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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on K(SnSe2)2 by Materials Project

K(SnSe2)2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of K–Se bond distances ranging from 3.36–3.97 Å. There are three inequivalent Sn+3.50+ sites. In the first Sn+3.50+ site, Sn+3.50+ is bonded to four Se2- atoms to form corner-sharing SnSe4 tetrahedra. There are a spread of Sn–Se bond distances ranging from 2.53–2.60 Å. In the second Sn+3.50+ site, Sn+3.50+ is bonded to four Se2- atoms to form corner-sharing SnSe4 tetrahedra. There are a spread of Sn–Se bond distances ranging from 2.51–2.61 Å. In the third Sn+3.50+ site, Sn+3.50+ is bonded in a rectangular see-saw-like geometry to four Se2- atoms. There are a spread of Sn–Se bond distances ranging from 2.70–3.17 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted water-like geometry to two equivalent K1+ and two equivalent Sn+3.50+ atoms. In the second Se2- site, Se2- is bonded to two equivalent K1+ and two Sn+3.50+ atoms to form a mixture of distorted edge and corner-sharing SeK2Sn2 trigonal pyramids. In the third Se2- site, Se2- is bonded in a 2-coordinate geometry to one K1+ and two Sn+3.50+ atoms. In the fourth Se2- site, Se2- is bonded in a distorted L-shaped geometry to two equivalent K1+ and two Sn+3.50+ atoms. In the fifth Se2- site, Se2- is bonded to three equivalent K1+ and two Sn+3.50+ atoms to form distorted SeK3Sn2 trigonal bipyramids that share corners with three equivalent SeK3Sn2 trigonal bipyramids, corners with two equivalent SeK2Sn2 trigonal pyramids, edges with two equivalent SeK3Sn2 trigonal bipyramids, and an edgeedge with one SeK2Sn2 trigonal pyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3SnSe3 by Materials Project

K3SnSe3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing KSe6 octahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of K–Se bond distances ranging from 3.40–3.61 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of K–Se bond distances ranging from 3.30–3.85 Å. In the third K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of K–Se bond distances ranging from 3.29–4.01 Å. Sn3+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are two shorter (2.56 Å) and one longer (2.57 Å) Sn–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to six K1+ and one Sn3+ atom. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to seven K1+ and one Sn3+ atom. In the third Se2- site, Se2- is bonded in a 7-coordinate geometry to six K1+ and one Sn3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KSnSe2 by Materials Project

KSnSe2 is Hazelwoodite-derived structured and crystallizes in the tetragonal I4cm space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight equivalent Se2- atoms. There are four shorter (3.46 Å) and four longer (3.58 Å) K–Se bond lengths. Sn3+ is bonded to four equivalent Se2- atoms to form edge-sharing SnSe4 tetrahedra. There are two shorter (2.76 Å) and two longer (2.78 Å) Sn–Se bond lengths. Se2- is bonded in a 6-coordinate geometry to four equivalent K1+ and two equivalent Sn3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Sn2Se5 by Materials Project

K2Sn2Se5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of K–Se bond distances ranging from 3.34–3.99 Å. Sn4+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing SnSe5 trigonal bipyramids. There are a spread of Sn–Se bond distances ranging from 2.57–2.87 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 2-coordinate geometry to four equivalent K1+ and two equivalent Sn4+ atoms. In the second Se2- site, Se2- is bonded to three equivalent K1+ and two equivalent Sn4+ atoms to form a mixture of distorted edge and corner-sharing SeK3Sn2 square pyramids. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent K1+ and two equivalent Sn4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2SnSe3 by Materials Project

K2SnSe3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six Se2- atoms to form KSe6 octahedra that share corners with two equivalent KSe6 octahedra, corners with three equivalent SnSe4 tetrahedra, edges with three equivalent KSe6 octahedra, and edges with two equivalent SnSe4 tetrahedra. The corner-sharing octahedral tilt angles are 8°. There are a spread of K–Se bond distances ranging from 3.41–3.58 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of K–Se bond distances ranging from 3.44–3.66 Å. Sn4+ is bonded to four Se2- atoms to form SnSe4 tetrahedra that share corners with three equivalent KSe6 octahedra, edges with two equivalent KSe6 octahedra, and an edgeedge with one SnSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 22–88°. There are a spread of Sn–Se bond distances ranging from 2.50–2.65 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to five K1+ and one Sn4+ atom to form a mixture of distorted corner and edge-sharing SeK5Sn octahedra. The corner-sharing octahedra tilt angles range from 2–60°. In the second Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to two K1+ and two equivalent Sn4+ atoms. In the third Se2- site, Se2- is bonded to five K1+ and one Sn4+ atom to form a mixture of corner and edge-sharing SeK5Sn octahedra. The corner-sharing octahedra tilt angles range from 2–60°.

36 MATERIALS SCIENCE↗