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.