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DOE OSTI2020

Materials Data on W2CO by Materials Project

W2CO is Tungsten Carbide-derived structured and crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are two inequivalent W3+ sites. In the first W3+ site, W3+ is bonded in a 6-coordinate geometry to four equivalent C4- and two equivalent O2- atoms. All W–C bond lengths are 2.27 Å. Both W–O bond lengths are 2.34 Å. In the second W3+ site, W3+ is bonded to two equivalent C4- and four equivalent O2- atoms to form a mixture of distorted corner, edge, and face-sharing WC2O4 pentagonal pyramids. Both W–C bond lengths are 2.23 Å. All W–O bond lengths are 2.33 Å. C4- is bonded to six W3+ atoms to form distorted CW6 pentagonal pyramids that share corners with four equivalent CW6 pentagonal pyramids, corners with eight equivalent OW6 pentagonal pyramids, edges with two equivalent CW6 pentagonal pyramids, edges with four equivalent OW6 pentagonal pyramids, and faces with two equivalent CW6 pentagonal pyramids. O2- is bonded to six W3+ atoms to form distorted OW6 pentagonal pyramids that share corners with four equivalent OW6 pentagonal pyramids, corners with eight equivalent CW6 pentagonal pyramids, edges with two equivalent OW6 pentagonal pyramids, edges with four equivalent CW6 pentagonal pyramids, and faces with two equivalent OW6 pentagonal pyramids.

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Materials Data on AuNCl4 by Materials Project

(AuCl4)2N2 is Tungsten Carbide-like structured and crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four ammonia molecules and four AuCl4 clusters. In each AuCl4 cluster, Au1- is bonded in a square co-planar geometry to four Cl1- atoms. All Au–Cl bond lengths are 2.30 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Au1- atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Au1- atom.

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Materials Data on Fe2(SO7)3 by Materials Project

FeO6(Fe(SO5)2)3(O2)3 is Tungsten Carbide-like structured and crystallizes in the trigonal P-31c space group. The structure is zero-dimensional and consists of two chebi:30649 molecules, six molecular oxygen molecules, and two Fe(SO5)2 clusters. In each Fe(SO5)2 cluster, there are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six equivalent O atoms to form FeO6 octahedra that share corners with six equivalent SO4 tetrahedra. All Fe–O bond lengths are 2.02 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with three equivalent SO4 tetrahedra. There is three shorter (1.78 Å) and three longer (1.94 Å) Fe–O bond length. S is bonded to four O atoms to form SO4 tetrahedra that share corners with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 42–46°. There are a spread of S–O bond distances ranging from 1.46–1.53 Å. There are five inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Fe atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Fe and one S atom. In the third O site, O is bonded in a single-bond geometry to one S atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one S atom. In the fifth O site, O is bonded in a single-bond geometry to one S atom.

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Materials Data on AlWC2 by Materials Project

WAlC2 is Tungsten Carbide-derived structured and crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. W5+ is bonded to six C4- atoms to form distorted WC6 pentagonal pyramids that share corners with four equivalent WC6 pentagonal pyramids, corners with eight equivalent AlC6 pentagonal pyramids, edges with two equivalent WC6 pentagonal pyramids, edges with four equivalent AlC6 pentagonal pyramids, and faces with two equivalent WC6 pentagonal pyramids. There are two shorter (2.14 Å) and four longer (2.18 Å) W–C bond lengths. Al3+ is bonded to six C4- atoms to form distorted AlC6 pentagonal pyramids that share corners with four equivalent AlC6 pentagonal pyramids, corners with eight equivalent WC6 pentagonal pyramids, edges with two equivalent AlC6 pentagonal pyramids, edges with four equivalent WC6 pentagonal pyramids, and faces with two equivalent AlC6 pentagonal pyramids. There are four shorter (2.19 Å) and two longer (2.36 Å) Al–C bond lengths. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded in a 6-coordinate geometry to two equivalent W5+ and four equivalent Al3+ atoms. In the second C4- site, C4- is bonded to four equivalent W5+ and two equivalent Al3+ atoms to form a mixture of distorted edge, face, and corner-sharing CAl2W4 pentagonal pyramids.

