OMg2W3 square pyramids that share edges with two equivalent OMg2W3 square pyramids and edges with two equivalent OMgW3 trigonal pyramids. In the eighth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three W+3.50+ atoms.

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Materials Data on Mg(MnS2)2 by Materials Project

Mg(MnS2)2 is Spinel structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Mg2+ is bonded to four equivalent S2- atoms to form MgS4 tetrahedra that share corners with twelve equivalent MnS6 octahedra. The corner-sharing octahedra tilt angles range from 56–60°. All Mg–S bond lengths are 2.45 Å. Mn3+ is bonded to six equivalent S2- atoms to form MnS6 octahedra that share corners with six equivalent MgS4 tetrahedra and edges with six equivalent MnS6 octahedra. There are four shorter (2.43 Å) and two longer (2.53 Å) Mn–S bond lengths. S2- is bonded to one Mg2+ and three equivalent Mn3+ atoms to form a mixture of distorted corner and edge-sharing SMgMn3 trigonal pyramids.

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Materials Data on Mg(TiS2)2 by Materials Project

Mg(TiS2)2 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Mg2+ is bonded to four equivalent S2- atoms to form MgS4 tetrahedra that share corners with twelve equivalent TiS6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Mg–S bond lengths are 2.41 Å. Ti3+ is bonded to six equivalent S2- atoms to form TiS6 octahedra that share corners with six equivalent MgS4 tetrahedra and edges with six equivalent TiS6 octahedra. All Ti–S bond lengths are 2.50 Å. S2- is bonded to one Mg2+ and three equivalent Ti3+ atoms to form a mixture of distorted corner and edge-sharing SMgTi3 trigonal pyramids.

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Materials Data on Mg(AgO2)2 by Materials Project

Mg(AgO2)2 is Spinel structured and crystallizes in the tetragonal I4_1/amd 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 AgO6 octahedra. The corner-sharing octahedral tilt angles are 56°. All Mg–O bond lengths are 2.02 Å. Ag3+ is bonded to six equivalent O2- atoms to form AgO6 octahedra that share corners with six equivalent MgO4 tetrahedra and edges with six equivalent AgO6 octahedra. There are four shorter (2.22 Å) and two longer (2.23 Å) Ag–O bond lengths. O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three equivalent Ag3+ atoms.

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Materials Data on Mg(SnO2)2 by Materials Project

Mg(SnO2)2 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 SnO6 octahedra. The corner-sharing octahedra tilt angles range from 48–61°. There are a spread of Mg–O bond distances ranging from 2.02–2.26 Å. There are four inequivalent Sn3+ sites. In the first Sn3+ site, Sn3+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six equivalent MgO4 tetrahedra and edges with six SnO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.08–2.22 Å. In the second Sn3+ site, Sn3+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six equivalent MgO4 tetrahedra and edges with six SnO6 octahedra. There are four shorter (2.40 Å) and two longer (2.45 Å) Sn–O bond lengths. In the third Sn3+ site, Sn3+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six equivalent MgO4 tetrahedra and edges with six SnO6 octahedra. There are two shorter (2.08 Å) and four longer (2.22 Å) Sn–O bond lengths. In the fourth Sn3+ site, Sn3+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six equivalent MgO4 tetrahedra and edges with six SnO6 octahedra. There are four shorter (2.43 Å) and two longer (2.46 Å) Sn–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Sn3+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Sn3+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Sn3+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Sn3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg(AgO2)2 by Materials Project

Mg(AgO2)2 is Orthorhombic Perovskite-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Mg–O bond distances ranging from 2.17–2.71 Å. There are two inequivalent Ag3+ sites. In the first Ag3+ site, Ag3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing AgO6 octahedra. The corner-sharing octahedra tilt angles range from 48–71°. There are a spread of Ag–O bond distances ranging from 2.11–2.28 Å. In the second Ag3+ site, Ag3+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing AgO6 octahedra. The corner-sharing octahedra tilt angles range from 48–71°. There are a spread of Ag–O bond distances ranging from 2.02–2.46 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Mg2+ and three equivalent Ag3+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Mg2+ and three Ag3+ atoms. In the third O2- site, O2- is bonded to two equivalent Mg2+ and three equivalent Ag3+ atoms to form a mixture of distorted corner and edge-sharing OMg2Ag3 trigonal bipyramids. In the fourth O2- site, O2- is bonded to two equivalent Mg2+ and three Ag3+ atoms to form a mixture of distorted corner and edge-sharing OMg2Ag3 trigonal bipyramids.

