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DOE OSTI2020

Materials Data on Mg(CrN)2 by Materials Project

Mg(CrN)2 crystallizes in the tetragonal P-4m2 space group. The structure is two-dimensional and consists of one Mg(CrN)2 sheet oriented in the (0, 0, 1) direction. Mg2+ is bonded to four equivalent N3- atoms to form corner-sharing MgN4 tetrahedra. All Mg–N bond lengths are 2.24 Å. Cr2+ is bonded in a linear geometry to two equivalent N3- atoms. Both Cr–N bond lengths are 1.85 Å. N3- is bonded in a see-saw-like geometry to two equivalent Mg2+ and two equivalent Cr2+ atoms.

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Materials Data on Mg(MnN)2 by Materials Project

Mg(MnN)2 crystallizes in the orthorhombic Pmm2 space group. The structure is two-dimensional and consists of one Mg(MnN)2 sheet oriented in the (0, 0, 1) direction. Mg2+ is bonded to four N3- atoms to form corner-sharing MgN4 tetrahedra. There are two shorter (2.21 Å) and two longer (2.22 Å) Mg–N bond lengths. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a linear geometry to two equivalent N3- atoms. Both Mn–N bond lengths are 1.81 Å. In the second Mn2+ site, Mn2+ is bonded in a linear geometry to two equivalent N3- atoms. Both Mn–N bond lengths are 1.80 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a see-saw-like geometry to two equivalent Mg2+ and two equivalent Mn2+ atoms. In the second N3- site, N3- is bonded in a see-saw-like geometry to two equivalent Mg2+ and two equivalent Mn2+ atoms.

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Materials Data on Mg(VN)2 by Materials Project

Mg(VN)2 crystallizes in the tetragonal P-4m2 space group. The structure is two-dimensional and consists of one Mg(VN)2 sheet oriented in the (0, 0, 1) direction. Mg2+ is bonded to four equivalent N3- atoms to form corner-sharing MgN4 tetrahedra. All Mg–N bond lengths are 2.07 Å. V2+ is bonded in a bent 120 degrees geometry to two equivalent N3- atoms. Both V–N bond lengths are 1.84 Å. N3- is bonded to two equivalent Mg2+ and two equivalent V2+ atoms to form corner-sharing NMg2V2 tetrahedra.

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Materials Data on Mg(FeN)2 by Materials Project

Mg(FeN)2 crystallizes in the orthorhombic Pmm2 space group. The structure is two-dimensional and consists of one Mg(FeN)2 sheet oriented in the (0, 0, 1) direction. Mg2+ is bonded to four N3- atoms to form corner-sharing MgN4 tetrahedra. There are two shorter (2.18 Å) and two longer (2.19 Å) Mg–N bond lengths. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded in a linear geometry to two equivalent N3- atoms. Both Fe–N bond lengths are 1.76 Å. In the second Fe2+ site, Fe2+ is bonded in a linear geometry to two equivalent N3- atoms. Both Fe–N bond lengths are 1.77 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a see-saw-like geometry to two equivalent Mg2+ and two equivalent Fe2+ atoms. In the second N3- site, N3- is bonded in a see-saw-like geometry to two equivalent Mg2+ and two equivalent Fe2+ atoms.

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Materials Data on Mg(SnN)2 by Materials Project

Mg(SnN)2 crystallizes in the tetragonal P-4m2 space group. The structure is two-dimensional and consists of one Mg(SnN)2 sheet oriented in the (0, 0, 1) direction. Mg2+ is bonded to four equivalent N3- atoms to form corner-sharing MgN4 tetrahedra. All Mg–N bond lengths are 2.09 Å. Sn2+ is bonded in a water-like geometry to two equivalent N3- atoms. Both Sn–N bond lengths are 2.11 Å. N3- is bonded to two equivalent Mg2+ and two equivalent Sn2+ atoms to form corner-sharing NMg2Sn2 tetrahedra.

