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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Sc2Re3Si4 by Materials Project

Sc2Re3Si4 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 ReSi6 octahedra, corners with six equivalent ScSi7 pentagonal bipyramids, corners with five equivalent ReSi6 pentagonal pyramids, edges with three equivalent ScSi7 pentagonal bipyramids, edges with two equivalent ReSi6 pentagonal pyramids, faces with two equivalent ReSi6 octahedra, faces with two equivalent ScSi7 pentagonal bipyramids, and faces with four equivalent ReSi6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 41–50°. There are a spread of Sc–Si bond distances ranging from 2.71–2.93 Å. There are two inequivalent Re+3.33+ sites. In the first Re+3.33+ site, Re+3.33+ is bonded to six Si4- atoms to form ReSi6 octahedra that share corners with four equivalent ReSi6 octahedra, corners with eight equivalent ScSi7 pentagonal bipyramids, corners with six equivalent ReSi6 pentagonal pyramids, faces with four equivalent ScSi7 pentagonal bipyramids, and faces with four equivalent ReSi6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 49°. There are a spread of Re–Si bond distances ranging from 2.52–2.63 Å. In the second Re+3.33+ site, Re+3.33+ is bonded to six Si4- atoms to form distorted ReSi6 pentagonal pyramids that share corners with three equivalent ReSi6 octahedra, corners with five equivalent ScSi7 pentagonal bipyramids, corners with four equivalent ReSi6 pentagonal pyramids, edges with two equivalent ScSi7 pentagonal bipyramids, edges with four equivalent ReSi6 pentagonal pyramids, faces with two equivalent ReSi6 octahedra, and faces with four equivalent ScSi7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 37–46°. There are a spread of Re–Si bond distances ranging from 2.42–2.58 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 Re+3.33+, and one Si4- atom. The Si–Si bond length is 2.56 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent Sc3+, four Re+3.33+, and one Si4- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc5(Re2Si3)4 by Materials Project

Sc5(Re2Si3)4 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded in a 8-coordinate geometry to eight Si+3.33- atoms. There are a spread of Sc–Si bond distances ranging from 2.82–3.15 Å. In the second Sc3+ site, Sc3+ is bonded in a 8-coordinate geometry to eight Si+3.33- atoms. There are a spread of Sc–Si bond distances ranging from 2.61–2.94 Å. In the third Sc3+ site, Sc3+ is bonded in a 8-coordinate geometry to eight Si+3.33- atoms. There are a spread of Sc–Si bond distances ranging from 2.79–3.03 Å. In the fourth Sc3+ site, Sc3+ is bonded in a 8-coordinate geometry to eight Si+3.33- atoms. There are a spread of Sc–Si bond distances ranging from 2.70–2.90 Å. There are six inequivalent Re+3.12+ sites. In the first Re+3.12+ site, Re+3.12+ is bonded in a 7-coordinate geometry to seven Si+3.33- atoms. There are a spread of Re–Si bond distances ranging from 2.39–2.76 Å. In the second Re+3.12+ site, Re+3.12+ is bonded in a distorted hexagonal planar geometry to six Si+3.33- atoms. There are a spread of Re–Si bond distances ranging from 2.48–2.56 Å. In the third Re+3.12+ site, Re+3.12+ is bonded in a 7-coordinate geometry to seven Si+3.33- atoms. There are a spread of Re–Si bond distances ranging from 2.51–2.88 Å. In the fourth Re+3.12+ site, Re+3.12+ is bonded to six Si+3.33- atoms to form a mixture of distorted edge, face, and corner-sharing ReSi6 octahedra. The corner-sharing octahedra tilt angles range from 44–49°. There are a spread of Re–Si bond distances ranging from 2.47–2.55 Å. In the fifth Re+3.12+ site, Re+3.12+ is bonded to six Si+3.33- atoms to form distorted corner-sharing ReSi6 octahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Re–Si bond distances ranging from 2.43–2.66 Å. In the sixth Re+3.12+ site, Re+3.12+ is bonded in a 6-coordinate geometry to six Si+3.33- atoms. There are a spread of Re–Si bond distances ranging from 2.44–2.70 Å. There are nine inequivalent Si+3.33- sites. In the first Si+3.33- site, Si+3.33- is bonded in a 10-coordinate geometry to four Sc3+, four Re+3.12+, and two equivalent Si+3.33- atoms. Both Si–Si bond lengths are 2.63 Å. In the second Si+3.33- site, Si+3.33- is bonded in a 3-coordinate geometry to three Sc3+, four Re+3.12+, and four Si+3.33- atoms. There are a spread of Si–Si bond distances ranging from 2.75–2.79 Å. In the third Si+3.33- site, Si+3.33- is bonded in a 10-coordinate geometry to four Sc3+, four Re+3.12+, and two Si+3.33- atoms. The Si–Si bond length is 2.54 Å. In the fourth Si+3.33- site, Si+3.33- is bonded in a 9-coordinate geometry to three Sc3+, four Re+3.12+, and two equivalent Si+3.33- atoms. Both Si–Si bond lengths are 2.54 Å. In the fifth Si+3.33- site, Si+3.33- is bonded in a 10-coordinate geometry to four Sc3+, four Re+3.12+, and two Si+3.33- atoms. The Si–Si bond length is 2.78 Å. In the sixth Si+3.33- site, Si+3.33- is bonded in a 1-coordinate geometry to three Sc3+, four Re+3.12+, and two equivalent Si+3.33- atoms. In the seventh Si+3.33- site, Si+3.33- is bonded in a 11-coordinate geometry to two equivalent Sc3+, five Re+3.12+, and four Si+3.33- atoms. Both Si–Si bond lengths are 2.89 Å. In the eighth Si+3.33- site, Si+3.33- is bonded in a 1-coordinate geometry to three Sc3+, four Re+3.12+, and three Si+3.33- atoms. The Si–Si bond length is 2.50 Å. In the ninth Si+3.33- site, Si+3.33- is bonded in a 8-coordinate geometry to two equivalent Sc3+, five Re+3.12+, and one Si+3.33- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc3(ReSi2)2 by Materials Project

