Materials Data on K3Bi7(SO6)4 by Materials Project

Abstract

K3Bi7(SO6)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.76–3.28 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.78–3.25 Å. In the third K1+ site, K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.76–3.36 Å. There are eight inequivalent Bi+4.14+ sites. In the first Bi+4.14+ site, Bi+4.14+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.36–2.79 Å. In the second Bi+4.14+ site, Bi+4.14+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.42–2.60 Å. In the third Bi+4.14+ site, Bi+4.14+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.17–2.93 Å. In the fourth Bi+4.14+ site, Bi+4.14+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.17–2.34 Å. In the fifth Bi+4.14+ site, Bi+4.14+ is bonded in a 6-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.13–2.40 Å. In the sixth Bi+4.14+ site, Bi+4.14+ is bonded in a 8-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.19–2.44 Å. In the seventh Bi+4.14+ site, Bi+4.14+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.19–2.91 Å. In the eighth Bi+4.14+ site, Bi+4.14+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.16–2.36 Å. There are four inequivalent S4+ sites. In the first S4+ site, S4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.56 Å. In the second S4+ site, S4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.55 Å. In the third S4+ site, S4+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.49 Å) and one longer (1.52 Å) S–O bond length. In the fourth S4+ site, S4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.52 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Bi+4.14+, and one S4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S4+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one K1+, one Bi+4.14+, and one S4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+, one Bi+4.14+, and one S4+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to two K1+ and one S4+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one K1+ and one S4+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Bi+4.14+ and one S4+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Bi+4.14+, and one S4+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Bi+4.14+, and one S4+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S4+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one S4+ atom. In the thirteenth O2- site, O2- is bonded to one K1+ and three Bi+4.14+ atoms to form distorted OKBi3 tetrahedra that share corners with four OKBi3 tetrahedra and edges with four OBi4 tetrahedra. In the fourteenth O2- site, O2- is bonded to one K1+ and three Bi+4.14+ atoms to form distorted OKBi3 tetrahedra that share corners with four OKBi3 tetrahedra and edges with four OBi4 tetrahedra. In the fifteenth O2- site, O2- is bonded to four Bi+4.14+ atoms to form distorted OBi4 tetrahedra that share corners with five OBi4 tetrahedra and edges with three OKBi3 tetrahedra. In the sixteenth O2- site, O2- is bonded to one K1+ and three Bi+4.14+ atoms to form a mixture of distorted edge and corner-sharing OKBi3 tetrahedra. In the seventeenth O2- site, O2- is bonded to one K1+ and three Bi+4.14+ atoms to form a mixture of distorted edge and corner-sharing OKBi3 tetrahedra. In the eighteenth O2- site, O2- is bonded to four Bi+4.14+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi+4.14+ atoms. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi+4.14+ atoms. In the twenty-first O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Bi+4.14+, and one S4+ atom. In the twenty-second O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S4+ atom. In the twenty-third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one S4+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Bi+4.14+, and one S4+ atom.