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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on YbSe by Materials Project

YbSe is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Yb2+ is bonded to six equivalent Se2- atoms to form a mixture of edge and corner-sharing YbSe6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Yb–Se bond lengths are 2.96 Å. Se2- is bonded to six equivalent Yb2+ atoms to form a mixture of edge and corner-sharing SeYb6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb3Se4 by Materials Project

Yb3Se4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Yb+2.67+ sites. In the first Yb+2.67+ site, Yb+2.67+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Yb–Se bond distances ranging from 2.90–3.22 Å. In the second Yb+2.67+ site, Yb+2.67+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing YbSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–84°. There are a spread of Yb–Se bond distances ranging from 2.85–3.08 Å. In the third Yb+2.67+ site, Yb+2.67+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing YbSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–84°. There are a spread of Yb–Se bond distances ranging from 2.86–3.00 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to five Yb+2.67+ and one Se2- atom. The Se–Se bond length is 2.65 Å. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to five Yb+2.67+ and one Se2- atom. In the third Se2- site, Se2- is bonded to five Yb+2.67+ atoms to form a mixture of distorted corner and edge-sharing SeYb5 trigonal bipyramids. In the fourth Se2- site, Se2- is bonded to five Yb+2.67+ atoms to form a mixture of corner and edge-sharing SeYb5 trigonal bipyramids.

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 Yb5Se7 by Materials Project

Yb5Se7 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are five inequivalent Yb+2.80+ sites. In the first Yb+2.80+ site, Yb+2.80+ is bonded to six Se2- atoms to form YbSe6 octahedra that share corners with three YbSe6 octahedra, corners with two equivalent YbSe7 pentagonal bipyramids, edges with five YbSe6 octahedra, and edges with five YbSe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 0–79°. There are a spread of Yb–Se bond distances ranging from 2.79–3.05 Å. In the second Yb+2.80+ site, Yb+2.80+ is bonded to six Se2- atoms to form YbSe6 octahedra that share corners with three YbSe6 octahedra, corners with two equivalent YbSe7 pentagonal bipyramids, edges with five YbSe6 octahedra, and edges with five YbSe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 0–79°. There are a spread of Yb–Se bond distances ranging from 2.79–3.05 Å. In the third Yb+2.80+ site, Yb+2.80+ is bonded to seven Se2- atoms to form distorted YbSe7 pentagonal bipyramids that share corners with six YbSe6 octahedra, a cornercorner with one YbSe7 pentagonal bipyramid, edges with six YbSe6 octahedra, and faces with two equivalent YbSe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 5–50°. There are a spread of Yb–Se bond distances ranging from 2.86–3.33 Å. In the fourth Yb+2.80+ site, Yb+2.80+ is bonded to seven Se2- atoms to form distorted YbSe7 pentagonal bipyramids that share corners with six YbSe6 octahedra, a cornercorner with one YbSe7 pentagonal bipyramid, edges with six YbSe6 octahedra, and faces with two equivalent YbSe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 5–49°. There are a spread of Yb–Se bond distances ranging from 2.86–3.34 Å. In the fifth Yb+2.80+ site, Yb+2.80+ is bonded to six Se2- atoms to form YbSe6 octahedra that share corners with two YbSe6 octahedra, corners with eight YbSe7 pentagonal bipyramids, edges with two equivalent YbSe6 octahedra, and edges with two YbSe7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 79°. There are a spread of Yb–Se bond distances ranging from 2.80–3.01 Å. There are seven inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to five Yb+2.80+ and one Se2- atom. The Se–Se bond length is 2.45 Å. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to five Yb+2.80+ and one Se2- atom. The Se–Se bond length is 2.45 Å. In the third Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four Yb+2.80+ atoms. In the fourth Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four Yb+2.80+ atoms. In the fifth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Yb+2.80+ and one Se2- atom. In the sixth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Yb+2.80+ and one Se2- atom. In the seventh Se2- site, Se2- is bonded to six Yb+2.80+ atoms to form edge-sharing SeYb6 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb3Se4 by Materials Project

Yb3Se4 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are three inequivalent Yb+2.67+ sites. In the first Yb+2.67+ site, Yb+2.67+ 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 1–3°. There are four shorter (2.93 Å) and two longer (2.95 Å) Yb–Se bond lengths. In the second Yb+2.67+ site, Yb+2.67+ is bonded to six Se2- atoms to form edge-sharing YbSe6 octahedra. There are four shorter (2.87 Å) and two longer (2.91 Å) Yb–Se bond lengths. In the third Yb+2.67+ site, Yb+2.67+ 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 1–3°. There are four shorter (2.93 Å) and two longer (2.95 Å) Yb–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to five Yb+2.67+ atoms to form a mixture of edge and corner-sharing SeYb5 square pyramids. In the second Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four Yb+2.67+ atoms.

