Materials Data on K2Ga2Sb3 by Materials Project

Abstract

K2Ga2Sb3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six Sb+2.67- atoms to form distorted KSb6 pentagonal pyramids that share corners with eight GaSb4 tetrahedra, edges with three KSb6 pentagonal pyramids, and edges with four GaSb4 tetrahedra. There are a spread of K–Sb bond distances ranging from 3.50–3.78 Å. In the second K1+ site, K1+ is bonded to six Sb+2.67- atoms to form distorted KSb6 pentagonal pyramids that share corners with eight GaSb4 tetrahedra, edges with three KSb6 pentagonal pyramids, and edges with four GaSb4 tetrahedra. There are a spread of K–Sb bond distances ranging from 3.50–3.95 Å. In the third K1+ site, K1+ is bonded in a 4-coordinate geometry to seven Sb+2.67- atoms. There are a spread of K–Sb bond distances ranging from 3.59–4.16 Å. In the fourth K1+ site, K1+ is bonded in a 2-coordinate geometry to seven Sb+2.67- atoms. There are a spread of K–Sb bond distances ranging from 3.41–4.20 Å. There are four inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four Sb+2.67- atoms to form GaSb4 tetrahedra that share corners with four KSb6 pentagonal pyramids, corners with five GaSb4 tetrahedra, edges with two KSb6 pentagonal pyramids, and an edgeedge with one GaSb4 tetrahedra. There are a spread of Ga–Sb bond distances ranging from 2.69–2.83 Å. In the second Ga3+ site, Ga3+ is bonded to four Sb+2.67- atoms to form GaSb4 tetrahedra that share corners with four KSb6 pentagonal pyramids, corners with five GaSb4 tetrahedra, edges with two equivalent KSb6 pentagonal pyramids, and an edgeedge with one GaSb4 tetrahedra. There are a spread of Ga–Sb bond distances ranging from 2.73–2.75 Å. In the third Ga3+ site, Ga3+ is bonded to four Sb+2.67- atoms to form GaSb4 tetrahedra that share corners with four KSb6 pentagonal pyramids, corners with five GaSb4 tetrahedra, edges with two KSb6 pentagonal pyramids, and an edgeedge with one GaSb4 tetrahedra. There are a spread of Ga–Sb bond distances ranging from 2.69–2.76 Å. In the fourth Ga3+ site, Ga3+ is bonded to four Sb+2.67- atoms to form GaSb4 tetrahedra that share corners with four KSb6 pentagonal pyramids, corners with five GaSb4 tetrahedra, edges with two equivalent KSb6 pentagonal pyramids, and an edgeedge with one GaSb4 tetrahedra. There are a spread of Ga–Sb bond distances ranging from 2.75–2.79 Å. There are six inequivalent Sb+2.67- sites. In the first Sb+2.67- site, Sb+2.67- is bonded in a 3-coordinate geometry to five K1+ and three Ga3+ atoms. In the second Sb+2.67- site, Sb+2.67- is bonded to four K1+ and three Ga3+ atoms to form edge-sharing SbK4Ga3 pentagonal bipyramids. In the third Sb+2.67- site, Sb+2.67- is bonded to four K1+ and three Ga3+ atoms to form distorted edge-sharing SbK4Ga3 pentagonal pyramids. In the fourth Sb+2.67- site, Sb+2.67- is bonded in a 7-coordinate geometry to four K1+, two Ga3+, and one Sb+2.67- atom. The Sb–Sb bond length is 2.89 Å. In the fifth Sb+2.67- site, Sb+2.67- is bonded in a 8-coordinate geometry to five K1+ and three Ga3+ atoms. In the sixth Sb+2.67- site, Sb+2.67- is bonded in a 7-coordinate geometry to four K1+, two Ga3+, and one Sb+2.67- atom.