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6 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Fe3W3N by Materials Project

Fe3W3N crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. W is bonded in a 2-coordinate geometry to six Fe and two equivalent N atoms. There are four shorter (2.70 Å) and two longer (2.72 Å) W–Fe bond lengths. Both W–N bond lengths are 2.13 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six equivalent W and six equivalent Fe atoms to form FeFe6W6 cuboctahedra that share edges with six equivalent NW6 octahedra and faces with six equivalent FeFe6W6 cuboctahedra. All Fe–Fe bond lengths are 2.36 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to six equivalent W and six Fe atoms. All Fe–Fe bond lengths are 2.44 Å. N is bonded to six equivalent W atoms to form NW6 octahedra that share corners with six equivalent NW6 octahedra and edges with six equivalent FeFe6W6 cuboctahedra. The corner-sharing octahedral tilt angles are 48°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeWN2 by Materials Project

FeWN2 is Caswellsilverite-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. W3+ is bonded to six equivalent N3- atoms to form distorted WN6 pentagonal pyramids that share corners with twelve equivalent FeN6 octahedra, edges with six equivalent WN6 pentagonal pyramids, and faces with two equivalent FeN6 octahedra. The corner-sharing octahedral tilt angles are 45°. All W–N bond lengths are 2.12 Å. Fe3+ is bonded to six equivalent N3- atoms to form FeN6 octahedra that share corners with twelve equivalent WN6 pentagonal pyramids, edges with six equivalent FeN6 octahedra, and faces with two equivalent WN6 pentagonal pyramids. All Fe–N bond lengths are 2.21 Å. N3- is bonded to three equivalent W3+ and three equivalent Fe3+ atoms to form a mixture of distorted edge, face, and corner-sharing NFe3W3 pentagonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe4W2N by Materials Project

Fe4W2N crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are five inequivalent W sites. In the first W site, W is bonded in a 2-coordinate geometry to six Fe and two N atoms. There are a spread of W–Fe bond distances ranging from 2.63–2.77 Å. There are one shorter (2.06 Å) and one longer (2.11 Å) W–N bond lengths. In the second W site, W is bonded in a 2-coordinate geometry to six Fe and two N atoms. There are a spread of W–Fe bond distances ranging from 2.64–2.74 Å. There are one shorter (2.11 Å) and one longer (2.21 Å) W–N bond lengths. In the third W site, W is bonded in a 2-coordinate geometry to six Fe and two N atoms. There are a spread of W–Fe bond distances ranging from 2.61–2.75 Å. There are one shorter (2.11 Å) and one longer (2.17 Å) W–N bond lengths. In the fourth W site, W is bonded in a 2-coordinate geometry to six Fe and two equivalent N atoms. There are a spread of W–Fe bond distances ranging from 2.59–2.80 Å. Both W–N bond lengths are 2.14 Å. In the fifth W site, W is bonded in a 2-coordinate geometry to six Fe and two N atoms. There are a spread of W–Fe bond distances ranging from 2.65–2.76 Å. There are one shorter (2.08 Å) and one longer (2.12 Å) W–N bond lengths. There are twelve inequivalent Fe sites. In the first Fe site, Fe is bonded to five W and seven Fe atoms to form distorted FeFe7W5 cuboctahedra that share edges with six NFe2W4 octahedra and faces with six FeFe8W4 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.31–2.69 Å. In the second Fe site, Fe is bonded to four W and eight Fe atoms to form distorted FeFe8W4 cuboctahedra that share edges with six NFe3W3 octahedra and faces with six FeFe7W5 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.30–2.72 Å. In the third Fe site, Fe is bonded to three W and nine Fe atoms to form distorted FeFe9W3 cuboctahedra that share edges with six NFe3W3 octahedra and faces with six FeFe7W5 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.29–2.72 Å. In the fourth Fe site, Fe is bonded in a 12-coordinate geometry to three W and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.43–2.78 Å. In the fifth Fe site, Fe is bonded in a 12-coordinate geometry to four W and eight Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.47–2.70 Å. In the sixth Fe site, Fe is bonded in a 12-coordinate geometry to five W and seven Fe atoms. The Fe–Fe bond length is 2.71 Å. In the seventh Fe site, Fe is bonded in a 12-coordinate geometry to five W and seven Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.43–2.65 Å. In the eighth Fe site, Fe is bonded in a 12-coordinate geometry to four W and eight Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.44–2.65 Å. In the ninth Fe site, Fe is bonded in a 12-coordinate geometry to three W and nine Fe atoms. There are one shorter (2.62 Å) and two longer (2.65 Å) Fe–Fe bond lengths. In the tenth Fe site, Fe is bonded in a distorted bent 120 degrees geometry to six Fe and two N atoms. There are one shorter (1.98 Å) and one longer (2.08 Å) Fe–N bond lengths. In the eleventh Fe site, Fe is bonded in a distorted bent 120 degrees geometry to six Fe and two N atoms. There are one shorter (2.02 Å) and one longer (2.07 Å) Fe–N bond lengths. In the twelfth Fe site, Fe is bonded in a distorted bent 120 degrees geometry to six Fe and two equivalent N atoms. Both Fe–N bond lengths are 2.06 Å. There are three inequivalent N sites. In the first N site, N is bonded to three W and three Fe atoms to form NFe3W3 octahedra that share corners with six NFe2W4 octahedra and edges with six FeFe8W4 cuboctahedra. The corner-sharing octahedra tilt angles range from 44–49°. In the second N site, N is bonded to four W and two Fe atoms to form NFe2W4 octahedra that share corners with six NFe3W3 octahedra and edges with six FeFe7W5 cuboctahedra. The corner-sharing octahedra tilt angles range from 44–49°. In the third N site, N is bonded to five W and one Fe atom to form NFeW5 octahedra that share corners with six NFe3W3 octahedra and edges with six FeFe7W5 cuboctahedra. The corner-sharing octahedra tilt angles range from 44–47°.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on Fe3W5N8 by Materials Project