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Materials Data on MoN by Materials Project

MoN is Tungsten Carbide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mo3+ is bonded to six equivalent N3- atoms to form a mixture of edge, face, and corner-sharing MoN6 octahedra. The corner-sharing octahedral tilt angles are 45°. All Mo–N bond lengths are 2.19 Å. N3- is bonded to six equivalent Mo3+ atoms to form a mixture of distorted edge and corner-sharing NMo6 pentagonal pyramids.

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Materials Data on MgSb by Materials Project

MgSb is Tungsten Carbide-like structured and crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Mg2+ is bonded to six equivalent Sb2- atoms to form a mixture of distorted edge and corner-sharing MgSb6 octahedra. The corner-sharing octahedra tilt angles range from 0–44°. There are a spread of Mg–Sb bond distances ranging from 3.00–3.04 Å. Sb2- is bonded to six equivalent Mg2+ atoms to form a mixture of distorted edge and corner-sharing SbMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–44°.

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Materials Data on BaZrP2 by Materials Project

BaZrP2 is Tungsten Carbide-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ba2+ is bonded to six equivalent P3- atoms to form distorted edge-sharing BaP6 octahedra. All Ba–P bond lengths are 3.25 Å. Zr4+ is bonded in a 6-coordinate geometry to six equivalent P3- atoms. All Zr–P bond lengths are 2.74 Å. P3- is bonded in a 6-coordinate geometry to three equivalent Ba2+ and three equivalent Zr4+ atoms.

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Materials Data on AlW3C4 by Materials Project

W3AlC4 is Tungsten Carbide-derived structured and crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are three inequivalent W+4.33+ sites. In the first W+4.33+ site, W+4.33+ is bonded to six C4- atoms to form distorted WC6 pentagonal pyramids that share corners with four equivalent AlC6 pentagonal pyramids, corners with eight WC6 pentagonal pyramids, edges with two equivalent AlC6 pentagonal pyramids, edges with four WC6 pentagonal pyramids, and faces with two equivalent WC6 pentagonal pyramids. There are four shorter (2.19 Å) and two longer (2.20 Å) W–C bond lengths. In the second W+4.33+ site, W+4.33+ is bonded to six C4- atoms to form a mixture of distorted corner, edge, and face-sharing WC6 pentagonal pyramids. There are two shorter (2.20 Å) and four longer (2.21 Å) W–C bond lengths. In the third W+4.33+ site, W+4.33+ is bonded to six C4- atoms to form distorted WC6 pentagonal pyramids that share corners with four equivalent AlC6 pentagonal pyramids, corners with eight WC6 pentagonal pyramids, edges with two equivalent AlC6 pentagonal pyramids, edges with four WC6 pentagonal pyramids, and faces with two equivalent WC6 pentagonal pyramids. There are two shorter (2.15 Å) and four longer (2.21 Å) W–C bond lengths. Al3+ is bonded to six C4- atoms to form distorted AlC6 pentagonal pyramids that share corners with four equivalent AlC6 pentagonal pyramids, corners with eight WC6 pentagonal pyramids, edges with two equivalent AlC6 pentagonal pyramids, edges with four WC6 pentagonal pyramids, and faces with two equivalent AlC6 pentagonal pyramids. There are four shorter (2.19 Å) and two longer (2.36 Å) Al–C bond lengths. There are four inequivalent C4- sites. In the first C4- site, C4- is bonded to six W+4.33+ atoms to form a mixture of distorted corner, edge, and face-sharing CW6 pentagonal pyramids. In the second C4- site, C4- is bonded to six W+4.33+ atoms to form a mixture of distorted corner, edge, and face-sharing CW6 pentagonal pyramids. In the third C4- site, C4- is bonded in a 6-coordinate geometry to two equivalent W+4.33+ and four equivalent Al3+ atoms. In the fourth C4- site, C4- is bonded to four equivalent W+4.33+ and two equivalent Al3+ atoms to form distorted CAl2W4 pentagonal pyramids that share corners with eight CW6 pentagonal pyramids, edges with four CW6 pentagonal pyramids, and faces with two equivalent CAl2W4 pentagonal pyramids.

