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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Sc2V3Si4 by Materials Project

Sc2V3Si4 crystallizes in the tetragonal P4_12_12 space group. The structure is three-dimensional. Sc3+ is bonded to seven Si4- atoms to form ScSi7 pentagonal bipyramids that share corners with four equivalent VSi6 octahedra, corners with six equivalent ScSi7 pentagonal bipyramids, corners with five equivalent VSi6 pentagonal pyramids, edges with three equivalent ScSi7 pentagonal bipyramids, edges with two equivalent VSi6 pentagonal pyramids, faces with two equivalent VSi6 octahedra, faces with two equivalent ScSi7 pentagonal bipyramids, and faces with four equivalent VSi6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 45–52°. There are a spread of Sc–Si bond distances ranging from 2.67–2.87 Å. There are two inequivalent V+3.33+ sites. In the first V+3.33+ site, V+3.33+ is bonded to six Si4- atoms to form VSi6 octahedra that share corners with four equivalent VSi6 octahedra, corners with eight equivalent ScSi7 pentagonal bipyramids, corners with six equivalent VSi6 pentagonal pyramids, faces with four equivalent ScSi7 pentagonal bipyramids, and faces with four equivalent VSi6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 52°. There are a spread of V–Si bond distances ranging from 2.57–2.62 Å. In the second V+3.33+ site, V+3.33+ is bonded to six Si4- atoms to form distorted VSi6 pentagonal pyramids that share corners with three equivalent VSi6 octahedra, corners with five equivalent ScSi7 pentagonal bipyramids, corners with four equivalent VSi6 pentagonal pyramids, edges with two equivalent ScSi7 pentagonal bipyramids, edges with four equivalent VSi6 pentagonal pyramids, faces with two equivalent VSi6 octahedra, and faces with four equivalent ScSi7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 37–42°. There are a spread of V–Si bond distances ranging from 2.43–2.56 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to three equivalent Sc3+, five V+3.33+, and one Si4- atom. The Si–Si bond length is 2.42 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent Sc3+, four V+3.33+, and one Si4- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc(VSi)5 by Materials Project

Sc(VSi)5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Sc2+ is bonded to seven Si+2.40- atoms to form ScSi7 pentagonal bipyramids that share corners with two equivalent ScSi7 pentagonal bipyramids, corners with eight VSi7 pentagonal bipyramids, edges with three equivalent ScSi7 pentagonal bipyramids, and faces with six VSi7 pentagonal bipyramids. There are a spread of Sc–Si bond distances ranging from 2.64–2.79 Å. There are four inequivalent V2+ sites. In the first V2+ site, V2+ is bonded in a 8-coordinate geometry to two equivalent V2+ and six Si+2.40- atoms. There are one shorter (2.45 Å) and one longer (2.48 Å) V–V bond lengths. There are a spread of V–Si bond distances ranging from 2.45–2.62 Å. In the second V2+ site, V2+ is bonded to seven Si+2.40- atoms to form distorted VSi7 pentagonal bipyramids that share corners with three equivalent ScSi7 pentagonal bipyramids, corners with five VSi7 pentagonal bipyramids, edges with four VSi7 pentagonal bipyramids, faces with two equivalent ScSi7 pentagonal bipyramids, and faces with four VSi7 pentagonal bipyramids. There are a spread of V–Si bond distances ranging from 2.38–2.75 Å. In the third V2+ site, V2+ is bonded to seven Si+2.40- atoms to form distorted VSi7 pentagonal bipyramids that share a cornercorner with one ScSi7 pentagonal bipyramid, corners with seven VSi7 pentagonal bipyramids, edges with four VSi7 pentagonal bipyramids, faces with two equivalent ScSi7 pentagonal bipyramids, and faces with four VSi7 pentagonal bipyramids. There are a spread of V–Si bond distances ranging from 2.41–2.74 Å. In the fourth V2+ site, V2+ is bonded to seven Si+2.40- atoms to form VSi7 pentagonal bipyramids that share corners with four equivalent ScSi7 pentagonal bipyramids, corners with six VSi7 pentagonal bipyramids, edges with three equivalent VSi7 pentagonal bipyramids, faces with two equivalent ScSi7 pentagonal bipyramids, and faces with four VSi7 pentagonal bipyramids. There are a spread of V–Si bond distances ranging from 2.57–2.82 Å. There are five inequivalent Si+2.40- sites. In the first Si+2.40- site, Si+2.40- is bonded in a 10-coordinate geometry to seven V2+ and three Si+2.40- atoms. There are one shorter (2.49 Å) and two longer (2.79 Å) Si–Si bond lengths. In the second Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to three equivalent Sc2+ and six V2+ atoms. In the third Si+2.40- site, Si+2.40- is bonded in a 11-coordinate geometry to one Sc2+ and eight V2+ atoms. In the fourth Si+2.40- site, Si+2.40- is bonded in a 10-coordinate geometry to two equivalent Sc2+, six V2+, and two equivalent Si+2.40- atoms. There are one shorter (2.43 Å) and one longer (2.50 Å) Si–Si bond lengths. In the fifth Si+2.40- site, Si+2.40- is bonded in a 10-coordinate geometry to one Sc2+, six V2+, and three Si+2.40- atoms. The Si–Si bond length is 2.40 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc3V2Si3 by Materials Project

Sc3V2Si3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Sc+2.67+ is bonded to five equivalent Si4- atoms to form a mixture of distorted edge and corner-sharing ScSi5 trigonal bipyramids. There are a spread of Sc–Si bond distances ranging from 2.67–2.86 Å. V2+ is bonded in a 6-coordinate geometry to six equivalent Si4- atoms. All V–Si bond lengths are 2.66 Å. Si4- is bonded in a 9-coordinate geometry to five equivalent Sc+2.67+ and four equivalent V2+ atoms.

36 MATERIALS SCIENCE↗