Sc3(ReSi2)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six Si4- atoms to form a mixture of distorted edge, face, and corner-sharing ScSi6 pentagonal pyramids. There are a spread of Sc–Si bond distances ranging from 2.59–2.84 Å. In the second Sc3+ site, Sc3+ is bonded to six Si4- atoms to form a mixture of edge, face, and corner-sharing ScSi6 pentagonal pyramids. There are a spread of Sc–Si bond distances ranging from 2.79–2.95 Å. In the third Sc3+ site, Sc3+ is bonded in a 8-coordinate geometry to eight Si4- atoms. There are a spread of Sc–Si bond distances ranging from 2.80–3.10 Å. There are two inequivalent Re+3.50+ sites. In the first Re+3.50+ site, Re+3.50+ is bonded in a 6-coordinate geometry to six Si4- atoms. There are a spread of Re–Si bond distances ranging from 2.47–2.72 Å. In the second Re+3.50+ site, Re+3.50+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are a spread of Re–Si bond distances ranging from 2.45–2.57 Å. There are five inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 10-coordinate geometry to six Sc3+, two equivalent Re+3.50+, and two equivalent Si4- atoms. There are one shorter (2.53 Å) and one longer (2.83 Å) Si–Si bond lengths. In the second Si4- site, Si4- is bonded in a 10-coordinate geometry to six Sc3+, two equivalent Re+3.50+, and two equivalent Si4- atoms. In the third Si4- site, Si4- is bonded in a 9-coordinate geometry to four Sc3+, four Re+3.50+, and one Si4- atom. The Si–Si bond length is 2.48 Å. In the fourth Si4- site, Si4- is bonded in a 1-coordinate geometry to four Sc3+, three Re+3.50+, and two Si4- atoms. The Si–Si bond length is 2.49 Å. In the fifth Si4- site, Si4- is bonded in a 5-coordinate geometry to six Sc3+, two equivalent Re+3.50+, and one Si4- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc3Re2Si3 by Materials Project

