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DOE OSTI2020

Materials Data on VSe by Materials Project

VSe is Tungsten Carbide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. V2+ is bonded to six equivalent Se2- atoms to form a mixture of distorted edge and corner-sharing VSe6 pentagonal pyramids. All V–Se bond lengths are 2.63 Å. Se2- is bonded to six equivalent V2+ atoms to form a mixture of edge, face, and corner-sharing SeV6 octahedra. The corner-sharing octahedral tilt angles are 45°.

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Materials Data on TaN by Materials Project

TaN is Tungsten Carbide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ta3+ is bonded to six equivalent N3- atoms to form a mixture of edge, face, and corner-sharing TaN6 octahedra. The corner-sharing octahedral tilt angles are 44°. All Ta–N bond lengths are 2.24 Å. N3- is bonded to six equivalent Ta3+ atoms to form a mixture of distorted edge and corner-sharing NTa6 pentagonal pyramids.

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Materials Data on TiTe by Materials Project

TiTe is Tungsten Carbide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ti2+ is bonded to six equivalent Te2- atoms to form a mixture of distorted edge and corner-sharing TiTe6 pentagonal pyramids. All Ti–Te bond lengths are 2.84 Å. Te2- is bonded to six equivalent Ti2+ atoms to form a mixture of distorted edge, face, and corner-sharing TeTi6 octahedra. The corner-sharing octahedral tilt angles are 43°.

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Materials Data on NbS by Materials Project

NbS is Tungsten Carbide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Nb2+ is bonded to six equivalent S2- atoms to form a mixture of edge, corner, and face-sharing NbS6 octahedra. The corner-sharing octahedral tilt angles are 44°. All Nb–S bond lengths are 2.54 Å. S2- is bonded to six equivalent Nb2+ atoms to form a mixture of distorted edge and corner-sharing SNb6 pentagonal pyramids.

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Materials Data on NiSb by Materials Project

NiSb is Tungsten Carbide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ni2+ is bonded to six equivalent Sb2- atoms to form a mixture of face, edge, and corner-sharing NiSb6 octahedra. The corner-sharing octahedral tilt angles are 52°. All Ni–Sb bond lengths are 2.62 Å. Sb2- is bonded in a 6-coordinate geometry to six equivalent Ni2+ atoms.

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Materials Data on Ti7Co3N10 by Materials Project

