Materials Data on B2S3 by Materials Project

Abstract

B2S3 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional and consists of two B2S3 frameworks. there are thirteen inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four S2- atoms to form corner-sharing BS4 tetrahedra. There are a spread of B–S bond distances ranging from 1.88–1.98 Å. In the second B3+ site, B3+ is bonded to four S2- atoms to form corner-sharing BS4 tetrahedra. There are a spread of B–S bond distances ranging from 1.86–1.96 Å. In the third B3+ site, B3+ is bonded to four S2- atoms to form corner-sharing BS4 tetrahedra. There are a spread of B–S bond distances ranging from 1.89–1.98 Å. In the fourth B3+ site, B3+ is bonded to four S2- atoms to form corner-sharing BS4 tetrahedra. There are a spread of B–S bond distances ranging from 1.88–1.97 Å. In the fifth B3+ site, B3+ is bonded to four S2- atoms to form corner-sharing BS4 tetrahedra. There are a spread of B–S bond distances ranging from 1.91–1.98 Å. In the sixth B3+ site, B3+ is bonded to four S2- atoms to form corner-sharing BS4 tetrahedra. There are a spread of B–S bond distances ranging from 1.87–1.97 Å. In the seventh B3+ site, B3+ is bonded to four S2- atoms to form corner-sharing BS4 tetrahedra. There are a spread of B–S bond distances ranging from 1.86–1.98 Å. In the eighth B3+ site, B3+ is bonded to four S2- atoms to form corner-sharing BS4 tetrahedra. There are a spread of B–S bond distances ranging from 1.88–1.97 Å. In the ninth B3+ site, B3+ is bonded to four S2- atoms to form corner-sharing BS4 tetrahedra. There are a spread of B–S bond distances ranging from 1.91–1.94 Å. In the tenth B3+ site, B3+ is bonded to four S2- atoms to form corner-sharing BS4 tetrahedra. There is two shorter (1.87 Å) and two longer (1.96 Å) B–S bond length. In the eleventh B3+ site, B3+ is bonded to four S2- atoms to form corner-sharing BS4 tetrahedra. There are a spread of B–S bond distances ranging from 1.89–1.97 Å. In the twelfth B3+ site, B3+ is bonded to four S2- atoms to form corner-sharing BS4 tetrahedra. There are a spread of B–S bond distances ranging from 1.92–1.94 Å. In the thirteenth B3+ site, B3+ is bonded to four S2- atoms to form corner-sharing BS4 tetrahedra. There is two shorter (1.91 Å) and two longer (1.93 Å) B–S bond length. There are twenty inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to two B3+ atoms. In the second S2- site, S2- is bonded in a water-like geometry to two B3+ atoms. In the third S2- site, S2- is bonded in a trigonal non-coplanar geometry to three B3+ atoms. In the fourth S2- site, S2- is bonded in a water-like geometry to two B3+ atoms. In the fifth S2- site, S2- is bonded in a water-like geometry to two B3+ atoms. In the sixth S2- site, S2- is bonded in a tetrahedral geometry to four equivalent B3+ atoms. In the seventh S2- site, S2- is bonded in a trigonal non-coplanar geometry to three B3+ atoms. In the eighth S2- site, S2- is bonded in a trigonal non-coplanar geometry to three B3+ atoms. In the ninth S2- site, S2- is bonded in a trigonal non-coplanar geometry to three B3+ atoms. In the tenth S2- site, S2- is bonded in a water-like geometry to two B3+ atoms. In the eleventh S2- site, S2- is bonded in a trigonal non-coplanar geometry to three B3+ atoms. In the twelfth S2- site, S2- is bonded in a water-like geometry to two B3+ atoms. In the thirteenth S2- site, S2- is bonded in a trigonal non-coplanar geometry to three B3+ atoms. In the fourteenth S2- site, S2- is bonded in a trigonal non-coplanar geometry to three B3+ atoms. In the fifteenth S2- site, S2- is bonded in a trigonal non-coplanar geometry to three B3+ atoms. In the sixteenth S2- site, S2- is bonded in a water-like geometry to two equivalent B3+ atoms. In the seventeenth S2- site, S2- is bonded in a trigonal non-coplanar geometry to three B3+ atoms. In the eighteenth S2- site, S2- is bonded in a trigonal non-coplanar geometry to three B3+ atoms. In the nineteenth S2- site, S2- is bonded in a trigonal non-coplanar geometry to three B3+ atoms. In the twentieth S2- site, S2- is bonded in a trigonal non-coplanar geometry to three B3+ atoms.