Materials Data on KSbSe2 by Materials Project

Abstract

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.