Materials Data on Li2BeH4 by Materials Project

Abstract

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 to four H1- atoms to form distorted LiH4 trigonal pyramids that share a cornercorner with one LiH4 tetrahedra and a cornercorner with one BeH4 tetrahedra. There are a spread of Li–H bond distances ranging from 1.83–1.97 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 1.84–2.19 Å. In the third Li1+ site, Li1+ is bonded in a T-shaped geometry to three H1- atoms. There are a spread of Li–H bond distances ranging from 1.91–1.99 Å. In the fourth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to three H1- atoms. There are a spread of Li–H bond distances ranging from 1.82–1.98 Å. In the fifth 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 1.83–2.12 Å. In the sixth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six H1- atoms. There are a spread of Li–H bond distances ranging from 1.91–2.17 Å. In the seventh Li1+ site, Li1+ is bonded to four H1- atoms to form distorted LiH4 tetrahedra that share corners with two equivalent BeH4 tetrahedra and a cornercorner with one LiH4 trigonal pyramid. There are a spread of Li–H bond distances ranging from 1.80–1.91 Å. In the eighth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to four H1- atoms. There are a spread of Li–H bond distances ranging from 1.80–2.12 Å. In the ninth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three H1- atoms. There are a spread of Li–H bond distances ranging from 1.75–1.87 Å. In the tenth 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 1.83–2.08 Å. In the eleventh 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 1.82–2.22 Å. In the twelfth Li1+ site, Li1+ is bonded in a 1-coordinate geometry to two H1- atoms. There is one shorter (1.77 Å) and one longer (2.00 Å) Li–H bond length. There are six inequivalent Be2+ sites. In the first Be2+ site, Be2+ is bonded to four H1- atoms to form BeH4 tetrahedra that share corners with two equivalent LiH4 tetrahedra and a cornercorner with one LiH4 trigonal pyramid. There are a spread of Be–H bond distances ranging from 1.41–1.54 Å. In the second 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 1.43–1.49 Å. In the third Be2+ site, Be2+ is bonded in an L-shaped geometry to two H1- atoms. There is one shorter (1.44 Å) and one longer (1.50 Å) Be–H bond length. In the fourth Be2+ site, Be2+ is bonded in a trigonal non-coplanar geometry to three H1- atoms. There is two shorter (1.42 Å) and one longer (1.50 Å) Be–H bond length. In the fifth 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 sixth Be2+ site, Be2+ is bonded in an L-shaped geometry to two H1- atoms. There is one shorter (1.43 Å) and one longer (1.44 Å) Be–H bond length. 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 in a trigonal non-coplanar geometry to three Li1+ atoms. In the third H1- site, H1- is bonded in an L-shaped geometry to one Li1+ and one H1- atom. The H–H bond length is 0.76 Å. In the fourth H1- site, H1- is bonded in a distorted L-shaped geometry to one Li1+ and one H1- atom. The H–H bond length is 0.78 Å. In the fifth H1- site, H1- is bonded in a distorted trigonal non-coplanar geometry to two Li1+ and one H1- atom. The H–H bond length is 0.79 Å. In the sixth 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 seventh H1- site, H1- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one Be2+ atom. In the eighth H1- site, H1- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one Be2+ atom. In the ninth H1- site, H1- is bonded in a distorted trigonal non-coplanar geometry to two Li1+ and one Be2+ atom. In the tenth H1- site, H1- is bonded in a distorted trigonal non-coplanar geometry to two Li1+ and one Be2+ atom. In the eleventh H1- site, H1- is bonded in a distorted T-shaped geometry to two Li1+ and one Be2+ atom. In the twelfth H1- site, H1- is bonded in a T-shaped geometry to two Li1+ and one Be2+ atom. In the thirteenth H1- site, H1- is bonded in a distorted T-shaped geometry to two Li1+ and one Be2+ atom. In the fourteenth H1- site, H1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one Be2+ atom. In the fifteenth H1- site, H1- is bonded in a distorted L-shaped geometry to one Li1+ and one H1- atom. In the sixteenth H1- site, H1- is bonded in a distorted single-bond geometry to one Li1+ and one H1- atom. In the seventeenth H1- site, H1- is bonded in a distorted tetrahedral geometry to three Li1+ and one Be2+ atom. In the eighteenth H1- site, H1- is bonded in a 3-coordinate geometry to one Li1+ and two Be2+ atoms. In the nineteenth H1- site, H1- is bonded in a 1-coordinate geometry to one Li1+ and one H1- atom. In the twentieth H1- site, H1- is bonded in a 2-coordinate geometry to one Li1+ and one H1- atom. In the twenty-first H1- site, H1- is bonded in a 3-coordinate geometry to one Li1+ and two Be2+ atoms. In the twenty-second H1- site, H1- is bonded in a distorted trigonal planar geometry to two Li1+ and one Be2+ atom. In the twenty-third H1- site, H1- is bonded in a distorted T-shaped geometry to two Li1+ and one Be2+ atom. In the twenty-fourth H1- site, H1- is bonded in a tetrahedral geometry to four Li1+ atoms.