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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CsSrCl3 by Materials Project

CsSrCl3 crystallizes in the trigonal R3c space group. The structure is three-dimensional. Cs1+ is bonded in a 6-coordinate geometry to six equivalent Cl1- atoms. There are three shorter (3.51 Å) and three longer (3.77 Å) Cs–Cl bond lengths. Sr2+ is bonded to six equivalent Cl1- atoms to form corner-sharing SrCl6 octahedra. The corner-sharing octahedral tilt angles are 22°. There are three shorter (2.89 Å) and three longer (2.91 Å) Sr–Cl bond lengths. Cl1- is bonded in a 4-coordinate geometry to two equivalent Cs1+ and two equivalent Sr2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsSrCl3 by Materials Project

CsSrCl3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.51–3.94 Å. Sr2+ is bonded to six Cl1- atoms to form corner-sharing SrCl6 octahedra. The corner-sharing octahedra tilt angles range from 26–27°. There are two shorter (2.91 Å) and four longer (2.92 Å) Sr–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to three equivalent Cs1+ and two equivalent Sr2+ atoms. In the second Cl1- site, Cl1- is bonded to two equivalent Cs1+ and two equivalent Sr2+ atoms to form distorted corner-sharing ClCs2Sr2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsSrCl3 by Materials Project

CsSrCl3 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to eight Cl1- atoms. There are four shorter (3.86 Å) and four longer (4.04 Å) Cs–Cl bond lengths. Sr2+ is bonded to six Cl1- atoms to form corner-sharing SrCl6 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. All Sr–Cl bond lengths are 2.87 Å. 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 equivalent Sr2+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Cs1+ and two equivalent Sr2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsSrCl3 by Materials Project

CsSrCl3 is (Cubic) Perovskite structured and crystallizes in the triclinic P1 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 equivalent SrCl6 octahedra. There are a spread of Cs–Cl bond distances ranging from 3.97–4.12 Å. Sr2+ is bonded to six Cl1- atoms to form SrCl6 octahedra that share corners with six equivalent SrCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are three shorter (2.86 Å) and three longer (2.87 Å) Sr–Cl bond lengths. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted linear geometry to four equivalent Cs1+ and two equivalent Sr2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted linear geometry to four equivalent Cs1+ and two equivalent Sr2+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted linear geometry to four equivalent Cs1+ and two equivalent Sr2+ atoms.

36 MATERIALS SCIENCE↗