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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Sc2Te by Materials Project

Sc2Te crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are six inequivalent Sc sites. In the first Sc site, Sc is bonded in a 2-coordinate geometry to two Te atoms. There are one shorter (2.98 Å) and one longer (3.16 Å) Sc–Te bond lengths. In the second Sc site, Sc is bonded in a 4-coordinate geometry to four Te atoms. There are two shorter (2.99 Å) and two longer (3.01 Å) Sc–Te bond lengths. In the third Sc site, Sc is bonded to five Te atoms to form a mixture of distorted corner and edge-sharing ScTe5 trigonal bipyramids. There are a spread of Sc–Te bond distances ranging from 2.94–2.98 Å. In the fourth Sc site, Sc is bonded in a 3-coordinate geometry to three Te atoms. There are one shorter (2.94 Å) and two longer (2.96 Å) Sc–Te bond lengths. In the fifth Sc site, Sc is bonded to five Te atoms to form a mixture of distorted corner and edge-sharing ScTe5 square pyramids. There are one shorter (2.87 Å) and four longer (2.93 Å) Sc–Te bond lengths. In the sixth Sc site, Sc is bonded in a 5-coordinate geometry to five Te atoms. There are a spread of Sc–Te bond distances ranging from 2.97–3.32 Å. There are three inequivalent Te sites. In the first Te site, Te is bonded in a 9-coordinate geometry to nine Sc atoms. In the second Te site, Te is bonded in a 8-coordinate geometry to eight Sc atoms. In the third Te site, Te is bonded to seven Sc atoms to form distorted edge-sharing TeSc7 pentagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc2Te(SeO5)2 by Materials Project

Sc2Te(SeO5)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to seven O2- atoms to form ScO7 pentagonal bipyramids that share a cornercorner with one ScO6 octahedra, corners with two equivalent SeO4 tetrahedra, and an edgeedge with one ScO6 octahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Sc–O bond distances ranging from 2.00–2.34 Å. In the second Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share a cornercorner with one ScO7 pentagonal bipyramid, corners with two equivalent SeO4 tetrahedra, and an edgeedge with one ScO7 pentagonal bipyramid. There are a spread of Sc–O bond distances ranging from 2.11–2.17 Å. Te4+ is bonded in a 4-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.86–1.93 Å. There are two inequivalent Se5+ sites. In the first Se5+ site, Se5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.70–1.75 Å. In the second Se5+ site, Se5+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with two equivalent ScO6 octahedra and corners with two equivalent ScO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 39–51°. There is three shorter (1.67 Å) and one longer (1.69 Å) Se–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Sc3+ and one Se5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Sc3+ and one Se5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Sc3+ and one Se5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Sc3+ and one Se5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sc3+ and one Se5+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to two Sc3+ and one Te4+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one Se5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one Te4+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Sc3+ and one Se5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one Te4+ atom.

36 MATERIALS SCIENCE↗