Materials Data on K4Cd2S4O19 by Materials Project

Abstract

K4Cd2S4O19 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent K sites. In the first K site, K is bonded in a 8-coordinate geometry to nine O atoms. There are a spread of K–O bond distances ranging from 2.75–3.34 Å. In the second K site, K is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of K–O bond distances ranging from 2.72–3.34 Å. In the third K site, K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.74–3.30 Å. In the fourth K site, K is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of K–O bond distances ranging from 2.70–3.24 Å. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded to five O atoms to form distorted CdO5 square pyramids that share corners with five SO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.24–2.33 Å. In the second Cd site, Cd is bonded to five O atoms to form distorted CdO5 square pyramids that share corners with five SO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.20–2.34 Å. There are four inequivalent S sites. In the first S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with two equivalent CdO5 square pyramids. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. In the second S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with three CdO5 square pyramids. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. In the third S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with three CdO5 square pyramids. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. In the fourth S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with two CdO5 square pyramids. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. There are nineteen inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to two K, one Cd, and one S atom. In the second O site, O is bonded in a distorted single-bond geometry to one O atom. The O–O bond length is 1.24 Å. In the third O site, O is bonded in a 3-coordinate geometry to one K, one Cd, and one S atom. In the fourth O site, O is bonded in a distorted single-bond geometry to three K and one S atom. In the fifth O site, O is bonded in a 1-coordinate geometry to two K, one Cd, and one S atom. In the sixth O site, O is bonded in a distorted single-bond geometry to three K and one S atom. In the seventh O site, O is bonded in a 3-coordinate geometry to one K, one Cd, and one S atom. In the eighth O site, O is bonded in a 1-coordinate geometry to one K, one Cd, and one S atom. In the ninth O site, O is bonded in a distorted trigonal non-coplanar geometry to two K and one S atom. In the tenth O site, O is bonded in a 2-coordinate geometry to one K, one Cd, and one S atom. In the eleventh O site, O is bonded in a distorted single-bond geometry to four K and one S atom. In the twelfth O site, O is bonded in a distorted L-shaped geometry to three K atoms. In the thirteenth O site, O is bonded in a 1-coordinate geometry to two K, one Cd, and one S atom. In the fourteenth O site, O is bonded in a 3-coordinate geometry to one K, one Cd, and one S atom. In the fifteenth O site, O is bonded in a distorted single-bond geometry to three K and one S atom. In the sixteenth O site, O is bonded in a distorted single-bond geometry to two K and one S atom. In the seventeenth O site, O is bonded in a 1-coordinate geometry to one K, one Cd, and one S atom. In the eighteenth O site, O is bonded in a water-like geometry to one K and one O atom. In the nineteenth O site, O is bonded in a 3-coordinate geometry to one K, one Cd, and one S atom.