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DOE OSTI2020

Materials Data on LuAgS2 by Materials Project

LuAgS2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to six S2- atoms to form LuS6 octahedra that share corners with two equivalent AgS6 octahedra, corners with four equivalent LuS6 octahedra, edges with four equivalent LuS6 octahedra, and edges with eight AgS6 octahedra. The corner-sharing octahedra tilt angles range from 0–12°. There are four shorter (2.69 Å) and two longer (2.71 Å) Lu–S bond lengths. In the second Lu3+ site, Lu3+ is bonded to six S2- atoms to form LuS6 octahedra that share corners with two equivalent AgS6 octahedra, corners with four equivalent LuS6 octahedra, edges with four equivalent LuS6 octahedra, and edges with eight AgS6 octahedra. The corner-sharing octahedra tilt angles range from 1–12°. There are a spread of Lu–S bond distances ranging from 2.69–2.71 Å. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to six S2- atoms to form AgS6 octahedra that share corners with two equivalent LuS6 octahedra, corners with four equivalent AgS6 octahedra, edges with four equivalent AgS6 octahedra, and edges with eight LuS6 octahedra. The corner-sharing octahedra tilt angles range from 0–13°. There are a spread of Ag–S bond distances ranging from 2.68–3.27 Å. In the second Ag1+ site, Ag1+ is bonded to six S2- atoms to form AgS6 octahedra that share corners with two equivalent LuS6 octahedra, corners with four equivalent AgS6 octahedra, edges with four equivalent AgS6 octahedra, and edges with eight LuS6 octahedra. The corner-sharing octahedra tilt angles range from 1–12°. There are a spread of Ag–S bond distances ranging from 2.68–3.23 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to three Lu3+ and three Ag1+ atoms to form a mixture of distorted edge and corner-sharing SLu3Ag3 octahedra. The corner-sharing octahedra tilt angles range from 1–12°. In the second S2- site, S2- is bonded to three Lu3+ and three Ag1+ atoms to form a mixture of distorted edge and corner-sharing SLu3Ag3 octahedra. The corner-sharing octahedra tilt angles range from 1–12°. In the third S2- site, S2- is bonded to three Lu3+ and three Ag1+ atoms to form a mixture of distorted edge and corner-sharing SLu3Ag3 octahedra. The corner-sharing octahedra tilt angles range from 1–11°. In the fourth S2- site, S2- is bonded to three Lu3+ and three Ag1+ atoms to form a mixture of distorted edge and corner-sharing SLu3Ag3 octahedra. The corner-sharing octahedra tilt angles range from 1–13°.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on LuAgS2 by Materials Project

LuAgS2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Lu3+ is bonded to six S2- atoms to form LuS6 octahedra that share corners with six equivalent LuS6 octahedra, edges with four equivalent LuS6 octahedra, and edges with eight equivalent AgS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.69 Å) and four longer (2.75 Å) Lu–S bond lengths. Ag1+ is bonded to six S2- atoms to form AgS6 octahedra that share corners with six equivalent AgS6 octahedra, edges with four equivalent AgS6 octahedra, and edges with eight equivalent LuS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.69 Å) and four longer (2.75 Å) Ag–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to four equivalent Lu3+ and two equivalent Ag1+ atoms to form a mixture of edge and corner-sharing SLu4Ag2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second S2- site, S2- is bonded to two equivalent Lu3+ and four equivalent Ag1+ atoms to form SLu2Ag4 octahedra that share corners with six equivalent SLu2Ag4 octahedra and edges with twelve SLu4Ag2 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on LuAgS2 by Materials Project

LuAgS2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Lu3+ is bonded to six S2- atoms to form LuS6 octahedra that share corners with two equivalent AgS6 octahedra, corners with four equivalent LuS6 octahedra, edges with four equivalent LuS6 octahedra, and edges with eight equivalent AgS6 octahedra. The corner-sharing octahedra tilt angles range from 0–13°. All Lu–S bond lengths are 2.69 Å. Ag1+ is bonded to six S2- atoms to form distorted AgS6 octahedra that share corners with two equivalent LuS6 octahedra, corners with four equivalent AgS6 octahedra, edges with four equivalent AgS6 octahedra, and edges with eight equivalent LuS6 octahedra. The corner-sharing octahedra tilt angles range from 0–13°. There are four shorter (2.69 Å) and two longer (3.32 Å) Ag–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Lu3+ and three equivalent Ag1+ atoms to form a mixture of distorted edge and corner-sharing SLu3Ag3 octahedra. The corner-sharing octahedra tilt angles range from 0–13°. In the second S2- site, S2- is bonded to three equivalent Lu3+ and three equivalent Ag1+ atoms to form a mixture of distorted edge and corner-sharing SLu3Ag3 octahedra. The corner-sharing octahedra tilt angles range from 0–13°.

36 MATERIALS SCIENCE↗