Materials Data on K2In3AgSe6 by Materials Project

Abstract

K2AgIn3Se6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two 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 3.38–3.97 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 3.39–3.97 Å. Ag1+ is bonded to four Se2- atoms to form AgSe4 tetrahedra that share corners with eight InSe4 tetrahedra. There are two shorter (2.64 Å) and two longer (2.68 Å) Ag–Se bond lengths. There are four inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with two equivalent AgSe4 tetrahedra and corners with four InSe4 tetrahedra. There are a spread of In–Se bond distances ranging from 2.62–2.64 Å. In the second In3+ site, In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with four equivalent AgSe4 tetrahedra and corners with four InSe4 tetrahedra. There are two shorter (2.62 Å) and two longer (2.65 Å) In–Se bond lengths. In the third In3+ site, In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with four equivalent AgSe4 tetrahedra and corners with four InSe4 tetrahedra. There are two shorter (2.62 Å) and two longer (2.65 Å) In–Se bond lengths. In the fourth In3+ site, In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with two equivalent AgSe4 tetrahedra and corners with four InSe4 tetrahedra. All In–Se bond lengths are 2.63 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to two K1+, one Ag1+, and two In3+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to two K1+, one Ag1+, and two In3+ atoms. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to two K1+, one Ag1+, and two In3+ atoms. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to two K1+, one Ag1+, and two In3+ atoms. In the fifth Se2- site, Se2- is bonded in a 4-coordinate geometry to three K1+ and two In3+ atoms. In the sixth Se2- site, Se2- is bonded in a 4-coordinate geometry to three K1+ and two In3+ atoms.