Materials Data on Li20B54O by Materials Project

Abstract

Li20B54O is Magnesium tetraboride-derived 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 4-coordinate geometry to four B+0.33- atoms. There are a spread of Li–B bond distances ranging from 2.32–2.73 Å. In the second Li1+ site, Li1+ is bonded in a single-bond geometry to three B+0.33- and one O2- atom. There are a spread of Li–B bond distances ranging from 2.59–2.78 Å. The Li–O bond length is 1.91 Å. In the third Li1+ site, Li1+ is bonded in a 1-coordinate geometry to seven B+0.33- and one O2- atom. There are a spread of Li–B bond distances ranging from 2.28–2.71 Å. The Li–O bond length is 2.12 Å. In the fourth Li1+ site, Li1+ is bonded in a single-bond geometry to one B+0.33- and one O2- atom. The Li–B bond length is 2.74 Å. The Li–O bond length is 1.91 Å. In the fifth Li1+ site, Li1+ is bonded in a 12-coordinate geometry to eighteen B+0.33- atoms. There are a spread of Li–B bond distances ranging from 2.51–2.76 Å. In the sixth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to one Li1+ and twelve B+0.33- atoms. The Li–Li bond length is 2.39 Å. There are a spread of Li–B bond distances ranging from 2.24–2.71 Å. In the seventh Li1+ site, Li1+ is bonded in a 10-coordinate geometry to twelve B+0.33- atoms. There are a spread of Li–B bond distances ranging from 2.41–2.80 Å. In the eighth Li1+ site, Li1+ is bonded in a 8-coordinate geometry to eight B+0.33- atoms. There are a spread of Li–B bond distances ranging from 2.27–2.63 Å. In the ninth Li1+ site, Li1+ is bonded in a distorted single-bond geometry to five B+0.33- and one O2- atom. There are a spread of Li–B bond distances ranging from 2.34–2.61 Å. The Li–O bond length is 2.11 Å. In the tenth Li1+ site, Li1+ is bonded in a 9-coordinate geometry to one Li1+ and eight B+0.33- atoms. There are a spread of Li–B bond distances ranging from 2.33–2.40 Å. In the eleventh Li1+ site, Li1+ is bonded in a distorted single-bond geometry to eight B+0.33- and one O2- atom. There are a spread of Li–B bond distances ranging from 2.40–2.74 Å. The Li–O bond length is 2.20 Å. In the twelfth Li1+ site, Li1+ is bonded in a 12-coordinate geometry to twelve B+0.33- atoms. There are a spread of Li–B bond distances ranging from 2.39–2.65 Å. In the thirteenth Li1+ site, Li1+ is bonded in a 10-coordinate geometry to one Li1+ and eighteen B+0.33- atoms. The Li–Li bond length is 2.58 Å. There are a spread of Li–B bond distances ranging from 2.39–2.88 Å. In the fourteenth Li1+ site, Li1+ is bonded in a 8-coordinate geometry to eight B+0.33- atoms. There are a spread of Li–B bond distances ranging from 2.46–2.63 Å. In the fifteenth Li1+ site, Li1+ is bonded to eight B+0.33- atoms to form edge-sharing LiB8 hexagonal bipyramids. There are a spread of Li–B bond distances ranging from 2.24–2.29 Å. In the sixteenth Li1+ site, Li1+ is bonded in a 8-coordinate geometry to eight B+0.33- atoms. There are a spread of Li–B bond distances ranging from 2.23–2.42 Å. In the seventeenth Li1+ site, Li1+ is bonded in a distorted single-bond geometry to six B+0.33- and one O2- atom. There are a spread of Li–B bond distances ranging from 2.37–2.73 Å. The Li–O bond length is 2.17 Å. In the eighteenth Li1+ site, Li1+ is bonded in a 9-coordinate geometry to eight B+0.33- atoms. There are a spread of Li–B bond distances ranging from 2.36–2.66 Å. In the nineteenth Li1+ site, Li1+ is bonded in a distorted single-bond geometry to one Li1+, eight B+0.33-, and one O2- atom. There are a spread of Li–B bond distances ranging from 2.39–2.52 Å. The Li–O bond length is 2.14 Å. In the twentieth Li1+ site, Li1+ is bonded to eight B+0.33- atoms to form distorted edge-sharing LiB8 hexagonal bipyramids. There are a spread of Li–B bond distances ranging from 2.23–2.41 Å. There are fifty-four inequivalent B+0.33- sites. In the first B+0.33- site, B+0.33- is bonded in a 8-coordinate geometry to three Li1+ and five B+0.33- atoms. There are a spread of B–B