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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on YSe2 by Materials Project

YSe2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Y3+ is bonded in a 8-coordinate geometry to eight Se+1.50- atoms. There are a spread of Y–Se bond distances ranging from 2.80–3.12 Å. There are two inequivalent Se+1.50- sites. In the first Se+1.50- site, Se+1.50- is bonded to four equivalent Y3+ atoms to form a mixture of distorted edge and corner-sharing SeY4 trigonal pyramids. In the second Se+1.50- site, Se+1.50- is bonded in a 5-coordinate geometry to four equivalent Y3+ and one Se+1.50- atom. The Se–Se bond length is 2.42 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YSe2 by Materials Project

YSe2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Y3+ is bonded in a 9-coordinate geometry to nine Se+1.50- atoms. There are a spread of Y–Se bond distances ranging from 2.98–3.07 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 Y3+ and four equivalent Se+1.50- atoms. All Se–Se bond lengths are 2.88 Å. In the second Se+1.50- site, Se+1.50- is bonded to five equivalent Y3+ atoms to form a mixture of distorted corner and edge-sharing SeY5 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba(YSe2)2 by Materials Project

Ba(YSe2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.34–3.53 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing YSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–60°. There are a spread of Y–Se bond distances ranging from 2.85–2.94 Å. In the second Y3+ site, Y3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing YSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–60°. There are a spread of Y–Se bond distances ranging from 2.83–2.91 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Ba2+ and three equivalent Y3+ atoms to form a mixture of distorted edge and corner-sharing SeBa2Y3 trigonal bipyramids. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Y3+ atoms. In the third Se2- site, Se2- is bonded to two equivalent Ba2+ and three equivalent Y3+ atoms to form a mixture of distorted edge and corner-sharing SeBa2Y3 square pyramids. In the fourth Se2- site, Se2- is bonded to two equivalent Ba2+ and three Y3+ atoms to form a mixture of distorted edge and corner-sharing SeBa2Y3 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb(YSe2)2 by Materials Project

Yb(YSe2)2 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. Yb2+ is bonded to six Se2- atoms to form YbSe6 octahedra that share corners with six equivalent YSe6 octahedra, edges with two equivalent YbSe6 octahedra, and edges with six YSe6 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are two shorter (2.94 Å) and four longer (2.98 Å) Yb–Se bond lengths. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six Se2- atoms to form YSe6 octahedra that share corners with six equivalent YbSe6 octahedra, edges with two equivalent YbSe6 octahedra, and edges with six YSe6 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are two shorter (2.84 Å) and four longer (2.91 Å) Y–Se bond lengths. In the second Y3+ site, Y3+ is bonded to six Se2- atoms to form YSe6 octahedra that share edges with four equivalent YbSe6 octahedra and edges with six YSe6 octahedra. There are four shorter (2.87 Å) and two longer (2.89 Å) Y–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Yb2+ and three Y3+ atoms to form a mixture of corner and edge-sharing SeYb2Y3 square pyramids. In the second Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to one Yb2+ and three Y3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb(YSe2)2 by Materials Project

Yb(YSe2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Yb2+ is bonded to seven Se2- atoms to form distorted YbSe7 pentagonal bipyramids that share corners with eight YSe6 octahedra, edges with five YSe6 octahedra, edges with two equivalent YbSe7 pentagonal bipyramids, and faces with two equivalent YbSe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 12–66°. There are a spread of Yb–Se bond distances ranging from 2.99–3.16 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six Se2- atoms to form YSe6 octahedra that share corners with three equivalent YSe6 octahedra, corners with four equivalent YbSe7 pentagonal bipyramids, edges with six YSe6 octahedra, and an edgeedge with one YbSe7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 51–60°. There are a spread of Y–Se bond distances ranging from 2.85–2.94 Å. In the second Y3+ site, Y3+ is bonded to six Se2- atoms to form YSe6 octahedra that share corners with three equivalent YSe6 octahedra, corners with four equivalent YbSe7 pentagonal bipyramids, edges with four YSe6 octahedra, and edges with four equivalent YbSe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 51–60°. There are a spread of Y–Se bond distances ranging from 2.85–2.90 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Yb2+ and three Y3+ atoms to form a mixture of distorted edge and corner-sharing SeYb2Y3 trigonal bipyramids. In the second Se2- site, Se2- is bonded to two equivalent Yb2+ and three Y3+ atoms to form SeYb2Y3 square pyramids that share corners with two equivalent SeYb3Y2 square pyramids, corners with two equivalent SeYb2Y3 trigonal bipyramids, edges with five SeYb2Y3 square pyramids, and edges with three equivalent SeYb2Y3 trigonal bipyramids. In the third Se2- site, Se2- is bonded to three equivalent Yb2+ and two equivalent Y3+ atoms to form a mixture of edge and corner-sharing SeYb3Y2 square pyramids. In the fourth Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four Y3+ atoms.

36 MATERIALS SCIENCE↗