DOI: 10.17188/1284212
title: Materials Data on Li26(B24O)3 by Materials Project

description: Li26(B24O)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-six inequivalent Li sites. In the first Li site, Li is bonded in a distorted single-bond geometry to six B and one O atom. There are a spread of Li–B bond distances ranging from 2.40–2.76 Å. The Li–O bond length is 1.95 Å. In the second Li site, Li is bonded in a 1-coordinate geometry to one Li and fourteen B atoms. The Li–Li bond length is 2.39 Å. There are a spread of Li–B bond distances ranging from 2.28–2.73 Å. In the third Li site, Li is bonded in a 6-coordinate geometry to sixteen B atoms. There are a spread of Li–B bond distances ranging from 2.45–2.79 Å. In the fourth Li site, Li is bonded in a 6-coordinate geometry to three Li and eighteen B atoms. There are a spread of Li–Li bond distances ranging from 2.83–3.17 Å. There are a spread of Li–B bond distances ranging from 2.44–2.80 Å. In the fifth Li site, Li is bonded in a 6-coordinate geometry to sixteen B atoms. There are a spread of Li–B bond distances ranging from 2.44–2.75 Å. In the sixth Li site, Li is bonded in a distorted single-bond geometry to six B and one O atom. There are a spread of Li–B bond distances ranging from 2.31–2.78 Å. The Li–O bond length is 1.92 Å. In the seventh Li site, Li is bonded in a distorted single-bond geometry to one Li, six B, and one O atom. The Li–Li bond length is 2.83 Å. There are a spread of Li–B bond distances ranging from 2.47–2.65 Å. The Li–O bond length is 1.96 Å. In the eighth Li site, Li is bonded in a distorted single-bond geometry to one Li, six B, and one O atom. The Li–Li bond length is 2.82 Å. There are a spread of Li–B bond distances ranging from 2.47–2.61 Å. The Li–O bond length is 1.97 Å. In the ninth Li site, Li is bonded in a 11-coordinate geometry to three Li and eight B atoms. There are one shorter (2.85 Å) and one longer (2.86 Å) Li–Li bond lengths. There are a spread of Li–B bond distances ranging from 2.29–2.43 Å. In the tenth Li site, Li is bonded in a distorted single-bond geometry to one Li, six B, and one O atom. There are a spread of Li–B bond distances ranging from 2.38–2.62 Å. The Li–O bond length is 1.95 Å. In the eleventh Li site, Li is bonded in a distorted single-bond geometry to eight B and one O atom. There are a spread of Li–B bond distances ranging from 2.51–2.67 Å. The Li–O bond length is 1.96 Å. In the twelfth Li site, Li is bonded in a distorted single-bond geometry to six B and one O atom. There are a spread of Li–B bond distances ranging from 2.37–2.61 Å. The Li–O bond length is 1.96 Å. In the thirteenth Li site, Li is bonded in a distorted single-bond geometry to one Li, eight B, and one O atom. The Li–Li bond length is 2.94 Å. There are a spread of Li–B bond distances ranging from 2.47–2.81 Å. The Li–O bond length is 1.93 Å. In the fourteenth Li site, Li is bonded in a distorted single-bond geometry to one Li, seven B, and one O atom. The Li–Li bond length is 2.93 Å. There are a spread of Li–B bond distances ranging from 2.46–2.82 Å. The Li–O bond length is 1.94 Å. In the fifteenth Li site, Li is bonded in a 8-coordinate geometry to twelve B atoms. There are a spread of Li–B bond distances ranging from 2.35–2.76 Å. In the sixteenth Li site, Li is bonded in a 6-coordinate geometry to two Li and eighteen B atoms. There are one shorter (2.88 Å) and one longer (2.89 Å) Li–Li bond lengths. There are a spread of Li–B bond distances ranging from 2.46–2.79 Å. In the seventeenth Li site, Li is bonded in a 6-coordinate geometry to two Li and eighteen B atoms. There are a spread of Li–B bond distances ranging from 2.48–2.79 Å. In the eighteenth Li site, Li is bonded in a 4-coordinate geometry to one Li and seven B atoms. There are a spread of Li–B bond distances ranging from 2.25–2.81 Å. In the nineteenth Li site, Li is bonded in a 6-coordinate geometry to two Li and eighteen B atoms. There are a spread of Li–B bond distances ranging from 2.47–2.78 Å. In the