Sc3Re2Si3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Sc2+ sites. In the first Sc2+ site, Sc2+ is bonded in a distorted pentagonal planar geometry to five Si4- atoms. There are a spread of Sc–Si bond distances ranging from 2.74–2.91 Å. In the second Sc2+ site, Sc2+ is bonded to six Si4- atoms to form ScSi6 pentagonal pyramids that share corners with two equivalent ScSi6 pentagonal pyramids, a cornercorner with one ReSi4 tetrahedra, edges with three equivalent ScSi6 pentagonal pyramids, an edgeedge with one ReSi4 tetrahedra, and a faceface with one ReSi4 tetrahedra. There are a spread of Sc–Si bond distances ranging from 2.75–2.95 Å. In the third Sc2+ site, Sc2+ is bonded in a 5-coordinate geometry to six Si4- atoms. There are a spread of Sc–Si bond distances ranging from 2.75–3.33 Å. There are two inequivalent Re3+ sites. In the first Re3+ site, Re3+ is bonded to four Si4- atoms to form distorted ReSi4 tetrahedra that share a cornercorner with one ScSi6 pentagonal pyramid, an edgeedge with one ScSi6 pentagonal pyramid, edges with two equivalent ReSi4 tetrahedra, and a faceface with one ScSi6 pentagonal pyramid. There are a spread of Re–Si bond distances ranging from 2.40–2.46 Å. In the second Re3+ site, Re3+ is bonded in a rectangular see-saw-like geometry to four Si4- atoms. There are a spread of Re–Si bond distances ranging from 2.47–2.59 Å. There are four inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 10-coordinate geometry to six Sc2+, two equivalent Re3+, and two equivalent Si4- atoms. There are one shorter (2.58 Å) and one longer (2.70 Å) Si–Si bond lengths. In the second Si4- site, Si4- is bonded in a 10-coordinate geometry to six Sc2+, two equivalent Re3+, and two equivalent Si4- atoms. In the third Si4- site, Si4- is bonded in a 9-coordinate geometry to five Sc2+ and four Re3+ atoms. In the fourth Si4- site, Si4- is bonded in a 8-coordinate geometry to six Sc2+ and two equivalent Re3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ScRe2Si3 by Materials Project

ScRe2Si3 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded in a 8-coordinate geometry to eight Si4- atoms. There are a spread of Sc–Si bond distances ranging from 2.80–3.08 Å. In the second Sc3+ site, Sc3+ is bonded in a 8-coordinate geometry to eight Si4- atoms. There are a spread of Sc–Si bond distances ranging from 2.78–3.04 Å. There are six inequivalent Re+4.50+ sites. In the first Re+4.50+ site, Re+4.50+ is bonded to six Si4- atoms to form a mixture of distorted face, edge, and corner-sharing ReSi6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 47–48°. There are a spread of Re–Si bond distances ranging from 2.46–2.59 Å. In the second Re+4.50+ site, Re+4.50+ is bonded in a distorted hexagonal planar geometry to six Si4- atoms. There are a spread of Re–Si bond distances ranging from 2.47–2.61 Å. In the third Re+4.50+ site, Re+4.50+ is bonded in a 7-coordinate geometry to seven Si4- atoms. There are a spread of Re–Si bond distances ranging from 2.44–2.70 Å. In the fourth Re+4.50+ site, Re+4.50+ is bonded in a 7-coordinate geometry to seven Si4- atoms. There are a spread of Re–Si bond distances ranging from 2.43–2.69 Å. In the fifth Re+4.50+ site, Re+4.50+ is bonded to six Si4- atoms to form a mixture of distorted face and corner-sharing ReSi6 octahedra. There are a spread of Re–Si bond distances ranging from 2.39–2.60 Å. In the sixth Re+4.50+ site, Re+4.50+ is bonded to six Si4- atoms to form a mixture of distorted face and corner-sharing ReSi6 octahedra. There are a spread of Re–Si bond distances ranging from 2.41–2.59 Å. There are nine inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 8-coordinate geometry to two equivalent Sc3+, five Re+4.50+, and one Si4- atom. The Si–Si bond length is 2.75 Å. In the second Si4- site, Si4- is bonded in a 8-coordinate geometry to two equivalent Sc3+, five Re+4.50+, and one Si4- atom. The Si–Si bond length is 2.71 Å. In the third Si4- site, Si4- is bonded in a 10-coordinate geometry to four Sc3+, four Re+4.50+, and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.61 Å. In the fourth Si4- site, Si4- is bonded in a 8-coordinate geometry to two equivalent Sc3+, four Re+4.50+, and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.64 Å. In the fifth Si4- site, Si4- is bonded in a 8-coordinate geometry to two equivalent Sc3+, four Re+4.50+, and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.63 Å. In the sixth Si4- site, Si4- is bonded in a 9-coordinate geometry to two equivalent Sc3+, four Re+4.50+, and three Si4- atoms. Both Si–Si bond lengths are 2.62 Å. In the seventh Si4- site, Si4- is bonded in a 10-coordinate geometry to three Sc3+, four Re+4.50+, and three Si4- atoms. There are one shorter (2.61 Å) and one longer (2.86 Å) Si–Si bond lengths. In the eighth Si4- site, Si4- is bonded in a 9-coordinate geometry to three Sc3+, four Re+4.50+, and two Si4- atoms. In the ninth Si4- site, Si4- is bonded in a 9-coordinate geometry to two equivalent Sc3+, four Re+4.50+, and three Si4- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc3Re2Si3 by Materials Project

