Materials Data on Li66Be24H35 by Materials Project

Abstract

Li66Be24H35 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixty-six inequivalent Li sites. In the first Li site, Li is bonded in a distorted single-bond geometry to one Be and one H atom. The Li–Be bond length is 2.37 Å. The Li–H bond length is 1.77 Å. In the second Li site, Li is bonded in a distorted single-bond geometry to three Be and one H atom. There are a spread of Li–Be bond distances ranging from 2.41–2.73 Å. The Li–H bond length is 1.74 Å. In the third Li site, Li is bonded in a water-like geometry to two H atoms. There is one shorter (1.89 Å) and one longer (1.91 Å) Li–H bond length. In the fourth Li site, Li is bonded in a 2-coordinate geometry to two Be atoms. There are one shorter (2.64 Å) and one longer (2.83 Å) Li–Be bond lengths. In the fifth Li site, Li is bonded in a 2-coordinate geometry to one Be and two H atoms. The Li–Be bond length is 2.62 Å. There is one shorter (1.86 Å) and one longer (2.08 Å) Li–H bond length. In the sixth Li site, Li is bonded in a distorted water-like geometry to two H atoms. There is one shorter (1.76 Å) and one longer (1.83 Å) Li–H bond length. In the seventh Li site, Li is bonded in a single-bond geometry to one H atom. The Li–H bond length is 1.81 Å. In the eighth Li site, Li is bonded in a 1-coordinate geometry to two H atoms. There are one shorter (2.01 Å) and one longer (2.23 Å) Li–H bond lengths. In the ninth Li site, Li is bonded in a 3-coordinate geometry to three H atoms. There are a spread of Li–H bond distances ranging from 1.89–2.05 Å. In the tenth Li site, Li is bonded in a 5-coordinate geometry to five H atoms. There are a spread of Li–H bond distances ranging from 1.92–2.06 Å. In the eleventh Li site, Li is bonded in a distorted water-like geometry to two H atoms. There is one shorter (1.95 Å) and one longer (1.97 Å) Li–H bond length. In the twelfth Li site, Li is bonded in a water-like geometry to two H atoms. There is one shorter (1.87 Å) and one longer (1.93 Å) Li–H bond length. In the thirteenth Li site, Li is bonded in a 2-coordinate geometry to two H atoms. There is one shorter (1.92 Å) and one longer (2.04 Å) Li–H bond length. In the fourteenth Li site, Li is bonded in a distorted bent 120 degrees geometry to two H atoms. There is one shorter (1.81 Å) and one longer (1.88 Å) Li–H bond length. In the fifteenth Li site, Li is bonded in a distorted bent 120 degrees geometry to two H atoms. There is one shorter (1.73 Å) and one longer (1.86 Å) Li–H bond length. In the sixteenth Li site, Li is bonded in a T-shaped geometry to three H atoms. There are a spread of Li–H bond distances ranging from 2.04–2.12 Å. In the seventeenth Li site, Li is bonded in a 3-coordinate geometry to three H atoms. There are a spread of Li–H bond distances ranging from 1.89–2.12 Å. In the eighteenth Li site, Li is bonded in a 1-coordinate geometry to two H atoms. There are one shorter (1.96 Å) and one longer (2.25 Å) Li–H bond lengths. In the nineteenth Li site, Li is bonded in a distorted L-shaped geometry to two H atoms. There are one shorter (2.07 Å) and one longer (2.10 Å) Li–H bond lengths. In the twentieth Li site, Li is bonded in a distorted trigonal non-coplanar geometry to three H atoms. There are a spread of Li–H bond distances ranging from 1.79–2.02 Å. In the twenty-first Li site, Li is bonded in a 3-coordinate geometry to three H atoms. There are a spread of Li–H bond distances ranging from 1.87–1.98 Å. In the twenty-second Li site, Li is bonded in a distorted single-bond geometry to one H atom. The Li–H bond length is 2.19 Å. In the twenty-third Li site, Li is bonded in a 4-coordinate geometry to four H atoms. There are a spread of Li–H bond distances ranging from 1.87–2.20 Å. In the twenty-fourth Li site, Li is bonded in a 3-coordinate geometry to three H atoms. There are a spread of Li–H bond distances ranging from 1.89–2.08 Å. In the twenty-fifth Li site, Li is bonded in a 2-coordinate geometry to three H