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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Lu2S3 by Materials Project

Lu2S3 is Corundum structured and crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Lu3+ is bonded to six equivalent S2- atoms to form a mixture of edge, face, and corner-sharing LuS6 octahedra. The corner-sharing octahedra tilt angles range from 47–60°. There are three shorter (2.66 Å) and three longer (2.73 Å) Lu–S bond lengths. S2- is bonded to four equivalent Lu3+ atoms to form a mixture of distorted edge and corner-sharing SLu4 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu2S3 by Materials Project

Lu2S3 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 S2- atoms. There are a spread of Lu–S bond distances ranging from 2.66–3.18 Å. In the second Lu3+ site, Lu3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Lu–S bond distances ranging from 2.68–2.99 Å. In the third Lu3+ site, Lu3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Lu–S bond distances ranging from 2.70–3.06 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to six Lu3+ atoms. In the second S2- site, S2- is bonded to five Lu3+ atoms to form a mixture of distorted edge, face, and corner-sharing SLu5 trigonal bipyramids. In the third S2- site, S2- is bonded in a 5-coordinate geometry to five Lu3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu2S3 by Materials Project

Lu2S3 is Stibnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to seven S2- atoms to form a mixture of distorted corner and edge-sharing LuS7 pentagonal bipyramids. There are a spread of Lu–S bond distances ranging from 2.69–2.77 Å. In the second Lu3+ site, Lu3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Lu–S bond distances ranging from 2.76–2.81 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to five Lu3+ atoms to form a mixture of distorted corner and edge-sharing SLu5 trigonal bipyramids. In the second S2- site, S2- is bonded to five Lu3+ atoms to form a mixture of distorted corner and edge-sharing SLu5 square pyramids. In the third S2- site, S2- is bonded in a 4-coordinate geometry to four Lu3+ atoms.

36 MATERIALS SCIENCE↗