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6 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Al3W3C4 by Materials Project

W3Al2C4Al crystallizes in the orthorhombic Pmm2 space group. The structure is two-dimensional and consists of one aluminum molecule and one W3Al2C4 sheet oriented in the (0, 0, 1) direction. In the W3Al2C4 sheet, there are three inequivalent W+2.33+ sites. In the first W+2.33+ site, W+2.33+ is bonded in an L-shaped geometry to two equivalent C4- atoms. Both W–C bond lengths are 2.16 Å. In the second W+2.33+ site, W+2.33+ is bonded to six C4- atoms to form a mixture of distorted edge, face, and corner-sharing WC6 pentagonal pyramids. There are two shorter (2.19 Å) and four longer (2.24 Å) W–C bond lengths. In the third W+2.33+ site, W+2.33+ 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. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six C4- atoms to form distorted AlC6 pentagonal pyramids that share corners with four equivalent WC6 pentagonal pyramids, corners with four equivalent AlC6 pentagonal pyramids, edges with two equivalent WC6 pentagonal pyramids, edges with two equivalent AlC6 pentagonal pyramids, and faces with two equivalent AlC6 pentagonal pyramids. There are four shorter (2.17 Å) and two longer (2.36 Å) Al–C bond lengths. In the second Al3+ site, Al3+ is bonded in a distorted square co-planar geometry to four equivalent C4- atoms. All Al–C bond lengths are 2.11 Å. There are four inequivalent C4- sites. In the first C4- site, C4- is bonded to six W+2.33+ 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 W+2.33+ atoms to form a mixture of distorted edge, face, and corner-sharing CW6 pentagonal pyramids. In the third C4- site, C4- is bonded in a 6-coordinate geometry to two equivalent W+2.33+ and four equivalent Al3+ atoms. In the fourth C4- site, C4- is bonded in a 6-coordinate geometry to six Al3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AlWC by Materials Project

WAlC crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. W is bonded in a distorted rectangular see-saw-like geometry to two equivalent Al and two equivalent C atoms. Both W–Al bond lengths are 2.83 Å. Both W–C bond lengths are 2.07 Å. Al is bonded in a 4-coordinate geometry to two equivalent W and four equivalent C atoms. All Al–C bond lengths are 2.20 Å. C is bonded to two equivalent W and four equivalent Al atoms to form a mixture of distorted corner, edge, and face-sharing CAl4W2 pentagonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AlW2C by Materials Project

W2AlC is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. W is bonded to three equivalent Al and three equivalent C atoms to form a mixture of distorted face, edge, and corner-sharing WAl3C3 octahedra. The corner-sharing octahedra tilt angles range from 0–36°. All W–Al bond lengths are 2.80 Å. All W–C bond lengths are 2.13 Å. Al is bonded in a 12-coordinate geometry to six equivalent W atoms. C is bonded to six equivalent W atoms to form edge-sharing CW6 octahedra.

36 MATERIALS SCIENCE↗