Materials Data on K4Ba2SnSb4 by Materials Project

Abstract

K4Ba2SnSb4 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 5-coordinate geometry to five Sb3- atoms. There are a spread of K–Sb bond distances ranging from 3.64–3.90 Å. In the second K1+ site, K1+ is bonded to four Sb3- atoms to form distorted KSb4 tetrahedra that share corners with two equivalent SnSb4 tetrahedra, corners with eight KSb4 tetrahedra, and an edgeedge with one SnSb4 tetrahedra. There are a spread of K–Sb bond distances ranging from 3.45–3.69 Å. In the third K1+ site, K1+ is bonded to four Sb3- atoms to form distorted KSb4 tetrahedra that share corners with two equivalent SnSb4 tetrahedra, corners with eight KSb4 tetrahedra, and an edgeedge with one SnSb4 tetrahedra. There are a spread of K–Sb bond distances ranging from 3.44–3.68 Å. In the fourth K1+ site, K1+ is bonded to four Sb3- atoms to form distorted KSb4 tetrahedra that share corners with two equivalent SnSb4 tetrahedra, corners with eight KSb4 tetrahedra, and an edgeedge with one SnSb4 tetrahedra. There are a spread of K–Sb bond distances ranging from 3.54–3.73 Å. There are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to five Sb3- atoms. There are a spread of Ba–Sb bond distances ranging from 3.58–3.79 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six Sb3- atoms. There are a spread of Ba–Sb bond distances ranging from 3.56–4.06 Å. Sn4+ is bonded to four Sb3- atoms to form SnSb4 tetrahedra that share corners with six KSb4 tetrahedra and edges with three KSb4 tetrahedra. There are a spread of Sn–Sb bond distances ranging from 2.85–2.90 Å. There are four inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 7-coordinate geometry to four K1+, three Ba2+, and one Sn4+ atom. In the second Sb3- site, Sb3- is bonded in a 8-coordinate geometry to four K1+, three Ba2+, and one Sn4+ atom. In the third Sb3- site, Sb3- is bonded in a 8-coordinate geometry to four K1+, three Ba2+, and one Sn4+ atom. In the fourth Sb3- site, Sb3- is bonded in a 8-coordinate geometry to five K1+, two equivalent Ba2+, and one Sn4+ atom.