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Materials Data on LuSe by Materials Project

LuSe is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Lu is bonded to six equivalent Se atoms to form a mixture of corner and edge-sharing LuSe6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Lu–Se bond lengths are 2.82 Å. Se is bonded to six equivalent Lu atoms to form a mixture of corner and edge-sharing SeLu6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗

Materials Data on Lu2Se3 by Materials Project

Lu2Se3 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. there are three inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Lu–Se bond distances ranging from 2.81–3.24 Å. In the second Lu3+ site, Lu3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Lu–Se bond distances ranging from 2.82–3.13 Å. In the third Lu3+ site, Lu3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Lu–Se bond distances ranging from 2.83–3.20 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to five Lu3+ atoms to form a mixture of distorted edge, face, and corner-sharing SeLu5 square pyramids. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to six Lu3+ atoms. In the third Se2- site, Se2- is bonded to five Lu3+ atoms to form a mixture of distorted edge, face, and corner-sharing SeLu5 square pyramids.

36 MATERIALS SCIENCE↗

Materials Data on LuSe2 by Materials Project

LuSe2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Lu3+ is bonded in a 9-coordinate geometry to nine Se+1.50- atoms. There are a spread of Lu–Se bond distances ranging from 2.90–3.02 Å. There are two inequivalent Se+1.50- sites. In the first Se+1.50- site, Se+1.50- is bonded to five equivalent Lu3+ atoms to form a mixture of distorted edge and corner-sharing SeLu5 trigonal bipyramids. In the second Se+1.50- site, Se+1.50- is bonded in a 8-coordinate geometry to four equivalent Lu3+ atoms.

36 MATERIALS SCIENCE↗

Materials Data on Lu2Se3 by Materials Project

Lu2Se3 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. there are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing LuSe6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Lu–Se bond distances ranging from 2.81–2.84 Å. In the second Lu3+ site, Lu3+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing LuSe6 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are a spread of Lu–Se bond distances ranging from 2.81–2.83 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four Lu3+ atoms. In the second Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four Lu3+ atoms.

36 MATERIALS SCIENCE↗