bond distances ranging from 1.74–1.77 Å. In the second B+0.33- site, B+0.33- is bonded in a 9-coordinate geometry to four Li1+ and five B+0.33- atoms. There are a spread of B–B bond distances ranging from 1.70–1.76 Å. In the third B+0.33- site, B+0.33- is bonded in a 9-coordinate geometry to four Li1+ and five B+0.33- atoms. There are a spread of B–B bond distances ranging from 1.69–1.77 Å. In the fourth B+0.33- site, B+0.33- is bonded in a 7-coordinate geometry to two Li1+ and five B+0.33- atoms. There are a spread of B–B bond distances ranging from 1.69–1.82 Å. In the fifth B+0.33- site, B+0.33- is bonded in a 8-coordinate geometry to three Li1+ and five B+0.33- atoms. There are a spread of B–B bond distances ranging from 1.69–1.80 Å. In the sixth B+0.33- site, B+0.33- is bonded in a 8-coordinate geometry to three Li1+ and five B+0.33- atoms. There are a spread of B–B bond distances ranging from 1.70–1.80 Å. In the seventh B+0.33- site, B+0.33- is bonded in a 8-coordinate geometry to three Li1+ and five B+0.33- atoms. There are a spread of B–B bond distances ranging from 1.73–1.80 Å. In the eighth B+0.33- site, B+0.33- is bonded in a 6-coordinate geometry to one Li1+ and five B+0.33- atoms. There are a spread of B–B bond distances ranging from 1.75–1.79 Å. In the ninth B+0.33- site, B+0.33- is bonded in a 8-coordinate geometry to three Li1+ and five B+0.33- atoms. There are a spread of B–B bond distances ranging from 1.76–1.79 Å. In the tenth B+0.33- site, B+0.33- is bonded in a 7-coordinate geometry to two Li1+ and five B+0.33- atoms. There are a spread of B–B bond distances ranging from 1.69–1.76 Å. In the eleventh B+0.33- site, B+0.33- is bonded in a 9-coordinate geometry to four Li1+ and five B+0.33- atoms. There are a spread of B–B bond distances ranging from 1.68–1.77 Å. In the twelfth B+0.33- site, B+0.33- is bonded in a 6-coordinate geometry to two Li1+ and five B+0.33- atoms. There are a spread of B–B bond distances ranging from 1.69–1.77 Å. In the thirteenth B+0.33- site, B+0.33- is bonded in a 10-coordinate geometry to five Li1+ and five B+0.33- atoms. There are a spread of B–B bond distances ranging from 1.70–1.76 Å. In the fourteenth B+0.33- site, B+0.33- is bonded in a 8-coordinate geometry to three Li1+ and five B+0.33- atoms. There are a spread of B–B bond distances ranging from 1.73–1.80 Å. In the fifteenth B+0.33- site, B+0.33- is bonded in a 7-coordinate geometry to two Li1+ and five B+0.33- atoms. There are a spread of B–B bond distances ranging from 1.73–1.80 Å. In the sixteenth B+0.33- site, B+0.33- is bonded in a 6-coordinate geometry to two Li1+ and five B+0.33- atoms. There are a spread of B–B bond distances ranging from 1.74–1.80 Å. In the seventeenth B+0.33- site, B+0.33- is bonded in a 7-coordinate geometry to two Li1+ and five B+0.33- atoms. There are a spread of B–B bond distances ranging from 1.69–1.76 Å. In the eighteenth B+0.33- site, B+0.33- is bonded in a 6-coordinate geometry to two Li1+ and five B+0.33- atoms. There are a spread of B–B bond distances ranging from 1.68–1.76 Å. In the nineteenth B+0.33- site, B+0.33- is bonded in a 7-coordinate geometry to three Li1+ and five B+0.33- atoms. There are a spread of B–B bond distances ranging from 1.68–1.75 Å. In the twentieth B+0.33- site, B+0.33- is bonded in a 7-coordinate geometry to two Li1+ and five B+0.33- atoms. There are a spread of B–B bond distances ranging from 1.74–1.76 Å. In the twenty-first B+0.33- site, B+0.33- is bonded in a 7-coordinate geometry to two Li1+ and five B+0.33- atoms. There is two shorter (1.73 Å) and one longer (1.76 Å) B–B bond length. In the twenty-second B+0.33- site, B+0.33- is bonded in a 6-coordinate geometry to two Li1+ and five B+0.33- atoms. There is one shorter (1.74 Å) and two longer (1.75 Å) B–B bond length. In the twenty-third B+0.33- site, B+0.33- is bonded in a 9-coordinate geometry to four Li1+ and five B+0.33- atoms. There are a spread of B–B bond distances ranging from 