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Materials Data on Mg(TiN)2 by Materials Project

Mg(TiN)2 crystallizes in the tetragonal P-4m2 space group. The structure is two-dimensional and consists of one Mg(TiN)2 sheet oriented in the (0, 0, 1) direction. Mg2+ is bonded to four equivalent N3- atoms to form corner-sharing MgN4 tetrahedra. All Mg–N bond lengths are 2.08 Å. Ti2+ is bonded in a water-like geometry to two equivalent N3- atoms. Both Ti–N bond lengths are 1.90 Å. N3- is bonded to two equivalent Mg2+ and two equivalent Ti2+ atoms to form corner-sharing NMg2Ti2 tetrahedra.

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Materials Data on Mg(CoN)2 by Materials Project

Mg(CoN)2 crystallizes in the tetragonal P-4m2 space group. The structure is two-dimensional and consists of one Mg(CoN)2 sheet oriented in the (0, 0, 1) direction. Mg2+ is bonded to four equivalent N3- atoms to form corner-sharing MgN4 tetrahedra. All Mg–N bond lengths are 2.18 Å. Co2+ is bonded in a linear geometry to two equivalent N3- atoms. Both Co–N bond lengths are 1.73 Å. N3- is bonded in a see-saw-like geometry to two equivalent Mg2+ and two equivalent Co2+ atoms.

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Materials Data on Mg(WN)2 by Materials Project

Mg(WN)2 crystallizes in the tetragonal P-4m2 space group. The structure is two-dimensional and consists of one Mg(WN)2 sheet oriented in the (0, 0, 1) direction. Mg2+ is bonded to four equivalent N3- atoms to form corner-sharing MgN4 tetrahedra. All Mg–N bond lengths are 2.11 Å. W2+ is bonded in a bent 120 degrees geometry to two equivalent N3- atoms. Both W–N bond lengths are 1.92 Å. N3- is bonded to two equivalent Mg2+ and two equivalent W2+ atoms to form corner-sharing NMg2W2 tetrahedra.

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Materials Data on Mg(WO2)2 by Materials Project

Mg(WO2)2 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 6-coordinate geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.07–2.20 Å. In the second Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.07–2.20 Å. There are two inequivalent W3+ sites. In the first W3+ site, W3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–48°. There are a spread of W–O bond distances ranging from 2.13–2.23 Å. In the second W3+ site, W3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–48°. There are a spread of W–O bond distances ranging from 2.13–2.23 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Mg2+ and three equivalent W3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four W3+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Mg2+ and three equivalent W3+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Mg2+ and two equivalent W3+ atoms to form distorted corner-sharing OMg2W2 tetrahedra. In the fifth O2- site, O2- is bonded to two equivalent Mg2+ and two equivalent W3+ atoms to form distorted corner-sharing OMg2W2 tetrahedra.

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Materials Data on Mg(BH4)2 by Materials Project

Mg(BH4)2 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, 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 (2.03 Å) and four longer (2.08 Å) Mg–H bond lengths. In the second Mg2+ site, Mg2+ is bonded in a body-centered cubic geometry to eight equivalent H+0.50+ atoms. All Mg–H bond lengths are 2.08 Å. B3- is bonded to four H+0.50+ atoms to form BH4 tetrahedra that share an edgeedge with one MgH8 hexagonal bipyramid. There is three shorter (1.22 Å) and one longer (1.23 Å) B–H bond length. There are three 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. In the third 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(InSe2)2 by Materials Project

Mg(InSe2)2 crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three Mg(InSe2)2 sheets oriented in the (0, 0, 1) direction. Mg2+ is bonded to six Se2- atoms to form MgSe6 octahedra that share corners with six InSe4 tetrahedra and edges with six equivalent MgSe6 octahedra. There are three shorter (2.74 Å) and three longer (2.75 Å) Mg–Se bond lengths. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with three equivalent MgSe6 octahedra and corners with six equivalent InSe4 tetrahedra. The corner-sharing octahedral tilt angles are 61°. There are one shorter (2.54 Å) and three longer (2.69 Å) In–Se bond lengths. In the second In3+ site, In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with three equivalent MgSe6 octahedra and corners with six equivalent InSe4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. There are one shorter (2.54 Å) and three longer (2.69 Å) In–Se bond lengths. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent In3+ atoms. In the second Se2- site, Se2- is bonded to three equivalent Mg2+ and one In3+ atom to form a mixture of distorted corner and edge-sharing SeMg3In tetrahedra. In the third Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent In3+ atoms. In the fourth Se2- site, Se2- is bonded to three equivalent Mg2+ and one In3+ atom to form a mixture of distorted corner and edge-sharing SeMg3In tetrahedra.