Ti7Co3N10 is Tungsten Carbide-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are seven inequivalent Ti+3.71+ sites. In the first Ti+3.71+ site, Ti+3.71+ is bonded to six N3- atoms to form distorted TiN6 pentagonal pyramids that share corners with four equivalent CoN6 pentagonal pyramids, corners with eight TiN6 pentagonal pyramids, an edgeedge with one CoN6 pentagonal pyramid, edges with three TiN6 pentagonal pyramids, and faces with two equivalent TiN6 pentagonal pyramids. There are a spread of Ti–N bond distances ranging from 2.10–2.13 Å. In the second Ti+3.71+ site, Ti+3.71+ is bonded to six N3- atoms to form distorted TiN6 pentagonal pyramids that share corners with twelve TiN6 pentagonal pyramids, edges with two equivalent CoN6 pentagonal pyramids, edges with three TiN6 pentagonal pyramids, and faces with two equivalent CoN6 pentagonal pyramids. There are a spread of Ti–N bond distances ranging from 2.11–2.14 Å. In the third Ti+3.71+ site, Ti+3.71+ is bonded to six N3- atoms to form distorted TiN6 pentagonal pyramids that share corners with two equivalent CoN6 pentagonal pyramids, corners with six TiN6 pentagonal pyramids, edges with two equivalent CoN6 pentagonal pyramids, edges with four TiN6 pentagonal pyramids, and faces with two equivalent TiN6 pentagonal pyramids. There are a spread of Ti–N bond distances ranging from 2.07–2.12 Å. In the fourth Ti+3.71+ site, Ti+3.71+ is bonded to six N3- atoms to form distorted TiN6 pentagonal pyramids that share corners with twelve TiN6 pentagonal pyramids, edges with two CoN6 pentagonal pyramids, and edges with four TiN6 pentagonal pyramids. There are four shorter (2.13 Å) and two longer (2.15 Å) Ti–N bond lengths. In the fifth Ti+3.71+ site, Ti+3.71+ is bonded to six N3- atoms to form distorted TiN6 pentagonal pyramids that share corners with two equivalent CoN6 pentagonal pyramids, corners with six TiN6 pentagonal pyramids, edges with two equivalent CoN6 pentagonal pyramids, edges with four TiN6 pentagonal pyramids, and faces with two equivalent TiN6 pentagonal pyramids. There are a spread of Ti–N bond distances ranging from 2.07–2.12 Å. In the sixth Ti+3.71+ site, Ti+3.71+ is bonded to six N3- atoms to form distorted TiN6 pentagonal pyramids that share corners with twelve TiN6 pentagonal pyramids, edges with two equivalent CoN6 pentagonal pyramids, edges with three TiN6 pentagonal pyramids, and faces with two equivalent CoN6 pentagonal pyramids. There are two shorter (2.10 Å) and four longer (2.13 Å) Ti–N bond lengths. In the seventh Ti+3.71+ site, Ti+3.71+ is bonded to six N3- atoms to form distorted TiN6 pentagonal pyramids that share corners with four equivalent CoN6 pentagonal pyramids, corners with eight TiN6 pentagonal pyramids, an edgeedge with one CoN6 pentagonal pyramid, edges with three TiN6 pentagonal pyramids, and faces with two equivalent TiN6 pentagonal pyramids. There are four shorter (2.10 Å) and two longer (2.13 Å) Ti–N bond lengths. There are three inequivalent Co+1.33+ sites. In the first Co+1.33+ site, Co+1.33+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Co–N bond distances ranging from 1.98–2.48 Å. In the second Co+1.33+ site, Co+1.33+ is bonded to six N3- atoms to form distorted CoN6 pentagonal pyramids that share corners with four equivalent CoN6 pentagonal pyramids, corners with six TiN6 pentagonal pyramids, edges with six TiN6 pentagonal pyramids, and faces with two equivalent TiN6 pentagonal pyramids. There are a spread of Co–N bond distances ranging from 2.06–2.18 Å. In the third Co+1.33+ site, Co+1.33+ is bonded to six N3- atoms to form distorted CoN6 pentagonal pyramids that share corners with four equivalent CoN6 pentagonal pyramids, corners with six TiN6 pentagonal pyramids, edges with six TiN6 pentagonal pyramids, and faces with two equivalent TiN6 pentagonal pyramids. There are a spread of Co–N bond distances ranging from 2.07–2.18 Å. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded to four Ti+3.71+ and two Co+1.33+ atoms to form a mixture of distorted corner, edge, and face-sharing NTi4Co2 pentagonal pyramids. In the second N3- site, N3- is bonded to four Ti+3.71+ and two Co+1.33+ atoms to form a mixture of distorted corner, edge, and face-sharing NTi4Co2 pentagonal pyramids. In the third N3- site, N3- is bonded in a 6-coordinate geometry to five Ti+3.71+ and one Co+1.33+ atom. In the fourth N3- site, N3- is bonded to four Ti+3.71+ and two Co+1.33+ atoms to form a mixture of distorted corner, edge, and face-sharing NTi4Co2 pentagonal pyramids. In the fifth N3- site, N3- is bonded to four Ti+3.71+ and two Co+1.33+ atoms to form a mixture of distorted corner, edge, and face-sharing NTi4Co2 pentagonal pyramids.

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Materials Data on Ti7Ni3N10 by Materials Project