Sc3Re2Si3 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are six inequivalent Sc2+ sites. In the first Sc2+ site, Sc2+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are a spread of Sc–Si bond distances ranging from 2.53–2.77 Å. In the second Sc2+ site, Sc2+ is bonded to six Si4- atoms to form ScSi6 pentagonal pyramids that share corners with five ScSi6 pentagonal pyramids, a cornercorner with one ScSi5 trigonal bipyramid, an edgeedge with one ScSi6 pentagonal pyramid, an edgeedge with one ScSi5 trigonal bipyramid, and faces with two equivalent ScSi6 pentagonal pyramids. There are a spread of Sc–Si bond distances ranging from 2.80–2.88 Å. In the third Sc2+ site, Sc2+ is bonded to six Si4- atoms to form distorted ScSi6 pentagonal pyramids that share corners with five ScSi6 pentagonal pyramids, corners with two equivalent ScSi5 trigonal bipyramids, an edgeedge with one ScSi6 pentagonal pyramid, and faces with two equivalent ScSi6 pentagonal pyramids. There are a spread of Sc–Si bond distances ranging from 2.77–2.95 Å. In the fourth Sc2+ site, Sc2+ is bonded in a 4-coordinate geometry to four Si4- atoms. There are a spread of Sc–Si bond distances ranging from 2.77–2.95 Å. In the fifth Sc2+ site, Sc2+ is bonded in a 4-coordinate geometry to four Si4- atoms. There are a spread of Sc–Si bond distances ranging from 2.68–3.08 Å. In the sixth Sc2+ site, Sc2+ is bonded to five Si4- atoms to form distorted ScSi5 trigonal bipyramids that share corners with three ScSi6 pentagonal pyramids, an edgeedge with one ScSi6 pentagonal pyramid, and an edgeedge with one ScSi5 trigonal bipyramid. There are a spread of Sc–Si bond distances ranging from 2.77–3.07 Å. There are four inequivalent Re3+ sites. In the first Re3+ site, Re3+ is bonded in a distorted square co-planar geometry to four Si4- atoms. There are a spread of Re–Si bond distances ranging from 2.45–2.50 Å. In the second Re3+ site, Re3+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are a spread of Re–Si bond distances ranging from 2.40–2.52 Å. In the third Re3+ site, Re3+ is bonded in a bent 150 degrees geometry to two equivalent Si4- atoms. There are one shorter (2.45 Å) and one longer (2.47 Å) Re–Si bond lengths. In the fourth Re3+ site, Re3+ is bonded in a 6-coordinate geometry to six Si4- atoms. There are a spread of Re–Si bond distances ranging from 2.41–2.70 Å. There are eight inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 10-coordinate geometry to six Sc2+, two equivalent Re3+, and two equivalent Si4- atoms. There are one shorter (2.63 Å) and one longer (2.67 Å) Si–Si bond lengths. In the second Si4- site, Si4- is bonded in a 1-coordinate geometry to four Sc2+, three Re3+, and two Si4- atoms. There are one shorter (2.45 Å) and one longer (2.55 Å) Si–Si bond lengths. In the third Si4- site, Si4- is bonded in a 10-coordinate geometry to six Sc2+, two equivalent Re3+, and two equivalent Si4- atoms. In the fourth Si4- site, Si4- is bonded in a 9-coordinate geometry to six Sc2+, two equivalent Re3+, and one Si4- atom. In the fifth Si4- site, Si4- is bonded in a 8-coordinate geometry to four Sc2+ and four Re3+ atoms. In the sixth Si4- site, Si4- is bonded in a 9-coordinate geometry to four Sc2+, four Re3+, and one Si4- atom. In the seventh Si4- site, Si4- is bonded in a 10-coordinate geometry to six Sc2+, two equivalent Re3+, and two equivalent Si4- atoms. There are one shorter (2.63 Å) and one longer (2.66 Å) Si–Si bond lengths. In the eighth Si4- site, Si4- is bonded in a 10-coordinate geometry to six Sc2+, two equivalent Re3+, and two equivalent Si4- atoms.

36 MATERIALS SCIENCE↗