twentieth Li site, Li is bonded in a distorted single-bond geometry to one Li, seven B, and one O atom. There are a spread of Li–B bond distances ranging from 2.42–2.83 Å. The Li–O bond length is 1.94 Å. In the twenty-first Li site, Li is bonded in a distorted single-bond geometry to one Li, six B, and one O atom. There are a spread of Li–B bond distances ranging from 2.38–2.83 Å. The Li–O bond length is 1.94 Å. In the twenty-second Li site, Li is bonded in a distorted single-bond geometry to seven B and one O atom. There are a spread of Li–B bond distances ranging from 2.42–2.83 Å. The Li–O bond length is 1.95 Å. In the twenty-third Li site, Li is bonded in a 4-coordinate geometry to one Li and seven B atoms. There are a spread of Li–B bond distances ranging from 2.25–2.79 Å. In the twenty-fourth Li site, Li is bonded in a distorted single-bond geometry to one Li, seven B, and one O atom. There are a spread of Li–B bond distances ranging from 2.42–2.81 Å. The Li–O bond length is 1.95 Å. In the twenty-fifth Li site, Li is bonded in a distorted single-bond geometry to one Li, six B, and one O atom. There are a spread of Li–B bond distances ranging from 2.45–2.62 Å. The Li–O bond length is 1.97 Å. In the twenty-sixth Li site, Li is bonded in a distorted single-bond geometry to six B and one O atom. There are a spread of Li–B bond distances ranging from 2.45–2.60 Å. The Li–O bond length is 1.96 Å. There are seventy-two inequivalent B sites. In the first B site, B is bonded in a 9-coordinate geometry to four Li and five B atoms. There are a spread of B–B bond distances ranging from 1.66–1.77 Å. In the second B site, B is bonded in a 9-coordinate geometry to four Li and five B atoms. There are a spread of B–B bond distances ranging from 1.66–1.77 Å. In the third B site, B is bonded in a 8-coordinate geometry to three Li and five B atoms. There are a spread of B–B bond distances ranging from 1.69–1.78 Å. In the fourth B site, B is bonded in a 9-coordinate geometry to two Li and five B atoms. There are a spread of B–B bond distances ranging from 1.69–1.82 Å. In the fifth B site, B is bonded in a 6-coordinate geometry to three Li and five B atoms. There are a spread of B–B bond distances ranging from 1.69–1.81 Å. In the sixth B site, B is bonded in a 9-coordinate geometry to four Li and five B atoms. There are a spread of B–B bond distances ranging from 1.69–1.82 Å. In the seventh B site, B is bonded in a 9-coordinate geometry to four Li and five B atoms. There are a spread of B–B bond distances ranging from 1.69–1.81 Å. In the eighth B site, B is bonded in a 8-coordinate geometry to three Li and five B atoms. There are a spread of B–B bond distances ranging from 1.74–1.82 Å. In the ninth B site, B is bonded in a 9-coordinate geometry to four Li and five B atoms. There are a spread of B–B bond distances ranging from 1.75–1.81 Å. In the tenth B site, B is bonded in a 1-coordinate geometry to two Li and five B atoms. There are a spread of B–B bond distances ranging from 1.75–1.82 Å. In the eleventh B site, B is bonded in a 8-coordinate geometry to three Li and five B atoms. There are a spread of B–B bond distances ranging from 1.74–1.82 Å. In the twelfth B site, B is bonded in a 8-coordinate geometry to three Li and five B atoms. There is one shorter (1.69 Å) and one longer (1.75 Å) B–B bond length. In the thirteenth B site, B is bonded in a 9-coordinate geometry to four Li and five B atoms. There is one shorter (1.69 Å) and two longer (1.75 Å) B–B bond length. In the fourteenth B site, B is bonded in a 7-coordinate geometry to three Li and five B atoms. There are a spread of B–B bond distances ranging from 1.68–1.75 Å. In the fifteenth B site, B is bonded in a 9-coordinate geometry to four Li and five B atoms. There are a spread of B–B bond distances ranging from 1.69–1.76 Å. In the sixteenth B site, B is bonded in a 9-coordinate geometry to four Li and five B atoms. There is one shorter (1.65 Å) and three longer (1.76 Å) B–B bond length. In the