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Materials Data on Mg(BH4)2 by Materials Project

Mg(BH4)2 crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one Mg(BH4)2 sheet oriented in the (0, 0, 1) direction. Mg2+ is bonded in a 6-coordinate geometry to six equivalent H+0.50+ atoms. All Mg–H bond lengths are 2.06 Å. B3- is bonded in a tetrahedral geometry to four H+0.50+ atoms. All B–H bond lengths are 1.22 Å. There are two inequivalent H+0.50+ sites. In the first H+0.50+ site, H+0.50+ is bonded in a distorted water-like geometry to one Mg2+ and one B3- atom. In the second H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one B3- atom.

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Materials Data on Mg(BH4)2 by Materials Project

Mg(BH4)2 crystallizes in the tetragonal P-4 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 H+0.50+ atoms. There are four shorter (2.06 Å) and four longer (2.12 Å) Mg–H bond lengths. In the second Mg2+ site, Mg2+ is bonded in a 8-coordinate geometry to eight H+0.50+ atoms. There are four shorter (2.07 Å) and four longer (2.12 Å) Mg–H bond lengths. B3- is bonded in a tetrahedral geometry to four H+0.50+ atoms. All B–H bond lengths are 1.22 Å. There are four inequivalent H+0.50+ sites. In the first H+0.50+ site, H+0.50+ is bonded in a distorted 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. In the third H+0.50+ site, H+0.50+ is bonded in a distorted L-shaped geometry to one Mg2+ and one B3- atom. In the fourth 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(InSe2)2 by Materials Project

Mg(InSe2)2 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six Se2- atoms to form MgSe6 octahedra that share a cornercorner with one InSe6 octahedra, corners with two equivalent MgSe6 octahedra, corners with two InSe5 square pyramids, an edgeedge with one MgSe6 octahedra, edges with four InSe6 octahedra, and edges with two InSe5 square pyramids. The corner-sharing octahedra tilt angles range from 2–55°. There are a spread of Mg–Se bond distances ranging from 2.64–2.98 Å. In the second Mg2+ site, Mg2+ is bonded to six Se2- atoms to form MgSe6 octahedra that share a cornercorner with one InSe6 octahedra, corners with two equivalent MgSe6 octahedra, corners with two equivalent InSe5 square pyramids, an edgeedge with one MgSe6 octahedra, edges with four InSe6 octahedra, and edges with three InSe5 square pyramids. The corner-sharing octahedra tilt angles range from 2–59°. There are a spread of Mg–Se bond distances ranging from 2.65–3.08 Å. There are four inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six Se2- atoms to form distorted InSe6 octahedra that share a cornercorner with one MgSe6 octahedra, corners with two equivalent InSe6 octahedra, corners with two InSe5 square pyramids, an edgeedge with one InSe6 octahedra, edges with four MgSe6 octahedra, and edges with two InSe5 square pyramids. The corner-sharing octahedra tilt angles range from 6–59°. There are a spread of In–Se bond distances ranging from 2.62–3.18 Å. In the second In3+ site, In3+ is bonded to six Se2- atoms to form InSe6 octahedra that share a cornercorner with one MgSe6 octahedra, corners with two equivalent InSe6 octahedra, corners with two equivalent InSe5 square pyramids, an edgeedge with one InSe6 octahedra, edges with four MgSe6 octahedra, and edges with three InSe5 square pyramids. The corner-sharing octahedra tilt angles range from 6–55°. There are a spread of In–Se bond distances ranging from 2.68–3.13 Å. In the third In3+ site, In3+ is bonded to five Se2- atoms to form InSe5 square pyramids that share a cornercorner with one InSe6 octahedra, corners with three MgSe6 octahedra, edges with two MgSe6 octahedra, edges with three InSe6 octahedra, and edges with two equivalent InSe5 square pyramids. The corner-sharing octahedra tilt angles range from 4–52°. There are a spread of In–Se bond distances ranging from 2.66–2.80 Å. In the fourth In3+ site, In3+ is bonded to five Se2- atoms to form InSe5 square pyramids that share a cornercorner with one MgSe6 octahedra, corners with three InSe6 octahedra, edges with two InSe6 octahedra, edges with three MgSe6 octahedra, and edges with two equivalent InSe5 square pyramids. The corner-sharing octahedra tilt angles range from 2–58°. There are a spread of In–Se bond distances ranging from 2.72–2.84 Å. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two Mg2+ and three In3+ atoms to form a mixture of distorted edge and corner-sharing SeMg2In3 square pyramids. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to two Mg2+ and one In3+ atom. In the third Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three In3+ atoms. In the fourth Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three In3+ atoms. In the fifth Se2- site, Se2- is bonded to two Mg2+ and three In3+ atoms to form a mixture of distorted edge and corner-sharing SeMg2In3 square pyramids. In the sixth Se2- site, Se2- is bonded to two Mg2+ and three In3+ atoms to form SeMg2In3 square pyramids that share corners with two equivalent SeMgIn4 square pyramids and edges with five SeMg2In3 square pyramids. In the seventh Se2- site, Se2- is bonded to one Mg2+ and four In3+ atoms to form a mixture of edge and corner-sharing SeMgIn4 square pyramids. In the eighth Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to one Mg2+ and two In3+ atoms.

