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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on HfScSi2 by Materials Project

ScHfSi2 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Sc is bonded in a 5-coordinate geometry to seven Si atoms. There are a spread of Sc–Si bond distances ranging from 2.71–2.93 Å. Hf is bonded in a 5-coordinate geometry to seven Si atoms. There are a spread of Hf–Si bond distances ranging from 2.73–2.91 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to four equivalent Sc, three equivalent Hf, and two equivalent Si atoms. Both Si–Si bond lengths are 2.46 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to three equivalent Sc, four equivalent Hf, and two equivalent Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf5Sc5Si6 by Materials Project

Sc5Hf5Si6 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Sc sites. In the first Sc site, Sc is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Sc–Si bond distances ranging from 2.72–3.09 Å. In the second Sc site, Sc is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Sc–Si bond distances ranging from 2.74–3.09 Å. In the third Sc site, Sc is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Sc–Si bond distances ranging from 2.72–3.08 Å. There are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Hf–Si bond distances ranging from 2.80–2.82 Å. In the second Hf site, Hf is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Hf–Si bond distances ranging from 2.73–3.07 Å. There are four inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to four Sc and five Hf atoms. In the second Si site, Si is bonded in a 9-coordinate geometry to four Sc and five Hf atoms. In the third Si site, Si is bonded in a 9-coordinate geometry to three Sc and six Hf atoms. In the fourth Si site, Si is bonded in a 9-coordinate geometry to five Sc and four equivalent Hf atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf2Sc3Si4 by Materials Project

Sc3Hf2Si4 crystallizes in the tetragonal P4_12_12 space group. The structure is three-dimensional. there are two inequivalent Sc+2.67+ sites. In the first Sc+2.67+ site, Sc+2.67+ is bonded to six Si4- atoms to form ScSi6 octahedra that share corners with four equivalent ScSi6 octahedra, corners with eight equivalent ScSi7 pentagonal bipyramids, corners with six equivalent HfSi6 pentagonal pyramids, faces with four equivalent ScSi7 pentagonal bipyramids, and faces with four equivalent HfSi6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 54°. There are a spread of Sc–Si bond distances ranging from 2.73–2.94 Å. In the second Sc+2.67+ site, Sc+2.67+ is bonded to seven Si4- atoms to form distorted ScSi7 pentagonal bipyramids that share corners with four equivalent ScSi6 octahedra, corners with six equivalent ScSi7 pentagonal bipyramids, corners with five equivalent HfSi6 pentagonal pyramids, edges with three equivalent ScSi7 pentagonal bipyramids, edges with two equivalent HfSi6 pentagonal pyramids, faces with two equivalent ScSi6 octahedra, faces with two equivalent ScSi7 pentagonal bipyramids, and faces with four equivalent HfSi6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 44–52°. There are a spread of Sc–Si bond distances ranging from 2.76–3.08 Å. Hf4+ is bonded to six Si4- atoms to form distorted HfSi6 pentagonal pyramids that share corners with three equivalent ScSi6 octahedra, corners with five equivalent ScSi7 pentagonal bipyramids, corners with four equivalent HfSi6 pentagonal pyramids, edges with two equivalent ScSi7 pentagonal bipyramids, edges with four equivalent HfSi6 pentagonal pyramids, faces with two equivalent ScSi6 octahedra, and faces with four equivalent ScSi7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 35–45°. There are a spread of Hf–Si bond distances ranging from 2.63–2.81 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to five Sc+2.67+, three equivalent Hf4+, and one Si4- atom. The Si–Si bond length is 2.51 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to five Sc+2.67+, three equivalent Hf4+, and one Si4- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HfSc3Si8 by Materials Project

Sc3HfSi8 is Zirconium Disilicide-derived structured and crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are three inequivalent Sc sites. In the first Sc site, Sc is bonded in a 10-coordinate geometry to ten Si atoms. There are a spread of Sc–Si bond distances ranging from 2.72–2.92 Å. In the second Sc site, Sc is bonded in a 10-coordinate geometry to ten Si atoms. There are a spread of Sc–Si bond distances ranging from 2.73–2.95 Å. In the third Sc site, Sc is bonded in a 10-coordinate geometry to ten Si atoms. There are a spread of Sc–Si bond distances ranging from 2.71–2.93 Å. Hf is bonded in a 10-coordinate geometry to ten Si atoms. There are a spread of Hf–Si bond distances ranging from 2.72–2.98 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 8-coordinate geometry to six Sc and two equivalent Si atoms. Both Si–Si bond lengths are 2.38 Å. In the second Si site, Si is bonded in a 8-coordinate geometry to four equivalent Sc, two equivalent Hf, and two equivalent Si atoms. Both Si–Si bond lengths are 2.42 Å. In the third Si site, Si is bonded in a 8-coordinate geometry to two equivalent Sc, four equivalent Hf, and two equivalent Si atoms. In the fourth Si site, Si is bonded in a 8-coordinate geometry to six Sc and two equivalent Si atoms. In the fifth Si site, Si is bonded in a 8-coordinate geometry to two equivalent Sc, two equivalent Hf, and four equivalent Si atoms. All Si–Si bond lengths are 2.62 Å. In the sixth Si site, Si is bonded in a 8-coordinate geometry to four Sc and four equivalent Si atoms. All Si–Si bond lengths are 2.62 Å. In the seventh Si site, Si is bonded in a 8-coordinate geometry to two equivalent Sc, two equivalent Hf, and four equivalent Si atoms. In the eighth Si site, Si is bonded in a 8-coordinate geometry to four Sc and four equivalent Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf5ScSi4 by Materials Project

ScHf5Si4 crystallizes in the tetragonal P4/m space group. The structure is three-dimensional. Sc is bonded in a square co-planar geometry to four equivalent Si atoms. All Sc–Si bond lengths are 2.78 Å. There are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 6-coordinate geometry to six equivalent Si atoms. There are a spread of Hf–Si bond distances ranging from 2.75–2.82 Å. In the second Hf site, Hf is bonded in a square co-planar geometry to four equivalent Si atoms. All Hf–Si bond lengths are 2.78 Å. Si is bonded in a 9-coordinate geometry to one Sc, seven Hf, and one Si atom. The Si–Si bond length is 2.46 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf3ScSi4 by Materials Project

ScHf3Si4 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Sc is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Sc–Si bond distances ranging from 2.72–2.94 Å. There are three inequivalent Hf sites. In the first Hf site, Hf is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Hf–Si bond distances ranging from 2.72–2.91 Å. In the second Hf site, Hf is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Hf–Si bond distances ranging from 2.70–2.91 Å. In the third Hf site, Hf is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Hf–Si bond distances ranging from 2.72–2.93 Å. There are four inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to two equivalent Sc, five Hf, and two equivalent Si atoms. Both Si–Si bond lengths are 2.45 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to one Sc, six Hf, and two equivalent Si atoms. Both Si–Si bond lengths are 2.45 Å. In the third Si site, Si is bonded in a 9-coordinate geometry to two equivalent Sc, five Hf, and two equivalent Si atoms. In the fourth Si site, Si is bonded in a 9-coordinate geometry to two equivalent Sc, five Hf, and two equivalent Si atoms.

36 MATERIALS SCIENCE↗