seventeenth B site, B is bonded in a 9-coordinate geometry to four Li and five B atoms. There are a spread of B–B bond distances ranging from 1.65–1.77 Å. In the eighteenth B site, B is bonded in a 8-coordinate geometry to three Li and five B atoms. There are a spread of B–B bond distances ranging from 1.67–1.78 Å. In the nineteenth B site, B is bonded in a 9-coordinate geometry to four Li and five B atoms. There is two shorter (1.75 Å) and one longer (1.77 Å) B–B bond length. In the twentieth B site, B is bonded in a 9-coordinate geometry to four Li and five B atoms. There are a spread of B–B bond distances ranging from 1.66–1.77 Å. In the twenty-first B site, B is bonded in a 8-coordinate geometry to three Li and five B atoms. There are a spread of B–B bond distances ranging from 1.74–1.81 Å. In the twenty-second B site, B is bonded in a 9-coordinate geometry to four Li and five B atoms. There are a spread of B–B bond distances ranging from 1.75–1.82 Å. In the twenty-third B site, B is bonded in a 7-coordinate geometry to three Li and five B atoms. There are a spread of B–B bond distances ranging from 1.74–1.82 Å. In the twenty-fourth B site, B is bonded in a 8-coordinate geometry to three Li and five B atoms. There are a spread of B–B bond distances ranging from 1.74–1.82 Å. In the twenty-fifth B site, B is bonded in a 7-coordinate geometry to two Li and five B atoms. There is one shorter (1.68 Å) and two longer (1.74 Å) B–B bond length. In the twenty-sixth B site, B is bonded in a 9-coordinate geometry to four Li and five B atoms. There is one shorter (1.69 Å) and one longer (1.75 Å) B–B bond length. In the twenty-seventh B site, B is bonded in a 9-coordinate geometry to four Li and five B atoms. There is one shorter (1.70 Å) and one longer (1.75 Å) B–B bond length. In the twenty-eighth B site, B is bonded in a 7-coordinate geometry to two Li and five B atoms. There are a spread of B–B bond distances ranging from 1.69–1.77 Å. In the twenty-ninth B site, B is bonded in a 7-coordinate geometry to two Li and five B atoms. There are a spread of B–B bond distances ranging from 1.74–1.76 Å. In the thirtieth B site, B is bonded in a 9-coordinate geometry to four Li and five B atoms. There is one shorter (1.75 Å) and two longer (1.76 Å) B–B bond length. In the thirty-first B site, B is bonded in a 9-coordinate geometry to four Li and five B atoms. There is one shorter (1.75 Å) and two longer (1.77 Å) B–B bond length. In the thirty-second B site, B is bonded in a 8-coordinate geometry to three Li and five B atoms. There are a spread of B–B bond distances ranging from 1.74–1.77 Å. In the thirty-third B site, B is bonded in a 9-coordinate geometry to four Li and five B atoms. There are a spread of B–B bond distances ranging from 1.66–1.78 Å. In the thirty-fourth B site, B is bonded in a 1-coordinate geometry to three Li and five B atoms. There are a spread of B–B bond distances ranging from 1.66–1.77 Å. In the thirty-fifth B site, B is bonded in a 8-coordinate geometry to three Li and five B atoms. There are a spread of B–B bond distances ranging from 1.67–1.77 Å. In the thirty-sixth B site, B is bonded in a 1-coordinate geometry to three Li and five B atoms. There are a spread of B–B bond distances ranging from 1.66–1.77 Å. In the thirty-seventh B site, B is bonded in a 9-coordinate geometry to four Li and five B atoms. Both B–B bond lengths are 1.76 Å. In the thirty-eighth B site, B is bonded in a 8-coordinate geometry to three Li and five B atoms. Both B–B bond lengths are 1.77 Å. In the thirty-ninth B site, B is bonded in a 1-coordinate geometry to three Li and five B atoms. There is one shorter (1.75 Å) and one longer (1.77 Å) B–B bond length. In the fortieth B site, B is bonded in a 8-coordinate geometry to three Li and five B atoms. There is one shorter (1.76 Å) and one longer (1.77 Å) B–B bond length. In the forty-first B site, B is bonded in a 8-coordinate geometry to three Li and five B atoms. There is one shorter (1.70 Å) and one longer (1.8