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Materials Data on Mg(BrO3)2 by Materials Project

Mg(O3Br)2 crystallizes in the monoclinic C2/m space group. The structure is one-dimensional and consists of two Mg(O3Br)2 ribbons oriented in the (0, 0, 1) direction. Mg2+ is bonded in an octahedral geometry to six O2- atoms. There are two shorter (1.99 Å) and four longer (2.18 Å) Mg–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Mg2+ and one O2- atom. The O–O bond length is 1.29 Å. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mg2+ and one Br5+ atom. The O–Br bond length is 1.76 Å. Br5+ is bonded in a single-bond geometry to one O2- atom.

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Materials Data on Mg(BH4)2 by Materials Project

Mg(BH4)2 crystallizes in the orthorhombic F222 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to eight H+0.50+ atoms to form MgH8 hexagonal bipyramids that share edges with four equivalent BH4 tetrahedra. There are four shorter (2.04 Å) and four longer (2.09 Å) Mg–H bond lengths. In the second Mg2+ site, Mg2+ is bonded in a body-centered cubic geometry to eight H+0.50+ atoms. There are four shorter (2.07 Å) and four longer (2.09 Å) Mg–H bond lengths. B3- is bonded to four H+0.50+ atoms to form BH4 tetrahedra that share an edgeedge with one MgH8 hexagonal bipyramid. There is one shorter (1.22 Å) and three longer (1.23 Å) B–H bond length. There are four 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. In the third H+0.50+ site, H+0.50+ is bonded in an L-shaped geometry to one Mg2+ and one B3- atom. In the fourth 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(BH4)2 by Materials Project

Mg(BH4)2 crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional and consists of two Mg(BH4)2 frameworks. Mg2+ is bonded to eight H+0.50+ atoms to form MgH8 hexagonal bipyramids that share edges with four equivalent BH4 tetrahedra. There are four shorter (2.08 Å) and four longer (2.12 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(BrO3)2 by Materials Project

Mg(O3Br)2 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Mg(O3Br)2 sheet oriented in the (0, 0, 1) direction. Mg2+ is bonded in an octahedral geometry to six O2- atoms. There are two shorter (2.05 Å) and four longer (2.15 Å) Mg–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mg2+ and one Br5+ atom. The O–Br bond length is 1.68 Å. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mg2+ and one Br5+ atom. The O–Br bond length is 1.67 Å. Br5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms.

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