W5Fe3N8 is Caswellsilverite-like structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are three inequivalent W3+ sites. In the first W3+ site, W3+ is bonded to six N3- atoms to form WN6 octahedra that share corners with six equivalent WN6 pentagonal pyramids, corners with six equivalent FeN6 pentagonal pyramids, edges with six equivalent WN6 octahedra, a faceface with one WN6 pentagonal pyramid, and a faceface with one FeN6 pentagonal pyramid. There are three shorter (2.13 Å) and three longer (2.27 Å) W–N bond lengths. In the second W3+ site, W3+ is bonded to six N3- atoms to form WN6 octahedra that share corners with twelve FeN6 pentagonal pyramids, edges with six equivalent WN6 octahedra, and faces with two FeN6 pentagonal pyramids. All W–N bond lengths are 2.14 Å. In the third W3+ site, W3+ is bonded to six equivalent N3- atoms to form a mixture of distorted edge, face, and corner-sharing WN6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 44°. All W–N bond lengths are 2.15 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six equivalent N3- atoms to form distorted FeN6 pentagonal pyramids that share corners with twelve equivalent WN6 octahedra, edges with six equivalent FeN6 pentagonal pyramids, and faces with two equivalent WN6 octahedra. The corner-sharing octahedral tilt angles are 45°. All Fe–N bond lengths are 2.20 Å. In the second Fe3+ site, Fe3+ is bonded to six N3- atoms to form distorted FeN6 pentagonal pyramids that share corners with twelve WN6 octahedra, edges with six equivalent FeN6 pentagonal pyramids, and faces with two WN6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are three shorter (2.18 Å) and three longer (2.21 Å) Fe–N bond lengths. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded to six W3+ atoms to form a mixture of distorted edge, face, and corner-sharing NW6 pentagonal pyramids. In the second N3- site, N3- is bonded to three equivalent W3+ and three equivalent Fe3+ atoms to form a mixture of distorted edge, face, and corner-sharing NFe3W3 pentagonal pyramids. In the third N3- site, N3- is bonded to three equivalent W3+ and three equivalent Fe3+ atoms to form distorted NFe3W3 pentagonal pyramids that share corners with nine NW6 pentagonal pyramids, edges with nine NW6 pentagonal pyramids, and a faceface with one NFe3W3 pentagonal pyramid. In the fourth N3- site, N3- is bonded to three equivalent W3+ and three equivalent Fe3+ atoms to form a mixture of distorted edge, face, and corner-sharing NFe3W3 pentagonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on Fe6WN4 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe3(WN2)4 by Materials Project

Fe3(WN2)4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent W4+ sites. In the first W4+ site, W4+ is bonded to six N3- atoms to form distorted WN6 pentagonal pyramids that share corners with eight FeN6 octahedra, edges with six WN6 pentagonal pyramids, and faces with two FeN6 octahedra. The corner-sharing octahedra tilt angles range from 43–47°. There are a spread of W–N bond distances ranging from 2.06–2.12 Å. In the second W4+ site, W4+ is bonded to six N3- atoms to form distorted WN6 pentagonal pyramids that share corners with ten FeN6 octahedra, edges with six WN6 pentagonal pyramids, and a faceface with one FeN6 octahedra. The corner-sharing octahedra tilt angles range from 45–47°. There are a spread of W–N bond distances ranging from 2.06–2.18 Å. There are two inequivalent Fe+2.67+ sites. In the first Fe+2.67+ site, Fe+2.67+ is bonded to six N3- atoms to form FeN6 octahedra that share corners with twelve WN6 pentagonal pyramids, edges with two equivalent FeN6 octahedra, and faces with two equivalent WN6 pentagonal pyramids. There are two shorter (1.96 Å) and four longer (2.08 Å) Fe–N bond lengths. In the second Fe+2.67+ site, Fe+2.67+ is bonded to six N3- atoms to form FeN6 octahedra that share corners with twelve WN6 pentagonal pyramids, edges with six equivalent FeN6 octahedra, and faces with two WN6 pentagonal pyramids. There are a spread of Fe–N bond distances ranging from 2.07–2.37 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a 6-coordinate geometry to three W4+ and three equivalent Fe+2.67+ atoms. In the second N3- site, N3- is bonded in a 6-coordinate geometry to three W4+ and three equivalent Fe+2.67+ atoms. In the third N3- site, N3- is bonded in a rectangular see-saw-like geometry to three W4+ and one Fe+2.67+ atom. In the fourth N3- site, N3- is bonded in a 5-coordinate geometry to three W4+ and two equivalent Fe+2.67+ atoms.

36 MATERIALS SCIENCE↗