Ti7Ni3N10 is Tungsten Carbide-derived structured and crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are four inequivalent Ti+3.43+ sites. In the first Ti+3.43+ site, Ti+3.43+ is bonded to six N3- atoms to form distorted TiN6 pentagonal pyramids that share corners with four equivalent NiN6 pentagonal pyramids, corners with eight TiN6 pentagonal pyramids, an edgeedge with one NiN6 pentagonal pyramid, edges with three TiN6 pentagonal pyramids, and faces with two equivalent TiN6 pentagonal pyramids. There are a spread of Ti–N bond distances ranging from 2.09–2.15 Å. In the second Ti+3.43+ site, Ti+3.43+ is bonded to six N3- atoms to form distorted TiN6 pentagonal pyramids that share corners with twelve TiN6 pentagonal pyramids, edges with two equivalent NiN6 pentagonal pyramids, edges with three TiN6 pentagonal pyramids, and faces with two equivalent NiN6 pentagonal pyramids. There are four shorter (2.12 Å) and two longer (2.17 Å) Ti–N bond lengths. In the third Ti+3.43+ site, Ti+3.43+ is bonded to six N3- atoms to form distorted TiN6 pentagonal pyramids that share corners with two equivalent NiN6 pentagonal pyramids, corners with six TiN6 pentagonal pyramids, edges with two equivalent NiN6 pentagonal pyramids, edges with four TiN6 pentagonal pyramids, and faces with two equivalent TiN6 pentagonal pyramids. There are a spread of Ti–N bond distances ranging from 2.07–2.14 Å. In the fourth Ti+3.43+ site, Ti+3.43+ is bonded to six N3- atoms to form distorted TiN6 pentagonal pyramids that share corners with twelve TiN6 pentagonal pyramids, edges with two equivalent NiN6 pentagonal pyramids, and edges with four equivalent TiN6 pentagonal pyramids. There are four shorter (2.14 Å) and two longer (2.18 Å) Ti–N bond lengths. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded in a 6-coordinate geometry to six N3- atoms. There are four shorter (1.99 Å) and two longer (2.54 Å) Ni–N bond lengths. In the second Ni2+ site, Ni2+ is bonded to six N3- atoms to form distorted NiN6 pentagonal pyramids that share corners with four equivalent NiN6 pentagonal pyramids, corners with six TiN6 pentagonal pyramids, edges with six TiN6 pentagonal pyramids, and faces with two equivalent TiN6 pentagonal pyramids. There are a spread of Ni–N bond distances ranging from 2.03–2.24 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a 6-coordinate geometry to four Ti+3.43+ and two equivalent Ni2+ atoms. In the second N3- site, N3- is bonded to four Ti+3.43+ and two Ni2+ atoms to form a mixture of distorted edge, face, and corner-sharing NTi4Ni2 pentagonal pyramids. In the third N3- site, N3- is bonded in a 6-coordinate geometry to five Ti+3.43+ and one Ni2+ atom.

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Materials Data on TiO by Materials Project

TiO is Tungsten Carbide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ti2+ is bonded to six equivalent O2- atoms to form a mixture of distorted corner and edge-sharing TiO6 pentagonal pyramids. All Ti–O bond lengths are 2.16 Å. O2- is bonded to six equivalent Ti2+ atoms to form a mixture of corner, edge, and face-sharing OTi6 octahedra. The corner-sharing octahedral tilt angles are 45°.

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Materials Data on CoTe by Materials Project

CoTe is Tungsten Carbide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Co2+ is bonded to six equivalent Te2- atoms to form a mixture of edge, corner, and face-sharing CoTe6 octahedra. The corner-sharing octahedral tilt angles are 51°. All Co–Te bond lengths are 2.62 Å. Te2- is bonded in a 6-coordinate geometry to six equivalent Co2+ atoms.

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Materials Data on NaNbS2 by Materials Project

NaNbS2 is Tungsten Carbide-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Na1+ is bonded to six equivalent S2- atoms to form distorted NaS6 octahedra that share corners with twelve equivalent NbS6 pentagonal pyramids, edges with six equivalent NaS6 octahedra, and faces with two equivalent NbS6 pentagonal pyramids. All Na–S bond lengths are 2.82 Å. Nb3+ is bonded to six equivalent S2- atoms to form distorted NbS6 pentagonal pyramids that share corners with twelve equivalent NaS6 octahedra, edges with six equivalent NbS6 pentagonal pyramids, and faces with two equivalent NaS6 octahedra. The corner-sharing octahedral tilt angles are 44°. All Nb–S bond lengths are 2.52 Å. S2- is bonded to three equivalent Na1+ and three equivalent Nb3+ atoms to form a mixture of distorted corner, edge, and face-sharing SNa3Nb3 pentagonal pyramids.

