DOE OSTI2020
Li5B7S13 is Chalcostibite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Li–S bond distances ranging from 2.48–3.01 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Li–S bond distances ranging from 2.49–3.01 Å. In the third Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Li–S bond distances ranging from 2.54–2.91 Å. In the fourth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Li–S bond distances ranging from 2.52–3.12 Å. In the fifth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Li–S bond distances ranging from 2.52–3.14 Å. In the sixth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Li–S bond distances ranging from 2.48–3.06 Å. In the seventh Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Li–S bond distances ranging from 2.48–3.05 Å. In the eighth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Li–S bond distances ranging from 2.51–3.14 Å. In the ninth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Li–S bond distances ranging from 2.52–3.11 Å. In the tenth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Li–S bond distances ranging from 2.55–3.02 Å. In the eleventh Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Li–S bond distances ranging from 2.55–3.05 Å. In the twelfth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Li–S bond distances ranging from 2.46–2.76 Å. In the thirteenth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Li–S bond distances ranging from 2.46–2.77 Å. In the fourteenth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Li–S bond distances ranging from 2.48–3.12 Å. In the fifteenth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Li–S bond distances ranging from 2.49–3.14 Å. In the sixteenth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Li–S bond distances ranging from 2.45–2.75 Å. In the seventeenth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Li–S bond distances ranging from 2.45–2.76 Å. In the eighteenth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Li–S bond distances ranging from 2.48–3.18 Å. In the nineteenth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Li–S bond distances ranging from 2.48–3.19 Å. In the twentieth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Li–S bond distances ranging from 2.55–2.94 Å. There are twenty-eight 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 1.92–1.94 Å. In the second 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 (1.94 Å) B–S bond length. 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 1.88–1.94 Å. In the fourth B3+ site, B3+ is bonded to four S2- atoms to form corner-sharing BS4 tetrahedra. There is two shorter (1.89 Å) and two longer (1.94 Å) B–S bond length. 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 1.91–1.95 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 1.92–1.94 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 1.91–1.95 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 1.91–1.95 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 1.92–1.94 Å. In the tenth 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 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 1.92–1.95 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 1.91–1.95 Å. In the thirteenth 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 1.91–1.95 Å. In the fourteenth 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 1.92–1.95 Å. In the fifteenth 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 1.91–1.95 Å. In the sixteenth 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 1.92–1.95 Å. In the seventeenth 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 1.92–1.95 Å. In the eighteenth 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 1.91–1.95 Å. In the nineteenth 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 twentieth 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 twenty-first 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 (1.94 Å) B–S bond length. In the twenty-second 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 (1.94 Å) B–S bond length. In the twenty-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 1.92–1.94 Å. In the twenty-fourth 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 (1.94 Å) B–S bond length. In the twenty-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 1.88–1.94 Å. In the twenty-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 1.88–1.94 Å. In the twenty-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 1.91–1.95 Å. In the twenty-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 1.92–1.94 Å. There are fifty-two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and three B3+ atoms. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and three B3+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to two Li1+ and two B3+ atoms. In the fourth S2- site, S2- is bonded in a 2-coordinate geometry to two Li1+ and two B3+ atoms. In the fifth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and three B3+ atoms. In the sixth S2- site, S2- is bonded to two Li1+ and two B3+ atoms to form distorted corner-sharing SLi2B2 trigonal pyramids. In the seventh S2- site, S2- is bonded to two Li1+ and two B3+ atoms to form distorted corner-sharing SLi2B2 trigonal pyramids. In the eighth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and three B3+ atoms. In the ninth S2- site, S2- is bonded to two Li1+ and two B3+ atoms to form distorted corner-sharing SLi2B2 trigonal pyramids. In the tenth S2- site, S2- is bonded to two Li1+ and two B3+ atoms to form distorted corner-sharing SLi2B2 trigonal pyramids. In the eleventh S2- site, S2- is bonded to two Li1+ and two B3+ atoms to form distorted corner-sharing SLi2B2 trigonal pyramids. In the twelfth S2- site, S2- is bonded to two Li1+ and two B3+ atoms to form distorted corner-sharing SLi2B2 trigonal pyramids. In the thirteenth S2- site, S2- is bonded in a 4-coordinate geometry to two Li1+ and two B3+ atoms. In the fourteenth S2- site, S2- is bonded in a 4-coordinate geometry to two Li1+ and two B3+ atoms. In the fifteenth S2- site, S2- is bonded in a 4-coordinate geometry to two Li1+ and two B3+ atoms. In the sixteenth S2- site, S2- is bonded in a 5-coordinate geometry to three Li1+ and two B3+ atoms. In the seventeenth S2- site, S2- is bonded in a 5-coordinate geometry to three Li1+ and two B3+ atoms. In the eighteenth S2- site, S2- is bonded in a 5-coordinate geometry to three Li1+ and two B3+ atoms. In the nineteenth S2- site, S2- is bonded in a 5-coordinate geometry to three Li1+ and two B3+ atoms. In the twentieth S2- site, S2- is bonded in a 4-coordinate geometry to two Li1+ and two B3+ atoms. In the twenty-first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two B3+ atoms. In the twenty-second S2- site, S2- is bonded in a 3-coordinate geometry to one Li1+ and two B3+ atoms. In the twenty-third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two B3+ atoms. In the twenty-fourth S2- site, S2- is bonded in a 5-coordinate geometry to three Li1+ and two B3+ atoms. In the twenty-fifth S2- site, S2- is bonded in a 5-coordinate geometry to three Li1+ and two B3+ atoms. In the twenty-sixth S2- site, S2- is bonded in a 2-coordinate geometry to one Li1+ and two B3+ atoms. In the twenty-seventh S2- site, S2- is bonded in a 2-coordinate geometry to one Li1+ and two B3+ atoms. In the twenty-eighth S2- site, S2- is bonded in a 5-coordinate geometry to three Li1+ and two B3+ atoms. In the twenty-ninth S2- site, S2- is bonded in a 5-coordinate geometry to three Li1+ and two B3+ atoms. In the thirtieth S2- site, S2- is bonded to two Li1+ and two B3+ atoms to form distorted corner-sharing SLi2B2 trigonal pyramids. In the thirty-first S2- site, S2- is bonded in a 3-coordinate geometry to one Li1+ and two B3+ atoms. In the thirty-second S2- site, S2- is bonded to two Li1+ and two B3+ atoms to form distorted corner-sharing SLi2B2 trigonal pyramids. In the thirty-third S2- site, S2- is bonded in a 5-coordinate geometry to three Li1+ and two B3+ atoms. In the thirty-fourth S2- site, S2- is bonded in a 5-coordinate geometry to three Li1+ and two B3+ atoms. In the thirty-fifth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two B3+ atoms. In the thirty-sixth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two Li