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Materials Data on MgBi by Materials Project

MgBi is Tungsten Carbide-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Mg is bonded to six equivalent Bi atoms to form a mixture of distorted corner and edge-sharing MgBi6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Mg–Bi bond lengths are 3.10 Å. Bi is bonded to six equivalent Mg atoms to form a mixture of distorted corner and edge-sharing BiMg6 octahedra. The corner-sharing octahedral tilt angles are 0°.

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Materials Data on W4C3O by Materials Project

W4C3O is Tungsten Carbide-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are two inequivalent W+3.50+ sites. In the first W+3.50+ site, W+3.50+ is bonded to three equivalent C4- and three equivalent O2- atoms to form a mixture of distorted edge, face, and corner-sharing WC3O3 pentagonal pyramids. All W–C bond lengths are 2.19 Å. All W–O bond lengths are 2.38 Å. In the second W+3.50+ site, W+3.50+ is bonded to six C4- atoms to form distorted WC6 pentagonal pyramids that share corners with twelve WC3O3 pentagonal pyramids, edges with six equivalent WC6 pentagonal pyramids, and faces with two WC3O3 pentagonal pyramids. There are three shorter (2.23 Å) and three longer (2.25 Å) W–C bond lengths. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to six W+3.50+ atoms to form a mixture of distorted edge, face, and corner-sharing CW6 pentagonal pyramids. In the second C4- site, C4- is bonded to six equivalent W+3.50+ atoms to form a mixture of distorted edge, face, and corner-sharing CW6 pentagonal pyramids. O2- is bonded in a 6-coordinate geometry to six equivalent W+3.50+ atoms.

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Materials Data on MoN by Materials Project

MoN is Tungsten Carbide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Mo3+ sites. In the first Mo3+ site, Mo3+ is bonded to six equivalent N3- atoms to form a mixture of distorted corner, edge, and face-sharing MoN6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 44°. All Mo–N bond lengths are 2.16 Å. In the second Mo3+ site, Mo3+ is bonded to six equivalent N3- atoms to form a mixture of corner, edge, and face-sharing MoN6 octahedra. All Mo–N bond lengths are 2.22 Å. N3- is bonded to six Mo3+ atoms to form a mixture of distorted corner, edge, and face-sharing NMo6 pentagonal pyramids.

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Materials Data on Al3WC4 by Materials Project

WAl3C4 is Tungsten Carbide-derived structured and crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. W6+ is bonded to six C+3.75- atoms to form distorted WC6 pentagonal pyramids that share corners with four equivalent WC6 pentagonal pyramids, corners with eight AlC6 pentagonal pyramids, edges with two equivalent WC6 pentagonal pyramids, edges with four AlC6 pentagonal pyramids, and faces with two equivalent WC6 pentagonal pyramids. There are two shorter (2.10 Å) and four longer (2.18 Å) W–C bond lengths. There are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six C+3.75- atoms to form distorted AlC6 pentagonal pyramids that share corners with four equivalent WC6 pentagonal pyramids, corners with eight AlC6 pentagonal pyramids, edges with two equivalent WC6 pentagonal pyramids, edges with four AlC6 pentagonal pyramids, and faces with two equivalent AlC6 pentagonal pyramids. All Al–C bond lengths are 2.20 Å. In the second Al3+ site, Al3+ is bonded to six C+3.75- atoms to form a mixture of distorted corner, edge, and face-sharing AlC6 pentagonal pyramids. There are four shorter (2.20 Å) and two longer (2.21 Å) Al–C bond lengths. In the third Al3+ site, Al3+ is bonded to six C+3.75- atoms to form distorted AlC6 pentagonal pyramids that share corners with four equivalent WC6 pentagonal pyramids, corners with eight AlC6 pentagonal pyramids, edges with two equivalent WC6 pentagonal pyramids, edges with four AlC6 pentagonal pyramids, and faces with two equivalent AlC6 pentagonal pyramids. There are four shorter (2.18 Å) and two longer (2.30 Å) Al–C bond lengths. There are four inequivalent C+3.75- sites. In the first C+3.75- site, C+3.75- is bonded to two equivalent W6+ and four equivalent Al3+ atoms to form a mixture of distorted corner, edge, and face-sharing CAl4W2 pentagonal pyramids. In the second C+3.75- site, C+3.75- is bonded to six Al3+ atoms to form distorted CAl6 pentagonal pyramids that share corners with twelve CAl4W2 pentagonal pyramids, edges with six CAl4W2 pentagonal pyramids, and faces with two equivalent CAl6 pentagonal pyramids. In the third C+3.75- site, C+3.75- is bonded to six Al3+ atoms to form a mixture of distorted corner, edge, and face-sharing CAl6 pentagonal pyramids. In the fourth C+3.75- site, C+3.75- is bonded in a 6-coordinate geometry to four equivalent W6+ and two equivalent Al3+ atoms.

