DOI: 10.17188/1711283
title: Materials Data on Li2Bi12S4O31 by Materials Project

description: Li2Bi12S4O31 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four SO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.02 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.03 Å. There are twelve inequivalent Bi5+ sites. In the first Bi5+ site, Bi5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.15–2.83 Å. In the second Bi5+ site, Bi5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.26–2.50 Å. In the third Bi5+ site, Bi5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.20–2.87 Å. In the fourth Bi5+ site, Bi5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.21–2.76 Å. In the fifth Bi5+ site, Bi5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.17–2.59 Å. In the sixth Bi5+ site, Bi5+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.18–2.38 Å. In the seventh Bi5+ site, Bi5+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.24–2.80 Å. In the eighth Bi5+ site, Bi5+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.19–2.75 Å. In the ninth Bi5+ site, Bi5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.18–2.82 Å. In the tenth Bi5+ site, Bi5+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.21–2.89 Å. In the eleventh Bi5+ site, Bi5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.18–2.77 Å. In the twelfth Bi5+ site, Bi5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.21–2.85 Å. There are four inequivalent S sites. In the first S site, S is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. In the second S site, S is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.49–1.51 Å. In the third S site, S is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. In the fourth S site, S is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra. There is one shorter (1.49 Å) and three longer (1.50 Å) S–O bond length. There are thirty-one inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Bi5+ and one S atom. In the third O2- site, O2- is bonded to four Bi5+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi5+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi5+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to four Bi5+ atoms. In the seventh O2- site, O2- is bonded to four Bi5+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the eighth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Bi5+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi5+ atoms. In the tenth O2- site, O2- is bonded to four Bi5+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi5+ atoms. In the twelfth O2- site, O2- is bonded to four Bi5+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the thirteenth O2- site, O2- is bonded to four Bi5+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi5+ atoms. In the fifteenth O2- site, O2- is bonded to four Bi5+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the sixteenth O2- site, O2- is bonded to four Bi5+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi5+ atoms. In the eighteenth O2- site, O2- is bonded in a single-bond geometry to one Bi5+ and one S atom. In the nineteenth O2- site, O2- is bonded in a single-bond geometry to two Bi5+ and one S atom. In the twentieth O2- site, O2- is bonded in a single-bond geometry to one Bi5+ and one S atom. In the twenty-first O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one S atom. In the twenty-second O2- site, O2- is bonded in a single-bond geometry to one Bi5+ and one S atom. In the twenty-third O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one S atom. In the twenty-fourth O2- site, O2- is bonded in a single-bond geometry to one Bi5+ and one S atom. In the twenty-fifth O2- site, O2- is bonded in a single-bond geometry to one Bi5+ and one S atom. In the twenty-sixth O2- site, O2- is bonded in a single-bond geometry to two Bi5+ and one S atom. In the twenty-seventh O2- site, O2- is bonded in a single-bond geometry to two Bi5+ and one S atom. In the twenty-eighth O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one S atom. In the twenty-ninth O2- site, O2- is bonded in a single-bond geometry to one S atom. In the thirtieth O2- site, O2- is bonded in a single-bond geometry to two Bi5+ and one S atom. In the thirty-first O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one S atom.