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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Y(CuS2)3 by Materials Project

Y(CuS2)3 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Y3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Y–S bond distances ranging from 2.62–3.16 Å. There are three inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded to four S2- atoms to form a mixture of distorted edge and corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.24–2.43 Å. In the second Cu3+ site, Cu3+ is bonded in a 2-coordinate geometry to four S2- atoms. There are a spread of Cu–S bond distances ranging from 2.24–2.77 Å. In the third Cu3+ site, Cu3+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.27–2.37 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to one Y3+, one Cu3+, and one S2- atom. The S–S bond length is 2.13 Å. In the second S2- site, S2- is bonded in a 2-coordinate geometry to one Y3+, one Cu3+, and one S2- atom. In the third S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Y3+ and one Cu3+ atom. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to one Y3+, three Cu3+, and one S2- atom. The S–S bond length is 2.13 Å. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to one Y3+ and three Cu3+ atoms. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to one Y3+, three Cu3+, and one S2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y2(CuS2)3 by Materials Project

Y2(CuS2)3 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six S2- atoms to form YS6 octahedra that share corners with two equivalent YS6 octahedra, corners with six CuS4 tetrahedra, edges with two equivalent YS6 octahedra, and edges with three CuS4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Y–S bond distances ranging from 2.64–2.90 Å. In the second Y3+ site, Y3+ is bonded to six S2- atoms to form YS6 octahedra that share corners with two equivalent YS6 octahedra, corners with six CuS4 tetrahedra, edges with two equivalent YS6 octahedra, and edges with three CuS4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Y–S bond distances ranging from 2.64–2.89 Å. There are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with four YS6 octahedra, corners with two CuS4 tetrahedra, edges with two YS6 octahedra, and edges with two CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 19–57°. There are a spread of Cu–S bond distances ranging from 2.23–2.37 Å. In the second Cu2+ site, Cu2+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with four YS6 octahedra, corners with two CuS4 tetrahedra, edges with two YS6 octahedra, and edges with two CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 19–57°. There are a spread of Cu–S bond distances ranging from 2.23–2.36 Å. In the third Cu2+ site, Cu2+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with four YS6 octahedra, corners with two CuS4 tetrahedra, edges with two YS6 octahedra, and edges with two CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 19–57°. There are a spread of Cu–S bond distances ranging from 2.23–2.34 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to two Y3+ and three Cu2+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two Y3+ and three Cu2+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to two Y3+ and three Cu2+ atoms. In the fourth S2- site, S2- is bonded in a distorted trigonal planar geometry to two equivalent Y3+ and one Cu2+ atom. In the fifth S2- site, S2- is bonded in a distorted trigonal planar geometry to two equivalent Y3+ and one Cu2+ atom. In the sixth S2- site, S2- is bonded in a 3-coordinate geometry to two Y3+ and one Cu2+ atom.

36 MATERIALS SCIENCE↗