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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on La3CuS3O2 by Materials Project

La3CuO2S3 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two La3CuO2S3 sheets oriented in the (0, 1, 0) direction. there are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a distorted single-bond geometry to three equivalent S2- and one O2- atom. There are two shorter (2.92 Å) and one longer (3.10 Å) La–S bond lengths. The La–O bond length is 2.34 Å. In the second La3+ site, La3+ is bonded in a 3-coordinate geometry to one S2- and three O2- atoms. The La–S bond length is 2.94 Å. There are one shorter (2.31 Å) and two longer (2.40 Å) La–O bond lengths. In the third La3+ site, La3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.52 Å. Cu1+ is bonded to four S2- atoms to form corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.30–2.38 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to one Cu1+ atom. In the second S2- site, S2- is bonded in a 6-coordinate geometry to four La3+ and two equivalent Cu1+ atoms. In the third S2- site, S2- is bonded in a 1-coordinate geometry to one Cu1+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four La3+ atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra. In the second O2- site, O2- is bonded to four La3+ atoms to form a mixture of distorted edge and corner-sharing OLa4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaCuSO by Materials Project

(LaO)CuS is Parent of FeAs superconductors structured and crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of one CuS sheet oriented in the (0, 0, 1) direction and one LaO sheet oriented in the (0, 0, 1) direction. In the CuS sheet, Cu1+ is bonded to four equivalent S2- atoms to form a mixture of corner and edge-sharing CuS4 tetrahedra. All Cu–S bond lengths are 2.42 Å. S2- is bonded in a 4-coordinate geometry to four equivalent Cu1+ atoms. In the LaO sheet, La3+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All La–O bond lengths are 2.36 Å. O2- is bonded to four equivalent La3+ atoms to form a mixture of corner and edge-sharing OLa4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2CuS2O by Materials Project

La2CuS2O crystallizes in the tetragonal P4/mmm space group. The structure is one-dimensional and consists of one La2CuS2O ribbon oriented in the (0, 0, 1) direction. La+2.50+ is bonded in a linear geometry to one S2- and one O2- atom. The La–S bond length is 2.57 Å. The La–O bond length is 2.13 Å. Cu1+ is bonded in a linear geometry to two equivalent S2- atoms. Both Cu–S bond lengths are 2.09 Å. S2- is bonded in a linear geometry to one La+2.50+ and one Cu1+ atom. O2- is bonded in a linear geometry to two equivalent La+2.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La5Cu6S7O4 by Materials Project

La5Cu6O4S7 crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. there are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 2-coordinate geometry to six S2- and two equivalent O2- atoms. There are a spread of La–S bond distances ranging from 2.97–3.24 Å. There are one shorter (2.34 Å) and one longer (2.35 Å) La–O bond lengths. In the second La3+ site, La3+ is bonded in a 4-coordinate geometry to two equivalent S2- and four equivalent O2- atoms. Both La–S bond lengths are 3.20 Å. All La–O bond lengths are 2.38 Å. In the third La3+ site, La3+ is bonded in a 4-coordinate geometry to three S2- and four O2- atoms. There are one shorter (3.05 Å) and two longer (3.22 Å) La–S bond lengths. There are a spread of La–O bond distances ranging from 2.34–2.44 Å. There are four inequivalent Cu+1.17+ sites. In the first Cu+1.17+ site, Cu+1.17+ is bonded to four S2- atoms to form a mixture of corner and edge-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.32–2.46 Å. In the second Cu+1.17+ site, Cu+1.17+ is bonded to four S2- atoms to form a mixture of corner and edge-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.32–2.46 Å. In the third Cu+1.17+ site, Cu+1.17+ is bonded to four S2- atoms to form a mixture of corner and edge-sharing CuS4 tetrahedra. There are two shorter (2.39 Å) and two longer (2.40 Å) Cu–S bond lengths. In the fourth Cu+1.17+ site, Cu+1.17+ is bonded to four S2- atoms to form a mixture of corner and edge-sharing CuS4 tetrahedra. There are two shorter (2.39 Å) and two longer (2.40 Å) Cu–S bond lengths. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a 12-coordinate geometry to four Cu+1.17+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent La3+ and four Cu+1.17+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to four La3+ and four Cu+1.17+ atoms. In the fourth S2- site, S2- is bonded in a 7-coordinate geometry to three La3+ and four Cu+1.17+ atoms. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to four equivalent La3+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four La3+ atoms to form a mixture of corner and edge-sharing OLa4 tetrahedra. In the second O2- site, O2- is bonded to four La3+ atoms to form a mixture of corner and edge-sharing OLa4 tetrahedra.

36 MATERIALS SCIENCE↗