Materials Data on Bi14SO24 by Materials Project

Abstract

Bi14SO24 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are nine inequivalent Bi+3.57+ sites. In the first Bi+3.57+ site, Bi+3.57+ is bonded in a 6-coordinate geometry to six O2- atoms. There are four shorter (2.26 Å) and two longer (2.86 Å) Bi–O bond lengths. In the second Bi+3.57+ site, Bi+3.57+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with three BiO5 square pyramids, a cornercorner with one SO4 tetrahedra, and an edgeedge with one BiO5 square pyramid. There are a spread of Bi–O bond distances ranging from 2.15–2.86 Å. In the third Bi+3.57+ site, Bi+3.57+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.14–2.73 Å. In the fourth Bi+3.57+ site, Bi+3.57+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.26–2.84 Å. In the fifth Bi+3.57+ site, Bi+3.57+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.38–2.74 Å. In the sixth Bi+3.57+ site, Bi+3.57+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.27–2.84 Å. In the seventh Bi+3.57+ site, Bi+3.57+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share corners with two equivalent BiO6 octahedra and corners with two equivalent BiO5 square pyramids. The corner-sharing octahedra tilt angles range from 49–75°. There are a spread of Bi–O bond distances ranging from 2.15–2.73 Å. In the eighth Bi+3.57+ site, Bi+3.57+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share a cornercorner with one BiO6 octahedra, corners with two equivalent BiO5 square pyramids, and an edgeedge with one BiO6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Bi–O bond distances ranging from 2.14–2.74 Å. In the ninth Bi+3.57+ site, Bi+3.57+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.27–2.86 Å. S2- is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent BiO6 octahedra. The corner-sharing octahedral tilt angles are 26°. All S–O bond lengths are 1.50 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four Bi+3.57+ atoms. In the second O2- site, O2- is bonded to four Bi+3.57+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the third O2- site, O2- is bonded to four Bi+3.57+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi+3.57+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi+3.57+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi+3.57+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Bi+3.57+ and one S2- atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi+3.57+ atoms. In the ninth O2- site, O2- is bonded to four Bi+3.57+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the tenth O2- site, O2- is bonded to four Bi+3.57+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to four Bi+3.57+ atoms. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Bi+3.57+ and one S2- atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one Bi+3.57+ and one S2- atom.