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↗
DOE OSTI2020

Materials Data on Yb29Se32 by Materials Project

Yb29Se32 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are seven inequivalent Yb+2.21+ sites. In the first Yb+2.21+ site, Yb+2.21+ 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 1–3°. There are a spread of Yb–Se bond distances ranging from 2.92–2.98 Å. In the second Yb+2.21+ site, Yb+2.21+ 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 1–2°. There are four shorter (2.95 Å) and two longer (2.96 Å) Yb–Se bond lengths. In the third Yb+2.21+ site, Yb+2.21+ 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 1–3°. There are a spread of Yb–Se bond distances ranging from 2.92–2.98 Å. In the fourth Yb+2.21+ site, Yb+2.21+ 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 1–2°. All Yb–Se bond lengths are 2.95 Å. In the fifth Yb+2.21+ site, Yb+2.21+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing YbSe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Yb–Se bond distances ranging from 2.89–2.97 Å. In the sixth Yb+2.21+ site, Yb+2.21+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing YbSe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Yb–Se bond distances ranging from 2.90–2.95 Å. In the seventh Yb+2.21+ site, Yb+2.21+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing YbSe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.93 Å) and two longer (2.94 Å) Yb–Se bond lengths. There are seven inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to six Yb+2.21+ atoms to form SeYb6 octahedra that share corners with two equivalent SeYb6 octahedra, corners with four SeYb5 square pyramids, edges with eight SeYb6 octahedra, and edges with four SeYb5 square pyramids. The corner-sharing octahedral tilt angles are 0°. In the second Se2- site, Se2- is bonded to five Yb+2.21+ atoms to form SeYb5 square pyramids that share a cornercorner with one SeYb6 octahedra, corners with eight SeYb5 square pyramids, edges with five SeYb6 octahedra, and edges with three SeYb5 square pyramids. The corner-sharing octahedral tilt angles are 2°. In the third Se2- site, Se2- is bonded to five Yb+2.21+ atoms to form SeYb5 square pyramids that share corners with two equivalent SeYb6 octahedra, corners with seven SeYb5 square pyramids, edges with six SeYb6 octahedra, and edges with two equivalent SeYb5 square pyramids. The corner-sharing octahedral tilt angles are 3°. In the fourth Se2- site, Se2- is bonded to five Yb+2.21+ atoms to form SeYb5 square pyramids that share corners with two equivalent SeYb6 octahedra, corners with seven SeYb5 square pyramids, edges with six SeYb6 octahedra, and edges with two equivalent SeYb5 square pyramids. The corner-sharing octahedral tilt angles are 2°. In the fifth Se2- site, Se2- is bonded to five Yb+2.21+ atoms to form SeYb5 square pyramids that share a cornercorner with one SeYb6 octahedra, corners with eight SeYb5 square pyramids, edges with four equivalent SeYb6 octahedra, and edges with four equivalent SeYb5 square pyramids. The corner-sharing octahedral tilt angles are 0°. In the sixth Se2- site, Se2- is bonded to six Yb+2.21+ atoms to form SeYb6 octahedra that share a cornercorner with one SeYb6 octahedra, corners with five SeYb5 square pyramids, edges with eight SeYb6 octahedra, and edges with four equivalent SeYb5 square pyramids. The corner-sharing octahedral tilt angles are 0°. In the seventh Se2- site, Se2- is bonded to six Yb+2.21+ atoms to form SeYb6 octahedra that share corners with six equivalent SeYb6 octahedra, edges with three SeYb6 octahedra, and edges with nine SeYb5 square pyramids. The corner-sharing octahedra tilt angles range from 0–2°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YbSe2 by Materials Project

YbSe2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Yb3+ is bonded in a 9-coordinate geometry to nine Se+1.50- atoms. There are a spread of Yb–Se bond distances ranging from 2.91–3.24 Å. There are two inequivalent Se+1.50- sites. In the first Se+1.50- site, Se+1.50- is bonded in a 8-coordinate geometry to four equivalent Yb3+ and four equivalent Se+1.50- atoms. All Se–Se bond lengths are 2.82 Å. In the second Se+1.50- site, Se+1.50- is bonded to five equivalent Yb3+ atoms to form a mixture of distorted edge and corner-sharing SeYb5 trigonal bipyramids.

36 MATERIALS SCIENCE↗