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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on TlCdI3 by Materials Project

TlCdI3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cd2+ is bonded to six I1- atoms to form edge-sharing CdI6 octahedra. There are a spread of Cd–I bond distances ranging from 2.92–3.09 Å. Tl1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Tl–I bond distances ranging from 3.55–3.86 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Cd2+ and one Tl1+ atom. In the second I1- site, I1- is bonded in a 5-coordinate geometry to two equivalent Cd2+ and three equivalent Tl1+ atoms. In the third I1- site, I1- is bonded in a 5-coordinate geometry to one Cd2+ and four equivalent Tl1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl3Cd2I7 by Materials Project

Cd2Tl3I7 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Cd2+ is bonded to four I1- atoms to form corner-sharing CdI4 tetrahedra. There are one shorter (2.80 Å) and three longer (2.87 Å) Cd–I bond lengths. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a body-centered cubic geometry to eight I1- atoms. There are four shorter (3.75 Å) and four longer (3.85 Å) Tl–I bond lengths. In the second Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to eight I1- atoms. There are a spread of Tl–I bond distances ranging from 3.44–4.32 Å. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted water-like geometry to two equivalent Cd2+ and two equivalent Tl1+ atoms. In the second I1- site, I1- is bonded in a square co-planar geometry to four equivalent Tl1+ atoms. In the third I1- site, I1- is bonded in a 1-coordinate geometry to one Cd2+ and four Tl1+ atoms. In the fourth I1- site, I1- is bonded to one Cd2+ and four Tl1+ atoms to form a mixture of distorted edge and corner-sharing ITl4Cd square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl4CdI6 by Materials Project

Tl4CdI6 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. Cd2+ is bonded in an octahedral geometry to six I1- atoms. There are two shorter (2.89 Å) and four longer (3.16 Å) Cd–I bond lengths. Tl1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Tl–I bond distances ranging from 3.51–4.09 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 7-coordinate geometry to one Cd2+ and six equivalent Tl1+ atoms. In the second I1- site, I1- is bonded to one Cd2+ and four equivalent Tl1+ atoms to form distorted corner-sharing ITl4Cd square pyramids.

36 MATERIALS SCIENCE↗