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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Yb2Se3 by Materials Project

Yb2Se3 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. there are three inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Yb–Se bond distances ranging from 2.92–3.41 Å. In the second Yb3+ site, Yb3+ is bonded to eight Se2- atoms to form distorted edge-sharing YbSe8 hexagonal bipyramids. There are a spread of Yb–Se bond distances ranging from 2.99–3.14 Å. In the third Yb3+ site, Yb3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Yb–Se bond distances ranging from 2.94–3.42 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to six Yb3+ atoms to form a mixture of distorted face, edge, and corner-sharing SeYb6 octahedra. The corner-sharing octahedra tilt angles range from 25–43°. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to five Yb3+ and one Se2- atom. The Se–Se bond length is 2.45 Å. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to five Yb3+ and one Se2- atom. The Se–Se bond length is 2.42 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb2Se3 by Materials Project

Yb2Se3 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. there are two inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing YbSe6 octahedra. The corner-sharing octahedra tilt angles range from 2–17°. There are a spread of Yb–Se bond distances ranging from 2.89–3.00 Å. In the second Yb3+ site, Yb3+ is bonded to six Se2- atoms to form a mixture of distorted edge and corner-sharing YbSe6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of Yb–Se bond distances ranging from 2.91–3.00 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted see-saw-like geometry to four Yb3+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to four Yb3+ and one Se2- atom. The Se–Se bond length is 2.43 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb2Se3 by Materials Project

Yb2Se3 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. there are two inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded to six Se2- atoms to form a mixture of distorted edge and corner-sharing YbSe6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of Yb–Se bond distances ranging from 2.84–2.99 Å. In the second Yb3+ site, Yb3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing YbSe6 octahedra. The corner-sharing octahedra tilt angles range from 6–29°. There are a spread of Yb–Se bond distances ranging from 2.89–3.02 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to four Yb3+ and one Se2- atom. The Se–Se bond length is 2.38 Å. In the second Se2- site, Se2- is bonded in a see-saw-like geometry to four Yb3+ atoms.

36 MATERIALS SCIENCE↗