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DOE OSTI2020

Materials Data on CsSmCl3 by Materials Project

CsSmCl3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent 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 SmCl6 octahedra. All Cs–Cl bond lengths are 3.89 Å. Sm2+ is bonded to six equivalent Cl1- atoms to form SmCl6 octahedra that share corners with six equivalent SmCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sm–Cl bond lengths are 2.75 Å. Cl1- is bonded in a distorted linear geometry to four equivalent Cs1+ and two equivalent Sm2+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on CsSm2Cl7 by Materials Project

CsSm2Cl7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.64–3.89 Å. There are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded to seven Cl1- atoms to form a mixture of distorted face and edge-sharing SmCl7 pentagonal bipyramids. There are a spread of Sm–Cl bond distances ranging from 2.77–2.85 Å. In the second Sm3+ site, Sm3+ is bonded to seven Cl1- atoms to form a mixture of distorted face and edge-sharing SmCl7 pentagonal bipyramids. There are two shorter (2.76 Å) and five longer (2.79 Å) Sm–Cl bond lengths. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Cs1+ and two Sm3+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to one Cs1+ and two Sm3+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to one Cs1+ and two Sm3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted water-like geometry to two equivalent Cs1+ and two Sm3+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Cs3SmCl6 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↗