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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on K2SnTe5 by Materials Project

K2SnTe5 crystallizes in the tetragonal I4cm space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a body-centered cubic geometry to eight Te+0.80- atoms. There are four shorter (3.82 Å) and four longer (3.83 Å) K–Te bond lengths. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Te+0.80- atoms. All K–Te bond lengths are 3.64 Å. Sn2+ is bonded in a tetrahedral geometry to four Te+0.80- atoms. All Sn–Te bond lengths are 2.82 Å. There are three inequivalent Te+0.80- sites. In the first Te+0.80- site, Te+0.80- is bonded in a 6-coordinate geometry to four K1+, one Sn2+, and one Te+0.80- atom. The Te–Te bond length is 3.05 Å. In the second Te+0.80- site, Te+0.80- is bonded in a square co-planar geometry to four Te+0.80- atoms. Both Te–Te bond lengths are 3.07 Å. In the third Te+0.80- site, Te+0.80- is bonded in a 6-coordinate geometry to four K1+, one Sn2+, and one Te+0.80- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2SnTe3 by Materials Project

K2SnTe3 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of K–Te bond distances ranging from 3.62–3.76 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six equivalent Te2- atoms. There are a spread of K–Te bond distances ranging from 3.57–3.79 Å. Sn4+ is bonded to four Te2- atoms to form edge-sharing SnTe4 tetrahedra. There are two shorter (2.78 Å) and two longer (2.88 Å) Sn–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 6-coordinate geometry to four equivalent K1+ and two equivalent Sn4+ atoms. In the second Te2- site, Te2- is bonded in a distorted hexagonal planar geometry to five K1+ and one Sn4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3SnTe3 by Materials Project

K3SnTe3 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 in a 6-coordinate geometry to six Te2- atoms. There are a spread of K–Te bond distances ranging from 3.47–4.17 Å. In the second K1+ site, K1+ is bonded to six Te2- atoms to form a mixture of distorted corner and edge-sharing KTe6 octahedra. The corner-sharing octahedral tilt angles are 35°. There are a spread of K–Te bond distances ranging from 3.58–3.76 Å. In the third K1+ site, K1+ is bonded in a 6-coordinate geometry to six Te2- atoms. There are a spread of K–Te bond distances ranging from 3.50–4.00 Å. Sn3+ is bonded in a trigonal non-coplanar geometry to three Te2- atoms. All Sn–Te bond lengths are 2.78 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 7-coordinate geometry to six K1+ and one Sn3+ atom. In the second Te2- site, Te2- is bonded in a 7-coordinate geometry to six K1+ and one Sn3+ atom. In the third Te2- site, Te2- is bonded to six K1+ and one Sn3+ atom to form distorted edge-sharing TeK6Sn pentagonal bipyramids.

36 MATERIALS SCIENCE↗