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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Ultralow Thermal Conductivity in Cs–Sb–Se Compounds: Lattice Instability versus Lone-Pair Electrons

Lone-pair electrons (LPE) are known to lead to large anharmonicity in materials and thus to low lattice thermal conductivity (k). Materials with LPE typically have lower k than those with similar compositions but without LPE. In this study, we investigate thermal transport properties in Cs-Sb-Se ternary compounds by first principles methods and show that LPE do not necessarily guarantee the lowest k.

04 OIL SHALES AND TAR SANDS↗
DOE OSTI2020

Materials Data on Cs3SbSe4 by Materials Project

Cs3SbSe4 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 in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.66–4.05 Å. In the second Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.61–4.18 Å. Sb5+ is bonded in a tetrahedral geometry to four Se2- atoms. There are three shorter (2.52 Å) and one longer (2.53 Å) Sb–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to five Cs1+ and one Sb5+ atom. In the second Se2- site, Se2- is bonded in a 7-coordinate geometry to six Cs1+ and one Sb5+ atom. In the third Se2- site, Se2- is bonded to five Cs1+ and one Sb5+ atom to form edge-sharing SeCs5Sb octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs(SbSe2)2 by Materials Project

Cs(SbSe2)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to nine Se+1.75- atoms. There are a spread of Cs–Se bond distances ranging from 3.67–4.06 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to five Se+1.75- atoms to form distorted edge-sharing SbSe5 square pyramids. There are a spread of Sb–Se bond distances ranging from 2.59–3.34 Å. In the second Sb3+ site, Sb3+ is bonded in a see-saw-like geometry to four Se+1.75- atoms. There are a spread of Sb–Se bond distances ranging from 2.62–3.11 Å. There are four inequivalent Se+1.75- sites. In the first Se+1.75- site, Se+1.75- is bonded in a distorted rectangular see-saw-like geometry to one Cs1+ and three Sb3+ atoms. In the second Se+1.75- site, Se+1.75- is bonded in a 5-coordinate geometry to two equivalent Cs1+ and three Sb3+ atoms. In the third Se+1.75- site, Se+1.75- is bonded in a 1-coordinate geometry to three equivalent Cs1+, one Sb3+, and one Se+1.75- atom. The Se–Se bond length is 2.41 Å. In the fourth Se+1.75- site, Se+1.75- is bonded in a 2-coordinate geometry to three equivalent Cs1+ and two Sb3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3SbSe3 by Materials Project

Cs3SbSe3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six equivalent Se2- atoms. There are three shorter (3.63 Å) and three longer (3.83 Å) Cs–Se bond lengths. In the second Cs1+ site, Cs1+ is bonded to six equivalent Se2- atoms to form a mixture of corner, edge, and face-sharing CsSe6 octahedra. The corner-sharing octahedra tilt angles range from 32–64°. There are three shorter (3.91 Å) and three longer (4.15 Å) Cs–Se bond lengths. In the third Cs1+ site, Cs1+ is bonded to six equivalent Se2- atoms to form a mixture of distorted corner, edge, and face-sharing CsSe6 octahedra. The corner-sharing octahedra tilt angles range from 32–41°. There are three shorter (3.65 Å) and three longer (3.77 Å) Cs–Se bond lengths. Sb3+ is bonded in a trigonal non-coplanar geometry to three equivalent Se2- atoms. All Sb–Se bond lengths are 2.60 Å. Se2- is bonded in a 7-coordinate geometry to six Cs1+ and one Sb3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3Sb5Se9 by Materials Project

Cs3Sb5Se9 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.77–4.27 Å. In the second Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.68–4.05 Å. There are four inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a distorted T-shaped geometry to three Se2- atoms. There are a spread of Sb–Se bond distances ranging from 2.57–2.66 Å. In the second Sb3+ site, Sb3+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing SbSe6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are a spread of Sb–Se bond distances ranging from 2.87–2.94 Å. In the third Sb3+ site, Sb3+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing SbSe6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are a spread of Sb–Se bond distances ranging from 2.78–3.03 Å. In the fourth Sb3+ site, Sb3+ is bonded in a rectangular see-saw-like geometry to four Se2- atoms. There are a spread of Sb–Se bond distances ranging from 2.63–3.04 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to four Cs1+ and two Sb3+ atoms. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to four Cs1+ and two Sb3+ atoms. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Cs1+ and three Sb3+ atoms. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Cs1+ and three Sb3+ atoms. In the fifth Se2- site, Se2- is bonded to four equivalent Cs1+ and two equivalent Sb3+ atoms to form distorted edge-sharing SeCs4Sb2 octahedra. In the sixth Se2- site, Se2- is bonded in a 4-coordinate geometry to two Cs1+ and three Sb3+ atoms.

36 MATERIALS SCIENCE↗