atoms. There are a spread of Li–H bond distances ranging from 1.99–2.18 Å. In the twenty-sixth Li site, Li is bonded in a distorted single-bond geometry to one H atom. The Li–H bond length is 2.09 Å. In the twenty-seventh Li site, Li is bonded in a 3-coordinate geometry to three H atoms. There are a spread of Li–H bond distances ranging from 1.88–2.09 Å. In the twenty-eighth Li site, Li is bonded in a distorted L-shaped geometry to two H atoms. Both Li–H bond lengths are 1.89 Å. In the twenty-ninth Li site, Li is bonded in a 3-coordinate geometry to one Be and three H atoms. The Li–Be bond length is 2.94 Å. There are a spread of Li–H bond distances ranging from 1.83–2.06 Å. In the thirtieth Li site, Li is bonded in a 3-coordinate geometry to one Be and three H atoms. The Li–Be bond length is 2.65 Å. There are a spread of Li–H bond distances ranging from 1.72–1.83 Å. In the thirty-first Li site, Li is bonded in a distorted single-bond geometry to one H atom. The Li–H bond length is 1.98 Å. In the thirty-second Li site, Li is bonded in a 2-coordinate geometry to one Be and two H atoms. The Li–Be bond length is 2.45 Å. There is one shorter (1.88 Å) and one longer (1.90 Å) Li–H bond length. In the thirty-third Li site, Li is bonded in a distorted water-like geometry to one Be and two H atoms. The Li–Be bond length is 2.48 Å. There are one shorter (1.98 Å) and one longer (2.02 Å) Li–H bond lengths. In the thirty-fourth Li site, Li is bonded in a 3-coordinate geometry to three H atoms. There are a spread of Li–H bond distances ranging from 1.85–1.87 Å. In the thirty-fifth Li site, Li is bonded in a single-bond geometry to one H atom. The Li–H bond length is 2.17 Å. In the thirty-sixth Li site, Li is bonded in a 2-coordinate geometry to two H atoms. There is one shorter (1.90 Å) and one longer (1.99 Å) Li–H bond length. In the thirty-seventh Li site, Li is bonded in a 3-coordinate geometry to three H atoms. There are a spread of Li–H bond distances ranging from 1.90–2.26 Å. In the thirty-eighth Li site, Li is bonded in a single-bond geometry to one H atom. The Li–H bond length is 1.72 Å. In the thirty-ninth Li site, Li is bonded in a 3-coordinate geometry to four H atoms. There are a spread of Li–H bond distances ranging from 1.84–2.27 Å. In the fortieth Li site, Li is bonded in a distorted single-bond geometry to one H atom. The Li–H bond length is 1.82 Å. In the forty-first Li site, Li is bonded in a distorted T-shaped geometry to three H atoms. There are a spread of Li–H bond distances ranging from 1.93–2.20 Å. In the forty-second Li site, Li is bonded in a distorted single-bond geometry to two Be and one H atom. There are one shorter (2.44 Å) and one longer (2.48 Å) Li–Be bond lengths. The Li–H bond length is 1.97 Å. In the forty-third Li site, Li is bonded in a single-bond geometry to one Be and one H atom. The Li–Be bond length is 2.66 Å. The Li–H bond length is 1.80 Å. In the forty-fourth Li site, Li is bonded in a single-bond geometry to one Be atom. The Li–Be bond length is 2.38 Å. In the forty-fifth Li site, Li is bonded in a 1-coordinate geometry to two H atoms. There are one shorter (1.82 Å) and one longer (2.24 Å) Li–H bond lengths. In the forty-sixth Li site, Li is bonded in a distorted trigonal planar geometry to three H atoms. There are a spread of Li–H bond distances ranging from 1.86–1.94 Å. In the forty-seventh Li site, Li is bonded in a 3-coordinate geometry to three Be atoms. There are a spread of Li–Be bond distances ranging from 2.54–2.71 Å. In the forty-eighth Li site, Li is bonded in a 2-coordinate geometry to two Be atoms. There are one shorter (2.46 Å) and one longer (2.55 Å) Li–Be bond lengths. In the forty-ninth Li site, Li is bonded in a distorted bent 150 degrees geometry to two H atoms. There are one shorter (2.02 Å) and one longer (2.04 Å) Li–H bond lengths. In the fiftieth Li site, Li is bonded in a distorted single-bond geometry to one H atom. The Li–H bond length is 2.00 Å. In the fifty-first Li site, Li is