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Materials Data on Mg(SnO2)2 by Materials Project

Mg(SnO2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg2+ is bonded to five O2- atoms to form distorted MgO5 trigonal bipyramids that share corners with four equivalent SnO6 octahedra and edges with two equivalent MgO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 55–74°. There are a spread of Mg–O bond distances ranging from 2.04–2.16 Å. There are two inequivalent Sn3+ sites. In the first Sn3+ site, Sn3+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with four equivalent MgO5 trigonal bipyramids and edges with four equivalent SnO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.07–2.16 Å. In the second Sn3+ site, Sn3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sn–O bond distances ranging from 2.24–2.78 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a square co-planar geometry to two equivalent Mg2+ and two equivalent Sn3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two equivalent Sn3+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to four Sn3+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Mg2+ and three Sn3+ atoms.

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Materials Data on Mg(FeS2)4 by Materials Project

Mg(FeS2)4 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Mg2+ is bonded to six equivalent S+1.50- atoms to form MgS6 octahedra that share corners with six equivalent FeS6 octahedra and edges with six equivalent FeS6 octahedra. The corner-sharing octahedral tilt angles are 7°. All Mg–S bond lengths are 2.51 Å. There are two inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded to six equivalent S+1.50- atoms to form FeS6 octahedra that share corners with six equivalent MgS6 octahedra and edges with six equivalent FeS6 octahedra. The corner-sharing octahedral tilt angles are 7°. All Fe–S bond lengths are 2.28 Å. In the second Fe+2.50+ site, Fe+2.50+ is bonded to six S+1.50- atoms to form FeS6 octahedra that share edges with two equivalent MgS6 octahedra and edges with six FeS6 octahedra. All Fe–S bond lengths are 2.30 Å. There are two inequivalent S+1.50- sites. In the first S+1.50- site, S+1.50- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Fe+2.50+ atoms. In the second S+1.50- site, S+1.50- is bonded in a distorted T-shaped geometry to three equivalent Fe+2.50+ atoms.

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Materials Data on Mg(CoS2)2 by Materials Project

Mg(CoS2)2 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Mg2+ is bonded to four equivalent S2- atoms to form MgS4 tetrahedra that share corners with twelve equivalent CoS6 octahedra. The corner-sharing octahedral tilt angles are 61°. All Mg–S bond lengths are 2.44 Å. Co3+ is bonded to six equivalent S2- atoms to form CoS6 octahedra that share corners with six equivalent MgS4 tetrahedra and edges with six equivalent CoS6 octahedra. All Co–S bond lengths are 2.28 Å. S2- is bonded to one Mg2+ and three equivalent Co3+ atoms to form a mixture of distorted corner and edge-sharing SMgCo3 tetrahedra.

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Materials Data on Mg(NiS2)4 by Materials Project

Mg(NiS2)4 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Mg2+ is bonded to six equivalent S2- atoms to form MgS6 octahedra that share corners with six equivalent NiS6 octahedra and edges with six equivalent NiS6 octahedra. The corner-sharing octahedral tilt angles are 11°. All Mg–S bond lengths are 2.57 Å. There are two inequivalent Ni+3.50+ sites. In the first Ni+3.50+ site, Ni+3.50+ is bonded to six S2- atoms to form NiS6 octahedra that share edges with two equivalent MgS6 octahedra and edges with six NiS6 octahedra. There are four shorter (2.27 Å) and two longer (2.28 Å) Ni–S bond lengths. In the second Ni+3.50+ site, Ni+3.50+ is bonded to six equivalent S2- atoms to form NiS6 octahedra that share corners with six equivalent MgS6 octahedra and edges with six equivalent NiS6 octahedra. The corner-sharing octahedral tilt angles are 11°. All Ni–S bond lengths are 2.34 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Ni+3.50+ atoms. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Ni+3.50+ atoms.

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Materials Data on Mg(NiS2)4 by Materials Project

Mg(NiS2)4 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Mg2+ is bonded to six equivalent S2- atoms to form MgS6 octahedra that share corners with six equivalent NiS6 octahedra and edges with six equivalent NiS6 octahedra. The corner-sharing octahedral tilt angles are 10°. All Mg–S bond lengths are 2.54 Å. There are two inequivalent Ni+3.50+ sites. In the first Ni+3.50+ site, Ni+3.50+ is bonded to six equivalent S2- atoms to form NiS6 octahedra that share corners with six equivalent MgS6 octahedra and edges with six equivalent NiS6 octahedra. The corner-sharing octahedral tilt angles are 10°. All Ni–S bond lengths are 2.32 Å. In the second Ni+3.50+ site, Ni+3.50+ is bonded to six S2- atoms to form NiS6 octahedra that share edges with two equivalent MgS6 octahedra and edges with six NiS6 octahedra. There are four shorter (2.28 Å) and two longer (2.30 Å) Ni–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Ni+3.50+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Ni+3.50+ atoms.

