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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CrAgS2 by Materials Project

AgCrS2 is Ilmenite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Cr3+ is bonded to six S2- atoms to form edge-sharing CrS6 octahedra. There are three shorter (2.39 Å) and three longer (2.45 Å) Cr–S bond lengths. Ag1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are one shorter (2.44 Å) and three longer (2.72 Å) Ag–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Cr3+ and three equivalent Ag1+ atoms. In the second S2- site, S2- is bonded to three equivalent Cr3+ and one Ag1+ atom to form distorted corner-sharing SCr3Ag trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CrAgS2 by Materials Project

AgCrS2 crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three AgCrS2 sheets oriented in the (0, 0, 1) direction. Cr3+ is bonded to six S2- atoms to form distorted edge-sharing CrS6 pentagonal pyramids. There are three shorter (2.27 Å) and three longer (2.28 Å) Cr–S bond lengths. Ag1+ is bonded in a distorted single-bond geometry to one S2- atom. The Ag–S bond length is 3.09 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Cr3+ and one Ag1+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Cr3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr5AgS8 by Materials Project

Cr5AgS8 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are four inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 48–50°. There are a spread of Cr–S bond distances ranging from 2.40–2.50 Å. In the second Cr3+ site, Cr3+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 47–50°. There are a spread of Cr–S bond distances ranging from 2.43–2.45 Å. In the third Cr3+ site, Cr3+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Cr–S bond distances ranging from 2.32–2.56 Å. In the fourth Cr3+ site, Cr3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 47–49°. There are a spread of Cr–S bond distances ranging from 2.38–2.49 Å. Ag1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.44–2.67 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Cr3+ and one Ag1+ atom. In the second S2- site, S2- is bonded to five Cr3+ atoms to form distorted SCr5 square pyramids that share corners with two equivalent SCr5 square pyramids, edges with three equivalent SCr5 square pyramids, and edges with two equivalent SCr3Ag trigonal pyramids. In the third S2- site, S2- is bonded to three Cr3+ and one Ag1+ atom to form distorted SCr3Ag trigonal pyramids that share a cornercorner with one SCr3Ag trigonal pyramid, edges with two SCr5 square pyramids, and an edgeedge with one SCr3Ag trigonal pyramid. In the fourth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Cr3+ atoms. In the fifth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Cr3+ and one Ag1+ atom. In the sixth S2- site, S2- is bonded to five Cr3+ atoms to form distorted SCr5 square pyramids that share corners with two equivalent SCr5 square pyramids, edges with three equivalent SCr5 square pyramids, and edges with two equivalent SCr3Ag trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr2AgS4 by Materials Project

Cr2AgS4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Cr+3.50+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with six equivalent AgS6 octahedra, edges with six equivalent CrS6 octahedra, and a faceface with one AgS6 octahedra. The corner-sharing octahedra tilt angles range from 46–52°. There are a spread of Cr–S bond distances ranging from 2.35–2.44 Å. Ag1+ is bonded to six S2- atoms to form distorted AgS6 octahedra that share corners with twelve equivalent CrS6 octahedra, edges with two equivalent AgS6 octahedra, and faces with two equivalent CrS6 octahedra. The corner-sharing octahedra tilt angles range from 46–52°. There are two shorter (2.67 Å) and four longer (2.74 Å) Ag–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Cr+3.50+ and two equivalent Ag1+ atoms. In the second S2- site, S2- is bonded to three equivalent Cr+3.50+ and one Ag1+ atom to form a mixture of distorted edge and corner-sharing SCr3Ag trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr2AgS4 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr2AgS4 by Materials Project

Cr2AgS4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cr+3.50+ sites. In the first Cr+3.50+ site, Cr+3.50+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with three equivalent CrS6 octahedra, corners with four equivalent AgS7 pentagonal bipyramids, edges with six CrS6 octahedra, and an edgeedge with one AgS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 52–59°. There are a spread of Cr–S bond distances ranging from 2.37–2.48 Å. In the second Cr+3.50+ site, Cr+3.50+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with three equivalent CrS6 octahedra, corners with four equivalent AgS7 pentagonal bipyramids, edges with four CrS6 octahedra, and edges with four equivalent AgS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 52–59°. There are a spread of Cr–S bond distances ranging from 2.35–2.47 Å. Ag1+ is bonded to seven S2- atoms to form distorted AgS7 pentagonal bipyramids that share corners with eight CrS6 octahedra, edges with five CrS6 octahedra, edges with two equivalent AgS7 pentagonal bipyramids, and faces with two equivalent AgS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 22–66°. There are a spread of Ag–S bond distances ranging from 2.72–2.82 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Cr+3.50+ and three equivalent Ag1+ atoms. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Cr+3.50+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to three Cr+3.50+ and two equivalent Ag1+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to three Cr+3.50+ and two equivalent Ag1+ atoms.

36 MATERIALS SCIENCE↗