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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on K3SbSe3 by Materials Project

K3SbSe3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six equivalent Se2- atoms to form a mixture of distorted corner, edge, and face-sharing KSe6 octahedra. The corner-sharing octahedra tilt angles range from 30–44°. There are three shorter (3.31 Å) and three longer (3.50 Å) K–Se bond lengths. In the second K1+ site, K1+ is bonded to six equivalent Se2- atoms to form a mixture of distorted corner, edge, and face-sharing KSe6 octahedra. The corner-sharing octahedra tilt angles range from 30–42°. There are three shorter (3.33 Å) and three longer (3.48 Å) K–Se bond lengths. In the third K1+ site, K1+ is bonded to six equivalent Se2- atoms to form a mixture of corner, edge, and face-sharing KSe6 octahedra. The corner-sharing octahedra tilt angles range from 35–60°. There are three shorter (3.57 Å) and three longer (3.67 Å) K–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 to six K1+ and one Sb3+ atom to form a mixture of distorted corner, edge, and face-sharing SeK6Sb pentagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KSbSe2 by Materials Project

KSbSe2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first 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 3.31–3.97 Å. In the second 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 3.29–3.91 Å. In the third K1+ site, K1+ is bonded to seven Se2- atoms to form distorted corner-sharing KSe7 pentagonal bipyramids. There are a spread of K–Se bond distances ranging from 3.38–3.75 Å. In the fourth 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 3.34–3.83 Å. There are four inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a see-saw-like geometry to four Se2- atoms. There are a spread of Sb–Se bond distances ranging from 2.60–3.00 Å. In the second 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 2.60–3.02 Å. In the third 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 2.60–3.01 Å. In the fourth Sb3+ site, Sb3+ is bonded in a see-saw-like geometry to four Se2- atoms. There are a spread of Sb–Se bond distances ranging from 2.60–3.03 Å. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to four K1+ and two Sb3+ atoms. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to four K1+ and two Sb3+ atoms. In the third Se2- site, Se2- is bonded to three K1+ and two Sb3+ atoms to form a mixture of corner and edge-sharing SeK3Sb2 trigonal bipyramids. In the fourth Se2- site, Se2- is bonded to three K1+ and two Sb3+ atoms to form a mixture of distorted corner and edge-sharing SeK3Sb2 trigonal bipyramids. In the fifth Se2- site, Se2- is bonded in a 6-coordinate geometry to four K1+ and two Sb3+ atoms. In the sixth Se2- site, Se2- is bonded to three K1+ and two Sb3+ atoms to form a mixture of distorted corner and edge-sharing SeK3Sb2 trigonal bipyramids. In the seventh Se2- site, Se2- is bonded to three K1+ and two Sb3+ atoms to form a mixture of corner and edge-sharing SeK3Sb2 trigonal bipyramids. In the eighth Se2- site, Se2- is bonded in a 6-coordinate geometry to four K1+ and two Sb3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3SbSe4 by Materials Project

K3SbSe4 crystallizes in the trigonal R3c space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of K–Se bond distances ranging from 3.33–3.74 Å. Sb5+ is bonded in a tetrahedral geometry to four Se2- atoms. There are one shorter (2.51 Å) and three longer (2.53 Å) Sb–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to five equivalent K1+ and one Sb5+ atom. In the second Se2- site, Se2- is bonded in a trigonal pyramidal geometry to three equivalent K1+ and one Sb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KSbSe2 by Materials Project

KSbSe2 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 a mixture of corner and edge-sharing KSe6 octahedra. The corner-sharing octahedral tilt angles are 17°. There are a spread of K–Se bond distances ranging from 3.28–3.46 Å. In the second K1+ site, K1+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing KSe6 octahedra. The corner-sharing octahedral tilt angles are 17°. There are a spread of K–Se bond distances ranging from 3.28–3.46 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a see-saw-like geometry to four Se2- atoms. There are a spread of Sb–Se bond distances ranging from 2.60–2.95 Å. In the second Sb3+ site, Sb3+ is bonded in a see-saw-like geometry to four Se2- atoms. There are a spread of Sb–Se bond distances ranging from 2.60–2.95 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three K1+ and two equivalent Sb3+ atoms to form a mixture of corner and edge-sharing SeK3Sb2 square pyramids. In the second Se2- site, Se2- is bonded to three K1+ and two equivalent Sb3+ atoms to form a mixture of corner and edge-sharing SeK3Sb2 square pyramids. In the third Se2- site, Se2- is bonded to three equivalent K1+ and two Sb3+ atoms to form a mixture of corner and edge-sharing SeK3Sb2 square pyramids. In the fourth Se2- site, Se2- is bonded to three equivalent K1+ and two Sb3+ atoms to form a mixture of corner and edge-sharing SeK3Sb2 square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K(SbSe2)2 by Materials Project

K(SbSe2)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight Se+1.75- atoms. There are a spread of K–Se bond distances ranging from 3.41–3.88 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a distorted see-saw-like geometry to four Se+1.75- atoms. There are a spread of Sb–Se bond distances ranging from 2.62–3.21 Å. In the second 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 2.59–3.40 Å. There are four inequivalent Se+1.75- sites. In the first Se+1.75- site, Se+1.75- is bonded in a 4-coordinate geometry to one K1+ and three Sb3+ atoms. In the second Se+1.75- site, Se+1.75- is bonded in a 5-coordinate geometry to two equivalent K1+ and three Sb3+ atoms. In the third Se+1.75- site, Se+1.75- is bonded in a 1-coordinate geometry to two equivalent K1+, one Sb3+, and one Se+1.75- atom. The Se–Se bond length is 2.43 Å. In the fourth Se+1.75- site, Se+1.75- is bonded in a 5-coordinate geometry to three equivalent K1+ and two Sb3+ atoms.

36 MATERIALS SCIENCE↗