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Materials Data on Mg(BeP)2 by Materials Project

Mg(BeP)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Mg2+ is bonded to six equivalent P3- atoms to form MgP6 octahedra that share corners with twelve equivalent BeP4 tetrahedra, edges with six equivalent MgP6 octahedra, and edges with six equivalent BeP4 tetrahedra. All Mg–P bond lengths are 2.68 Å. Be2+ is bonded to four equivalent P3- atoms to form BeP4 tetrahedra that share corners with six equivalent MgP6 octahedra, corners with six equivalent BeP4 tetrahedra, edges with three equivalent MgP6 octahedra, and edges with three equivalent BeP4 tetrahedra. The corner-sharing octahedra tilt angles range from 21–52°. There are three shorter (2.21 Å) and one longer (2.23 Å) Be–P bond lengths. P3- is bonded in a 7-coordinate geometry to three equivalent Mg2+ and four equivalent Be2+ atoms.

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Materials Data on Mg(ScSe2)2 by Materials Project

Mg(ScSe2)2 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Mg2+ is bonded in a 4-coordinate geometry to eight equivalent Se2- atoms. There are four shorter (2.67 Å) and four longer (3.27 Å) Mg–Se bond lengths. Sc3+ is bonded in a 8-coordinate geometry to eight equivalent Se2- atoms. There are a spread of Sc–Se bond distances ranging from 2.70–3.22 Å. Se2- is bonded in a 6-coordinate geometry to two equivalent Mg2+ and four equivalent Sc3+ atoms.

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Materials Data on Mg(InTe2)2 by Materials Project

Mg(InTe2)2 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Mg2+ is bonded to four equivalent Te2- atoms to form MgTe4 tetrahedra that share corners with eight InTe4 tetrahedra. All Mg–Te bond lengths are 2.84 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four equivalent Te2- atoms to form InTe4 tetrahedra that share corners with four equivalent MgTe4 tetrahedra and corners with four equivalent InTe4 tetrahedra. All In–Te bond lengths are 2.86 Å. In the second In3+ site, In3+ is bonded to four equivalent Te2- atoms to form InTe4 tetrahedra that share corners with four equivalent MgTe4 tetrahedra and corners with four equivalent InTe4 tetrahedra. All In–Te bond lengths are 2.85 Å. Te2- is bonded in a distorted trigonal non-coplanar geometry to one Mg2+ and two In3+ atoms.

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Materials Data on Mg(InSe2)2 by Materials Project

Mg(InSe2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg2+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Mg–Se bond distances ranging from 2.74–3.25 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing InSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–62°. There are a spread of In–Se bond distances ranging from 2.71–2.92 Å. In the second In3+ site, In3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing InSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–62°. There are a spread of In–Se bond distances ranging from 2.76–2.86 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Mg2+ and two equivalent In3+ atoms to form a mixture of edge and corner-sharing SeMg3In2 square pyramids. In the second Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four In3+ atoms. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Mg2+ and three In3+ atoms. In the fourth Se2- site, Se2- is bonded to two equivalent Mg2+ and three In3+ atoms to form SeMg2In3 square pyramids that share corners with two equivalent SeMg3In2 square pyramids and edges with five SeMg2In3 square pyramids.

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Materials Data on Mg(BH4)2 by Materials Project

Mg(BH4)2 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Mg2+ is bonded to eight H+0.50+ atoms to form distorted MgH8 hexagonal bipyramids that share edges with four equivalent BH4 tetrahedra. There are four shorter (2.05 Å) and four longer (2.08 Å) Mg–H bond lengths. B3- is bonded to four H+0.50+ atoms to form BH4 tetrahedra that share edges with two equivalent MgH8 hexagonal bipyramids. There is two shorter (1.22 Å) and two longer (1.23 Å) B–H bond length. There are two inequivalent H+0.50+ sites. In the first H+0.50+ site, H+0.50+ is bonded in an L-shaped geometry to one Mg2+ and one B3- atom. In the second H+0.50+ site, H+0.50+ is bonded in an L-shaped geometry to one Mg2+ and one B3- atom.

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Materials Data on Mg(CuN)3 by Materials Project

Mg(CuN)3 crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mg2+ is bonded to six equivalent N3- atoms to form corner-sharing MgN6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Mg–N bond lengths are 2.07 Å. Cu+2.33+ is bonded in a square co-planar geometry to four equivalent N3- atoms. All Cu–N bond lengths are 2.07 Å. N3- is bonded to two equivalent Mg2+ and four equivalent Cu+2.33+ atoms to form a mixture of corner and edge-sharing NMg2Cu4 octahedra. The corner-sharing octahedral tilt angles are 0°.

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