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Materials Data on UF by Materials Project

U1F is Tungsten Carbide-like structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. U is bonded in a 6-coordinate geometry to six equivalent F atoms. All U–F bond lengths are 2.67 Å. F is bonded in a 6-coordinate geometry to six equivalent U atoms.

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Materials Data on TiP2W by Materials Project

TiWP2 is Tungsten Carbide-derived structured and crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Ti4+ is bonded to six P3- atoms to form distorted TiP6 pentagonal pyramids that share corners with four equivalent TiP6 pentagonal pyramids, corners with eight equivalent WP6 pentagonal pyramids, edges with two equivalent TiP6 pentagonal pyramids, edges with four equivalent WP6 pentagonal pyramids, and faces with two equivalent TiP6 pentagonal pyramids. There are four shorter (2.47 Å) and two longer (2.49 Å) Ti–P bond lengths. W2+ is bonded to six P3- atoms to form distorted WP6 pentagonal pyramids that share corners with four equivalent WP6 pentagonal pyramids, corners with eight equivalent TiP6 pentagonal pyramids, edges with two equivalent WP6 pentagonal pyramids, edges with four equivalent TiP6 pentagonal pyramids, and faces with two equivalent WP6 pentagonal pyramids. There are two shorter (2.45 Å) and four longer (2.50 Å) W–P bond lengths. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded to two equivalent Ti4+ and four equivalent W2+ atoms to form a mixture of distorted edge, corner, and face-sharing PTi2W4 pentagonal pyramids. In the second P3- site, P3- is bonded to four equivalent Ti4+ and two equivalent W2+ atoms to form distorted PTi4W2 pentagonal pyramids that share corners with twelve PTi2W4 pentagonal pyramids, edges with six PTi2W4 pentagonal pyramids, and faces with two equivalent PTi4W2 pentagonal pyramids.

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Materials Data on SrMg2 by Materials Project

Mg2Sr is Tungsten Carbide-like structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Sr is bonded in a 12-coordinate geometry to six Mg atoms. There are three shorter (3.59 Å) and three longer (3.62 Å) Sr–Mg bond lengths. There are three inequivalent Mg sites. In the first Mg site, Mg is bonded to six equivalent Mg atoms to form distorted edge-sharing MgMg6 pentagonal pyramids. All Mg–Mg bond lengths are 3.07 Å. In the second Mg site, Mg is bonded to three equivalent Sr and three equivalent Mg atoms to form a mixture of distorted face, edge, and corner-sharing MgSr3Mg3 pentagonal pyramids. In the third Mg site, Mg is bonded in a 6-coordinate geometry to six equivalent Sr atoms.

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Materials Data on Mo2CN by Materials Project

