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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CsAgCl3 by Materials Project

CsAgCl3 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Cs1+ is bonded to twelve Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, and faces with eight AgCl6 octahedra. There are four shorter (3.70 Å) and eight longer (3.81 Å) Cs–Cl bond lengths. There are two inequivalent Ag2+ sites. In the first Ag2+ site, Ag2+ is bonded to six Cl1- atoms to form AgCl6 octahedra that share corners with six equivalent AgCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.42 Å) and four longer (2.78 Å) Ag–Cl bond lengths. In the second Ag2+ site, Ag2+ is bonded to six Cl1- atoms to form AgCl6 octahedra that share corners with six equivalent AgCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.43 Å) and two longer (3.14 Å) Ag–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted linear geometry to four equivalent Cs1+ and two Ag2+ atoms. In the second Cl1- site, Cl1- is bonded in a 6-coordinate geometry to four equivalent Cs1+ and two Ag2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsAgCl2 by Materials Project

CsAgCl2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Cs1+ is bonded in a body-centered cubic geometry to eight Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.54–3.70 Å. Ag1+ is bonded to five Cl1- atoms to form a mixture of edge and corner-sharing AgCl5 trigonal bipyramids. There are a spread of Ag–Cl bond distances ranging from 2.56–2.92 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to two equivalent Cs1+ and four equivalent Ag1+ atoms to form a mixture of distorted edge and corner-sharing ClCs2Ag4 octahedra. The corner-sharing octahedral tilt angles are 18°. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to six equivalent Cs1+ and one Ag1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsAgCl2 by Materials Project

CsAgCl2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Cs1+ is bonded in a 5-coordinate geometry to nine Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.48–3.94 Å. Ag1+ is bonded in a 5-coordinate geometry to five Cl1- atoms. There are one shorter (2.55 Å) and four longer (2.75 Å) Ag–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to five equivalent Cs1+ and one Ag1+ atom to form a mixture of distorted edge and corner-sharing ClCs5Ag octahedra. The corner-sharing octahedral tilt angles are 17°. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four equivalent Cs1+ and four equivalent Ag1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2AgCl3 by Materials Project

Cs2AgCl3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to seven Cl1- atoms to form distorted CsCl7 pentagonal bipyramids that share corners with four equivalent CsCl7 pentagonal bipyramids, corners with three equivalent AgCl4 tetrahedra, edges with eight CsCl7 pentagonal bipyramids, edges with three equivalent AgCl4 tetrahedra, and faces with two equivalent CsCl7 pentagonal bipyramids. There are a spread of Cs–Cl bond distances ranging from 3.55–3.67 Å. In the second Cs1+ site, Cs1+ is bonded to seven Cl1- atoms to form distorted CsCl7 pentagonal bipyramids that share corners with six CsCl7 pentagonal bipyramids, a cornercorner with one AgCl4 tetrahedra, edges with ten CsCl7 pentagonal bipyramids, and edges with four equivalent AgCl4 tetrahedra. There are a spread of Cs–Cl bond distances ranging from 3.50–3.64 Å. Ag1+ is bonded to four Cl1- atoms to form AgCl4 tetrahedra that share corners with four CsCl7 pentagonal bipyramids, corners with two equivalent AgCl4 tetrahedra, and edges with seven CsCl7 pentagonal bipyramids. There are a spread of Ag–Cl bond distances ranging from 2.60–2.67 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to five Cs1+ and one Ag1+ atom to form a mixture of distorted edge, face, and corner-sharing ClCs5Ag octahedra. The corner-sharing octahedra tilt angles range from 25–62°. In the second Cl1- site, Cl1- is bonded to five Cs1+ and one Ag1+ atom to form distorted ClCs5Ag octahedra that share corners with ten ClCs4Ag2 octahedra, edges with ten ClCs5Ag octahedra, and a faceface with one ClCs5Ag octahedra. The corner-sharing octahedra tilt angles range from 14–58°. In the third Cl1- site, Cl1- is bonded to four Cs1+ and two equivalent Ag1+ atoms to form a mixture of distorted edge, face, and corner-sharing ClCs4Ag2 octahedra. The corner-sharing octahedra tilt angles range from 14–62°.

36 MATERIALS SCIENCE↗