bonded in a 2-coordinate geometry to three H atoms. There are a spread of Li–H bond distances ranging from 1.89–2.24 Å. In the fifty-second Li site, Li is bonded in a 3-coordinate geometry to three H atoms. There are a spread of Li–H bond distances ranging from 1.96–2.15 Å. In the fifty-third Li site, Li is bonded in a 2-coordinate geometry to two Be atoms. There are one shorter (2.39 Å) and one longer (2.66 Å) Li–Be bond lengths. In the fifty-fourth Li site, Li is bonded in a bent 150 degrees geometry to two H atoms. There is one shorter (1.77 Å) and one longer (1.90 Å) Li–H bond length. In the fifty-fifth Li site, Li is bonded in a distorted single-bond geometry to one H atom. The Li–H bond length is 1.88 Å. In the fifty-sixth Li site, Li is bonded in an L-shaped geometry to one Be and two H atoms. The Li–Be bond length is 2.80 Å. There is one shorter (1.87 Å) and one longer (1.91 Å) Li–H bond length. In the fifty-seventh Li site, Li is bonded in a bent 150 degrees geometry to two H atoms. There is one shorter (1.80 Å) and one longer (1.81 Å) Li–H bond length. In the fifty-eighth Li site, Li is bonded in a distorted single-bond geometry to one H atom. The Li–H bond length is 1.90 Å. In the fifty-ninth Li site, Li is bonded in a single-bond geometry to one H atom. The Li–H bond length is 1.79 Å. In the sixtieth Li site, Li is bonded in a distorted single-bond geometry to two Be and one H atom. There are one shorter (2.40 Å) and one longer (2.62 Å) Li–Be bond lengths. The Li–H bond length is 1.84 Å. In the sixty-first Li site, Li is bonded in a 1-coordinate geometry to two Be and one H atom. There are one shorter (2.45 Å) and one longer (2.46 Å) Li–Be bond lengths. The Li–H bond length is 2.21 Å. In the sixty-second Li site, Li is bonded in a 1-coordinate geometry to one Be atom. The Li–Be bond length is 2.65 Å. In the sixty-third Li site, Li is bonded in a distorted water-like geometry to two H atoms. There are one shorter (1.93 Å) and one longer (2.08 Å) Li–H bond lengths. In the sixty-fourth Li site, Li is bonded in a distorted single-bond geometry to three Be and one H atom. There are a spread of Li–Be bond distances ranging from 2.51–2.78 Å. The Li–H bond length is 1.87 Å. In the sixty-fifth Li site, Li is bonded in a 6-coordinate geometry to two Be atoms. There are one shorter (2.61 Å) and one longer (2.63 Å) Li–Be bond lengths. In the sixty-sixth Li site, Li is bonded in a water-like geometry to two H atoms. There is one shorter (1.79 Å) and one longer (1.84 Å) Li–H bond length. There are twenty-four inequivalent Be sites. In the first Be site, Be is bonded in a trigonal planar geometry to three H atoms. There are a spread of Be–H bond distances ranging from 1.44–1.46 Å. In the second Be site, Be is bonded in a distorted single-bond geometry to one Li and one H atom. The Be–H bond length is 1.50 Å. In the third Be site, Be is bonded in a distorted bent 120 degrees geometry to one Li and two H atoms. There is one shorter (1.50 Å) and one longer (1.57 Å) Be–H bond length. In the fourth Be site, Be is bonded in a distorted trigonal non-coplanar geometry to three H atoms. There are a spread of Be–H bond distances ranging from 1.44–1.52 Å. In the fifth Be site, Be is bonded in a single-bond geometry to one Li and one H atom. The Be–H bond length is 1.44 Å. In the sixth Be site, Be is bonded in a 9-coordinate geometry to seven Li and two Be atoms. There are one shorter (2.13 Å) and one longer (2.16 Å) Be–Be bond lengths. In the seventh Be site, Be is bonded in a distorted single-bond geometry to two Li and one H atom. The Be–H bond length is 1.49 Å. In the eighth Be site, Be is bonded in a 1-coordinate geometry to seven Li and two Be atoms. There are one shorter (2.22 Å) and one longer (2.49 Å) Be–Be bond lengths. In the ninth Be site, Be is bonded in a single-bond geometry to one Li and one H atom. The Be–H bond length is 1.48 Å. In the tenth Be site, Be is bonded in a 3-coordinate geometry to three H atoms. There are a spread of Be–H