Mo2N(C) is Tungsten Carbide-derived structured and crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are two inequivalent Mo+3.50+ sites. In the first Mo+3.50+ site, Mo+3.50+ is bonded to four equivalent C4- and two equivalent N3- atoms to form a mixture of distorted edge, face, and corner-sharing MoC4N2 pentagonal pyramids. All Mo–C bond lengths are 2.20 Å. Both Mo–N bond lengths are 2.20 Å. In the second Mo+3.50+ site, Mo+3.50+ is bonded to two equivalent C4- and four equivalent N3- atoms to form distorted MoC2N4 pentagonal pyramids that share corners with twelve MoC4N2 pentagonal pyramids, edges with six MoC4N2 pentagonal pyramids, and faces with two equivalent MoC2N4 pentagonal pyramids. Both Mo–C bond lengths are 2.19 Å. All Mo–N bond lengths are 2.20 Å. C4- is bonded to six Mo+3.50+ atoms to form distorted CMo6 pentagonal pyramids that share corners with four equivalent CMo6 pentagonal pyramids, corners with eight equivalent NMo6 pentagonal pyramids, edges with two equivalent CMo6 pentagonal pyramids, edges with four equivalent NMo6 pentagonal pyramids, and faces with two equivalent CMo6 pentagonal pyramids. N3- is bonded to six Mo+3.50+ atoms to form distorted NMo6 pentagonal pyramids that share corners with four equivalent NMo6 pentagonal pyramids, corners with eight equivalent CMo6 pentagonal pyramids, edges with two equivalent NMo6 pentagonal pyramids, edges with four equivalent CMo6 pentagonal pyramids, and faces with two equivalent NMo6 pentagonal pyramids.

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Materials Data on MgSi2 by Materials Project

MgSi2 is Tungsten Carbide-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to six Si atoms to form MgSi6 octahedra that share corners with six SiMg3Si3 octahedra, edges with six MgSi6 octahedra, and edges with six SiMg3Si3 octahedra. The corner-sharing octahedral tilt angles are 17°. There are a spread of Mg–Si bond distances ranging from 2.87–2.89 Å. In the second Mg site, Mg is bonded to six Si atoms to form MgSi6 octahedra that share corners with six SiMg3Si3 octahedra, edges with six MgSi6 octahedra, and edges with six SiMg3Si3 octahedra. The corner-sharing octahedral tilt angles are 17°. There are four shorter (2.88 Å) and two longer (2.89 Å) Mg–Si bond lengths. In the third Mg site, Mg is bonded to six Si atoms to form MgSi6 octahedra that share corners with six SiMg3Si3 octahedra, edges with six MgSi6 octahedra, and edges with six SiMg3Si3 octahedra. The corner-sharing octahedra tilt angles range from 16–17°. There are a spread of Mg–Si bond distances ranging from 2.87–2.89 Å. There are four inequivalent Si sites. In the first Si site, Si is bonded to three Mg and three Si atoms to form distorted SiMg3Si3 octahedra that share corners with three MgSi6 octahedra, corners with three SiMg3Si3 octahedra, edges with three MgSi6 octahedra, and edges with nine SiMg3Si3 octahedra. The corner-sharing octahedra tilt angles range from 0–17°. All Si–Si bond lengths are 2.37 Å. In the second Si site, Si is bonded to three Mg and three Si atoms to form distorted SiMg3Si3 octahedra that share corners with three equivalent MgSi6 octahedra, corners with three SiMg3Si3 octahedra, edges with three MgSi6 octahedra, and edges with nine SiMg3Si3 octahedra. The corner-sharing octahedra tilt angles range from 0–17°. Both Si–Si bond lengths are 2.37 Å. In the third Si site, Si is bonded to three Mg and three Si atoms to form distorted SiMg3Si3 octahedra that share corners with three MgSi6 octahedra, corners with three SiMg3Si3 octahedra, edges with three MgSi6 octahedra, and edges with nine SiMg3Si3 octahedra. The corner-sharing octahedra tilt angles range from 0–17°. There are one shorter (2.36 Å) and two longer (2.37 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded to three Mg and three Si atoms to form distorted SiMg3Si3 octahedra that share corners with three equivalent MgSi6 octahedra, corners with three SiMg3Si3 octahedra, edges with three MgSi6 octahedra, and edges with nine SiMg3Si3 octahedra. The corner-sharing octahedra tilt angles range from 0–17°.

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Materials Data on Na2O2 by Materials Project

Na2O2 is Tungsten Carbide-like structured and crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. Na is bonded to six equivalent O atoms to form a mixture of distorted edge, corner, and face-sharing NaO6 octahedra. The corner-sharing octahedra tilt angles range from 31–52°. There are a spread of Na–O bond distances ranging from 2.40–2.43 Å. O is bonded to six equivalent Na atoms to form a mixture of distorted edge and corner-sharing ONa6 pentagonal pyramids.

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