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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Sc2(SeO4)3 by Materials Project

Sc2(SeO4)3 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 six O2- atoms to form ScO6 octahedra that share corners with six SeO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 2.08–2.16 Å. In the second Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with six SeO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 2.07–2.14 Å. There are three inequivalent Se6+ sites. In the first Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with four ScO6 octahedra. The corner-sharing octahedra tilt angles range from 26–44°. There is three shorter (1.66 Å) and one longer (1.67 Å) Se–O bond length. In the second Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with four ScO6 octahedra. The corner-sharing octahedra tilt angles range from 30–43°. There is two shorter (1.66 Å) and two longer (1.67 Å) Se–O bond length. In the third Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with four ScO6 octahedra. The corner-sharing octahedra tilt angles range from 17–41°. There is two shorter (1.66 Å) and two longer (1.67 Å) Se–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sc3+ and one Se6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one Se6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one Se6+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one Se6+ atom. In the fifth O2- site, O2- is bonded in a linear geometry to one Sc3+ and one Se6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sc3+ and one Se6+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one Se6+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one Se6+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one Se6+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one Se6+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one Se6+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one Se6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc2(SeO3)3 by Materials Project

Sc2(SeO3)3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Sc3+ is bonded to six O2- atoms to form distorted face-sharing ScO6 octahedra. There are three shorter (2.04 Å) and three longer (2.22 Å) Sc–O bond lengths. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.71 Å) and one longer (1.76 Å) Se–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one Se4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Sc3+ and one Se4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc2Se3O10 by Materials Project

Sc2Se3O10 crystallizes in the orthorhombic P2_12_12_1 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 distorted edge-sharing ScO7 pentagonal bipyramids. There are a spread of Sc–O bond distances ranging from 2.09–2.60 Å. In the second Sc3+ site, Sc3+ is bonded to seven O2- atoms to form distorted edge-sharing ScO7 pentagonal bipyramids. There are a spread of Sc–O bond distances ranging from 2.06–2.34 Å. There are three inequivalent Se+4.67+ sites. In the first Se+4.67+ site, Se+4.67+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.69–1.76 Å. In the second Se+4.67+ site, Se+4.67+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.71–1.75 Å. In the third Se+4.67+ site, Se+4.67+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.71–1.73 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Sc3+ and one Se+4.67+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Sc3+ and one Se+4.67+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Sc3+ and one Se+4.67+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one Se+4.67+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sc3+ and one Se+4.67+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Sc3+ and one Se+4.67+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one Se+4.67+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Sc3+ and one Se+4.67+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one Sc3+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one Se+4.67+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc(SeO3)3 by Materials Project

Sc(SeO3)3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Sc2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Sc–O bond distances ranging from 2.10–2.12 Å. There are three inequivalent Se+5.33+ sites. In the first Se+5.33+ site, Se+5.33+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.66–1.71 Å. In the second Se+5.33+ site, Se+5.33+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.66 Å) and two longer (1.70 Å) Se–O bond length. In the third Se+5.33+ site, Se+5.33+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.68 Å) and two longer (1.70 Å) Se–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Se+5.33+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc2+ and one Se+5.33+ atom. In the third O2- site, O2- is bonded in a linear geometry to one Sc2+ and one Se+5.33+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Se+5.33+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sc2+ and one Se+5.33+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc2+ and one Se+5.33+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Se+5.33+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc2+ and one Se+5.33+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc2+ and one Se+5.33+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc2Se3O10 by Materials Project

Sc2Se3O10 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 corners with two equivalent SeO4 tetrahedra and edges with two equivalent ScO7 pentagonal bipyramids. There are a spread of Sc–O bond distances ranging from 2.04–2.28 Å. In the second Sc3+ site, Sc3+ is bonded to seven O2- atoms to form distorted ScO7 pentagonal bipyramids that share corners with two equivalent SeO4 tetrahedra and edges with two equivalent ScO7 pentagonal bipyramids. There are a spread of Sc–O bond distances ranging from 2.11–2.63 Å. There are three inequivalent Se+4.67+ sites. In the first Se+4.67+ site, Se+4.67+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.69–1.76 Å. In the second Se+4.67+ site, Se+4.67+ 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 third Se+4.67+ site, Se+4.67+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with four ScO7 pentagonal bipyramids. There is three shorter (1.66 Å) and one longer (1.68 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 Se+4.67+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Sc3+ and one Se+4.67+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Sc3+ and one Se+4.67+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Sc3+ and one Se+4.67+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sc3+ and one Se+4.67+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Sc3+ and one Se+4.67+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one Se+4.67+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one Se+4.67+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one Se+4.67+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Sc3+ and one Se+4.67+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc(SeO5)2 by Materials Project

Sc(SeO4)2O2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two water molecules and one Sc(SeO4)2 sheet oriented in the (0, 0, 1) direction. In the Sc(SeO4)2 sheet, Sc is bonded to six O atoms to form ScO6 octahedra that share corners with six equivalent SeO4 tetrahedra. There are two shorter (2.09 Å) and four longer (2.12 Å) Sc–O bond lengths. Se is bonded to four O atoms to form SeO4 tetrahedra that share corners with three equivalent ScO6 octahedra. The corner-sharing octahedra tilt angles range from 33–45°. There is two shorter (1.67 Å) and two longer (1.68 Å) Se–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Sc and one Se atom. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one Sc and one Se atom. In the third O site, O is bonded in a single-bond geometry to one Se atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Sc and one Se atom.

36 MATERIALS SCIENCE↗