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 to seven Se2- atoms to form distorted KSe7 pentagonal bipyramids that share corners with two equivalent KSe7 pentagonal bipyramids, corners with two equivalent AgSe4 tetrahedra, corners with six InSe4 tetrahedra, an edgeedge with one KSe7 pentagonal bipyramid, an edgeedge with one AgSe4 tetrahedra, edges with four InSe4 tetrahedra, and faces with two equivalent KSe7 pentagonal bipyramids. There are a spread of K–Se bond distances ranging from 3.41–3.77 Å. In the second K1+ site, K1+ is bonded to seven Se2- atoms to form distorted KSe7 pentagonal bipyramids that share corners with two equivalent KSe7 pentagonal bipyramids, corners with two equivalent AgSe4 tetrahedra, corners with six InSe4 tetrahedra, an edgeedge with one KSe7 pentagonal bipyramid, an edgeedge with one AgSe4 tetrahedra, edges with four InSe4 tetrahedra, and faces with two equivalent KSe7 pentagonal bipyramids. There are a spread of K–Se bond distances ranging from 3.40–3.77 Å. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to four Se2- atoms to form AgSe4 tetrahedra that share corners with four equivalent KSe7 pentagonal bipyramids, corners with eight InSe4 tetrahedra, and edges with two equivalent KSe7 pentagonal bipyramids. There are two shorter (2.68 Å) and two longer (2.71 Å) Ag–Se bond lengths. In the second Ag1+ site, Ag1+ is bonded to four Se2- atoms to form AgSe4 tetrahedra that share corners with four equivalent KSe7 pentagonal bipyramids, corners with eight InSe4 tetrahedra, and edges with two equivalent KSe7 pentagonal bipyramids. There are two shorter (2.69 Å) and two longer (2.71 Å) Ag–Se bond lengths. There are three inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with four KSe7 pentagonal bipyramids, corners with two AgSe4 tetrahedra, corners with four InSe4 tetrahedra, and edges with three KSe7 pentagonal bipyramids. There are two shorter (2.63 Å) and two longer (2.64 Å) In–Se bond lengths. In the second In3+ site, In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with four KSe7 pentagonal bipyramids, corners with two AgSe4 tetrahedra, corners with four InSe4 tetrahedra, and edges with three KSe7 pentagonal bipyramids. There are two shorter (2.63 Å) and two longer (2.64 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 KSe7 pentagonal bipyramids, corners with four AgSe4 tetrahedra, corners with four InSe4 tetrahedra, and edges with two KSe7 pentagonal bipyramids. There are two shorter (2.61 Å) and two longer (2.63 Å) In–Se bond lengths. 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 three K1+ and two In3+ atoms. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to three K1+ and two In3+ atoms. In the fifth Se2- site, Se2- is bonded in a 5-coordinate geometry to two K1+, one Ag1+, and two In3+ atoms. In the sixth Se2- site, Se2- is bonded in a 5-coordinate geometry to two K1+, one Ag1+, and two In3+ atoms.