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Materials Data on KNbS2 by Materials Project

KNbS2 is Tungsten Carbide-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six equivalent S2- atoms. All K–S bond lengths are 3.10 Å. Nb3+ is bonded to six equivalent S2- atoms to form distorted edge-sharing NbS6 pentagonal pyramids. All Nb–S bond lengths are 2.53 Å. S2- is bonded in a 6-coordinate geometry to three equivalent K1+ and three equivalent Nb3+ atoms.

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Materials Data on NaNbSe2 by Materials Project

NaNbSe2 is Tungsten Carbide-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Na1+ is bonded to six equivalent Se2- atoms to form distorted NaSe6 octahedra that share corners with twelve equivalent NbSe6 pentagonal pyramids, edges with six equivalent NaSe6 octahedra, and faces with two equivalent NbSe6 pentagonal pyramids. All Na–Se bond lengths are 2.95 Å. Nb3+ is bonded to six equivalent Se2- atoms to form distorted NbSe6 pentagonal pyramids that share corners with twelve equivalent NaSe6 octahedra, edges with six equivalent NbSe6 pentagonal pyramids, and faces with two equivalent NaSe6 octahedra. The corner-sharing octahedral tilt angles are 44°. All Nb–Se bond lengths are 2.65 Å. Se2- is bonded to three equivalent Na1+ and three equivalent Nb3+ atoms to form a mixture of distorted corner, edge, and face-sharing SeNa3Nb3 pentagonal pyramids.

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Materials Data on KNbSe2 by Materials Project

KNbSe2 is Tungsten Carbide-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six equivalent Se2- atoms. All K–Se bond lengths are 3.24 Å. Nb3+ is bonded to six equivalent Se2- atoms to form distorted edge-sharing NbSe6 pentagonal pyramids. All Nb–Se bond lengths are 2.66 Å. Se2- is bonded in a 6-coordinate geometry to three equivalent K1+ and three equivalent Nb3+ atoms.

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Materials Data on TcN by Materials Project

TcN is Tungsten Carbide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Tc3+ is bonded to six equivalent N3- atoms to form a mixture of corner, edge, and face-sharing TcN6 octahedra. The corner-sharing octahedral tilt angles are 44°. All Tc–N bond lengths are 2.17 Å. N3- is bonded to six equivalent Tc3+ atoms to form a mixture of distorted corner and edge-sharing NTc6 pentagonal pyramids.

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Materials Data on TcB by Materials Project

TcB is Tungsten Carbide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Tc3- is bonded to six equivalent B3+ atoms to form a mixture of distorted edge, face, and corner-sharing TcB6 octahedra. The corner-sharing octahedral tilt angles are 44°. All Tc–B bond lengths are 2.23 Å. B3+ is bonded to six equivalent Tc3- atoms to form a mixture of distorted edge and corner-sharing BTc6 pentagonal pyramids.

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Materials Data on ReN by Materials Project

ReN is Tungsten Carbide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Re3+ is bonded to six equivalent N3- atoms to form a mixture of corner, edge, and face-sharing ReN6 octahedra. The corner-sharing octahedral tilt angles are 43°. All Re–N bond lengths are 2.19 Å. N3- is bonded to six equivalent Re3+ atoms to form a mixture of distorted corner and edge-sharing NRe6 pentagonal pyramids.

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Materials Data on NbN by Materials Project

NbN is Tungsten Carbide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Nb3+ is bonded to six equivalent N3- atoms to form a mixture of edge, corner, and face-sharing NbN6 octahedra. The corner-sharing octahedral tilt angles are 44°. All Nb–N bond lengths are 2.25 Å. N3- is bonded to six equivalent Nb3+ atoms to form a mixture of distorted edge and corner-sharing NNb6 pentagonal pyramids.

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Materials Data on WN by Materials Project

NW1 is Tungsten Carbide-like structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. W3+ is bonded to six equivalent N3- atoms to form a mixture of distorted edge and corner-sharing WN6 octahedra. The corner-sharing octahedra tilt angles range from 3–30°. There are a spread of W–N bond distances ranging from 2.16–2.33 Å. N3- is bonded to six equivalent W3+ atoms to form a mixture of distorted edge and corner-sharing NW6 octahedra. The corner-sharing octahedra tilt angles range from 3–30°.

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