DOE OSTI2020
Li2BeH4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four H1- atoms. There are a spread of Li–H bond distances ranging from 1.73–1.94 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five H1- atoms. There are a spread of Li–H bond distances ranging from 1.81–2.21 Å. In the third Li1+ site, Li1+ is bonded in a distorted T-shaped geometry to three H1- atoms. There are a spread of Li–H bond distances ranging from 1.75–1.95 Å. In the fourth Li1+ site, Li1+ is bonded in a water-like geometry to two H1- atoms. There is one shorter (1.89 Å) and one longer (1.97 Å) Li–H bond length. In the fifth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to five H1- atoms. There are a spread of Li–H bond distances ranging from 1.91–2.28 Å. In the sixth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four H1- atoms. There are a spread of Li–H bond distances ranging from 1.82–2.13 Å. In the seventh Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five H1- atoms. There are a spread of Li–H bond distances ranging from 1.85–2.09 Å. In the eighth Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four H1- atoms. There are a spread of Li–H bond distances ranging from 1.85–2.08 Å. In the ninth Li1+ site, Li1+ is bonded in an L-shaped geometry to two H1- atoms. There is one shorter (1.76 Å) and one longer (1.93 Å) Li–H bond length. In the tenth Li1+ site, Li1+ is bonded in a distorted trigonal pyramidal geometry to four H1- atoms. There are a spread of Li–H bond distances ranging from 1.84–2.01 Å. In the eleventh Li1+ site, Li1+ is bonded in a distorted trigonal bipyramidal geometry to five H1- atoms. There are a spread of Li–H bond distances ranging from 1.94–2.08 Å. In the twelfth Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four H1- atoms. There are a spread of Li–H bond distances ranging from 1.82–1.91 Å. There are six inequivalent Be2+ sites. In the first Be2+ site, Be2+ is bonded in an L-shaped geometry to two H1- atoms. There is one shorter (1.50 Å) and one longer (1.54 Å) Be–H bond length. In the second Be2+ site, Be2+ is bonded in a single-bond geometry to one H1- atom. The Be–H bond length is 1.47 Å. In the third Be2+ site, Be2+ is bonded in a distorted trigonal non-coplanar geometry to three H1- atoms. There are a spread of Be–H bond distances ranging from 1.42–1.61 Å. In the fourth Be2+ site, Be2+ is bonded in a tetrahedral geometry to four H1- atoms. There are a spread of Be–H bond distances ranging from 1.41–1.59 Å. In the fifth Be2+ site, Be2+ is bonded in a trigonal non-coplanar geometry to three H1- atoms. There are a spread of Be–H bond distances ranging from 1.43–1.48 Å. In the sixth Be2+ site, Be2+ is bonded in a trigonal non-coplanar geometry to three H1- atoms. There are a spread of Be–H bond distances ranging from 1.42–1.49 Å. There are twenty-four inequivalent H1- sites. In the first H1- site, H1- is bonded in a rectangular see-saw-like geometry to four Li1+ atoms. In the second H1- site, H1- is bonded to four Li1+ atoms to form edge-sharing HLi4 tetrahedra. In the third H1- site, H1- is bonded in a 3-coordinate geometry to two Li1+ and one Be2+ atom. In the fourth H1- site, H1- is bonded in a distorted trigonal pyramidal geometry to three Li1+ and one Be2+ atom. In the fifth H1- site, H1- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one H1- atom. The H–H bond length is 0.76 Å. In the sixth H1- site, H1- is bonded in a distorted L-shaped geometry to one Li1+ and one H1- atom. The H–H bond length is 0.76 Å. In the seventh H1- site, H1- is bonded in a T-shaped geometry to three Be2+ atoms. In the eighth H1- site, H1- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two Be2+ atoms. In the ninth H1- site, H1- is bonded in a 3-coordinate geometry to two Li1+ and one H1- atom. The H–H bond length is 0.80 Å. In the tenth H1- site, H1- is bonded in a 3-coordinate geometry to two Li1+ and one H1- atom. The H–H bond length is 0.77 Å. In the eleventh H1- site, H1- is bonded in a distorted trigonal planar geometry to two Li1+ and one Be2+ atom. In the twelfth H1- site, H1- is bonded in a 3-coordinate geometry to two Li1+ and one Be2+ atom. In the thirteenth H1- site, H1- is bonded to three Li1+ and one Be2+ atom to form edge-sharing HLi3Be tetrahedra. In the fourteenth H1- site, H1- is bonded in a trigonal non-coplanar geometry to two Li1+ and one Be2+ atom. In the fifteenth H1- site, H1- is bonded in a distorted T-shaped geometry to two Li1+ and one Be2+ atom. In the sixteenth H1- site, H1- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two Be2+ atoms. In the seventeenth H1- site, H1- is bonded in a distorted T-shaped geometry to two Li1+ and one Be2+ atom. In the eighteenth H1- site, H1- is bonded in a distorted trigonal non-coplanar geometry to two Li1+ and one Be2+ atom. In the nineteenth H1- site, H1- is bonded in a 3-coordinate geometry to three Li1+ atoms. In the twentieth H1- site, H1- is bonded in a 4-coordinate geometry to four Li1+ atoms. In the twenty-first H1- site, H1- is bonded in a distorted L-shaped geometry to one Li1+ and one H1- atom. In the twenty-second H1- site, H1- is bonded in a single-bond geometry to one H1- atom. In the twenty-third H1- site, H1- is bonded in a 1-coordinate geometry to two Li1+ and one H1- atom. In the twenty-fourth H1- site, H1- is bonded in a distorted single-bond geometry to one Li1+ and one H1- atom.