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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CsSmI3 by Materials Project

CsSmI3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Cs–I bond distances ranging from 3.88–4.12 Å. Sm2+ is bonded to six I1- atoms to form a mixture of corner and edge-sharing SmI6 octahedra. The corner-sharing octahedral tilt angles are 38°. All Sm–I bond lengths are 3.18 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 5-coordinate geometry to three equivalent Cs1+ and two equivalent Sm2+ atoms. In the second I1- site, I1- is bonded in a 4-coordinate geometry to two equivalent Cs1+ and two equivalent Sm2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsSm2I5 by Materials Project

CsSm2I5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to nine I1- atoms. There are a spread of Cs–I bond distances ranging from 3.83–4.02 Å. There are two inequivalent Sm2+ sites. In the first Sm2+ site, Sm2+ is bonded in a 7-coordinate geometry to seven I1- atoms. There are a spread of Sm–I bond distances ranging from 3.16–3.58 Å. In the second Sm2+ site, Sm2+ is bonded in a 7-coordinate geometry to seven I1- atoms. There are a spread of Sm–I bond distances ranging from 3.16–3.73 Å. There are five inequivalent I1- sites. In the first I1- site, I1- is bonded in a 5-coordinate geometry to three equivalent Cs1+ and two equivalent Sm2+ atoms. In the second I1- site, I1- is bonded in a 5-coordinate geometry to two equivalent Cs1+ and three Sm2+ atoms. In the third I1- site, I1- is bonded in a 5-coordinate geometry to two equivalent Cs1+ and three Sm2+ atoms. In the fourth I1- site, I1- is bonded in a 5-coordinate geometry to two equivalent Cs1+ and three Sm2+ atoms. In the fifth I1- site, I1- is bonded in a trigonal non-coplanar geometry to three Sm2+ atoms.

36 MATERIALS SCIENCE↗