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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Sr(DySe2)2 by Materials Project

Sr(DySe2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Sr–Se bond distances ranging from 3.23–3.45 Å. There are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing DySe6 octahedra. The corner-sharing octahedra tilt angles range from 48–64°. There are a spread of Dy–Se bond distances ranging from 2.85–2.90 Å. In the second Dy3+ site, Dy3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing DySe6 octahedra. The corner-sharing octahedra tilt angles range from 48–64°. There are a spread of Dy–Se bond distances ranging from 2.81–2.90 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Sr2+ and three equivalent Dy3+ atoms to form a mixture of distorted edge and corner-sharing SeSr2Dy3 trigonal bipyramids. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Sr2+ and three Dy3+ atoms. In the third Se2- site, Se2- is bonded to two equivalent Sr2+ and three equivalent Dy3+ atoms to form a mixture of distorted edge and corner-sharing SeSr2Dy3 square pyramids. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Sr2+ and three Dy3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DySe2 by Materials Project

DySe2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Dy3+ is bonded in a 9-coordinate geometry to nine Se+1.50- atoms. There are a spread of Dy–Se bond distances ranging from 2.97–3.06 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 Dy3+ 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 Dy3+ atoms to form a mixture of distorted corner and edge-sharing SeDy5 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba(DySe2)2 by Materials Project

Ba(DySe2)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 3.34–3.54 Å. There are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing DySe6 octahedra. The corner-sharing octahedra tilt angles range from 48–61°. There are a spread of Dy–Se bond distances ranging from 2.84–2.91 Å. In the second Dy3+ site, Dy3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing DySe6 octahedra. The corner-sharing octahedra tilt angles range from 48–61°. There are a spread of Dy–Se bond distances ranging from 2.84–2.93 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Dy3+ atoms. In the second Se2- site, Se2- is bonded to two equivalent Ba2+ and three equivalent Dy3+ atoms to form a mixture of distorted edge and corner-sharing SeBa2Dy3 square pyramids. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Dy3+ atoms. In the fourth Se2- site, Se2- is bonded to two equivalent Ba2+ and three equivalent Dy3+ atoms to form a mixture of distorted edge and corner-sharing SeBa2Dy3 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Eu(DySe2)2 by Materials Project

EuDy2Se4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing DySe6 octahedra. The corner-sharing octahedra tilt angles range from 48–65°. There are a spread of Dy–Se bond distances ranging from 2.81–2.90 Å. In the second Dy3+ site, Dy3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing DySe6 octahedra. The corner-sharing octahedra tilt angles range from 48–65°. There are a spread of Dy–Se bond distances ranging from 2.84–2.89 Å. Eu2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Eu–Se bond distances ranging from 3.19–3.44 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to three Dy3+ and two equivalent Eu2+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to three Dy3+ and two equivalent Eu2+ atoms. In the third Se2- site, Se2- is bonded to three equivalent Dy3+ and two equivalent Eu2+ atoms to form distorted edge-sharing SeEu2Dy3 square pyramids. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to three equivalent Dy3+ and two equivalent Eu2+ atoms.

36 MATERIALS SCIENCE↗