1.70–1.75 Å. In the twenty-fourth B+0.33- site, B+0.33- is bonded in a 9-coordinate geometry to four Li1+ and five B+0.33- atoms. There are a spread of B–B bond distances ranging from 1.73–1.79 Å. In the twenty-fifth B+0.33- site, B+0.33- is bonded in a 9-coordinate geometry to four Li1+ and five B+0.33- atoms. There are a spread of B–B bond distances ranging from 1.70–1.76 Å. In the twenty-sixth B+0.33- site, B+0.33- is bonded in a 9-coordinate geometry to four Li1+ and five B+0.33- atoms. Both B–B bond lengths are 1.76 Å. In the twenty-seventh B+0.33- site, B+0.33- is bonded in a 9-coordinate geometry to four Li1+ and five B+0.33- atoms. There is one shorter (1.76 Å) and one longer (1.77 Å) B–B bond length. In the twenty-eighth B+0.33- site, B+0.33- is bonded in a 9-coordinate geometry to four Li1+ and five B+0.33- atoms. There is one shorter (1.74 Å) and one longer (1.77 Å) B–B bond length. In the twenty-ninth B+0.33- site, B+0.33- is bonded in a 7-coordinate geometry to two Li1+ and five B+0.33- atoms. There is one shorter (1.70 Å) and one longer (1.79 Å) B–B bond length. In the thirtieth B+0.33- site, B+0.33- is bonded in a 9-coordinate geometry to four Li1+ and five B+0.33- atoms. There is one shorter (1.71 Å) and one longer (1.81 Å) B–B bond length. In the thirty-first B+0.33- site, B+0.33- is bonded in a 7-coordinate geometry to two Li1+ and five B+0.33- atoms. There is one shorter (1.71 Å) and one longer (1.79 Å) B–B bond length. In the thirty-second B+0.33- site, B+0.33- is bonded in a 9-coordinate geometry to four Li1+ and five B+0.33- atoms. There are a spread of B–B bond distances ranging from 1.76–1.79 Å. In the thirty-third B+0.33- site, B+0.33- is bonded in a 8-coordinate geometry to three Li1+ and five B+0.33- atoms. There is one shorter (1.76 Å) and one longer (1.81 Å) B–B bond length. In the thirty-fourth B+0.33- site, B+0.33- is bonded in a 8-coordinate geometry to three Li1+ and five B+0.33- atoms. There are a spread of B–B bond distances ranging from 1.74–1.80 Å. In the thirty-fifth B+0.33- site, B+0.33- is bonded in a 8-coordinate geometry to three Li1+ and five B+0.33- atoms. The B–B bond length is 1.69 Å. In the thirty-sixth B+0.33- site, B+0.33- is bonded in a 7-coordinate geometry to two Li1+ and five B+0.33- atoms. The B–B bond length is 1.70 Å. In the thirty-seventh B+0.33- site, B+0.33- is bonded in a 7-coordinate geometry to two Li1+ and five B+0.33- atoms. The B–B bond length is 1.70 Å. In the thirty-eighth B+0.33- site, B+0.33- is bonded in a 9-coordinate geometry to four Li1+ and five B+0.33- atoms. There is one shorter (1.73 Å) and one longer (1.76 Å) B–B bond length. In the thirty-ninth B+0.33- site, B+0.33- is bonded in a 9-coordinate geometry to four Li1+ and five B+0.33- atoms. There is one shorter (1.70 Å) and one longer (1.75 Å) B–B bond length. In the fortieth B+0.33- site, B+0.33- is bonded in a 9-coordinate geometry to four Li1+ and five B+0.33- atoms. The B–B bond length is 1.74 Å. In the forty-first B+0.33- site, B+0.33- is bonded in a 10-coordinate geometry to five Li1+ and five B+0.33- atoms. The B–B bond length is 1.75 Å. In the forty-second B+0.33- site, B+0.33- is bonded in a 9-coordinate geometry to four Li1+ and five B+0.33- atoms. The B–B bond length is 1.77 Å. In the forty-third B+0.33- site, B+0.33- is bonded in a 8-coordinate geometry to three Li1+ and five B+0.33- atoms. There is one shorter (1.76 Å) and one longer (1.81 Å) B–B bond length. In the forty-fourth B+0.33- site, B+0.33- is bonded in a 8-coordinate geometry to three Li1+ and five B+0.33- atoms. There is one shorter (1.75 Å) and one longer (1.81 Å) B–B bond length. In the forty-fifth B+0.33- site, B+0.33- is bonded in a 8-coordinate geometry to three Li1+ and five B+0.33- atoms. There is one shorter (1.75 Å) and one longer (1.81 Å) B–B bond length. In the forty-sixth B+0.33- site, B+0.33- is bonded in a 8-coordinate geometry to three Li1+ and five B+0.33- atoms. The B–B bond length is 1.70