Materials Data on Li3Ce4B12(H12Cl)4 by Materials Project

Abstract

Li3Ce4B12(H12Cl)4 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 2-coordinate geometry to four H+0.50+ atoms. There are two shorter (1.97 Å) and two longer (2.16 Å) Li–H bond lengths. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four H+0.50+ atoms. There are a spread of Li–H bond distances ranging from 1.99–2.16 Å. There are two inequivalent Ce+3.25+ sites. In the first Ce+3.25+ site, Ce+3.25+ is bonded to nine H+0.50+ and three Cl1- atoms to form distorted CeH9Cl3 cuboctahedra that share an edgeedge with one CeH9Cl3 cuboctahedra and faces with three BH4 tetrahedra. There are a spread of Ce–H bond distances ranging from 2.38–2.46 Å. There are a spread of Ce–Cl bond distances ranging from 2.95–2.99 Å. In the second Ce+3.25+ site, Ce+3.25+ is bonded in a 12-coordinate geometry to nine H+0.50+ and three Cl1- atoms. There are a spread of Ce–H bond distances ranging from 2.31–2.57 Å. There are a spread of Ce–Cl bond distances ranging from 2.93–2.96 Å. There are six inequivalent B3- sites. In the first B3- site, B3- is bonded to four H+0.50+ atoms to form BH4 tetrahedra that share a faceface with one CeH9Cl3 cuboctahedra. There is one shorter (1.21 Å) and three longer (1.24 Å) B–H bond length. In the second B3- site, B3- is bonded to four H+0.50+ atoms to form BH4 tetrahedra that share a faceface with one CeH9Cl3 cuboctahedra. There are a spread of B–H bond distances ranging from 1.21–1.24 Å. In the third B3- site, B3- is bonded to four H+0.50+ atoms to form BH4 tetrahedra that share a faceface with one CeH9Cl3 cuboctahedra. There are a spread of B–H bond distances ranging from 1.21–1.24 Å. In the fourth B3- site, B3- is bonded in a tetrahedral geometry to four H+0.50+ atoms. There is one shorter (1.22 Å) and three longer (1.23 Å) B–H bond length. In the fifth B3- site, B3- is bonded in a tetrahedral geometry to four H+0.50+ atoms. There are a spread of B–H bond distances ranging from 1.21–1.24 Å. In the sixth B3- site, B3- is bonded in a tetrahedral geometry to four H+0.50+ atoms. There are a spread of B–H bond distances ranging from 1.20–1.25 Å. There are twenty-four inequivalent H+0.50+ sites. In the first H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one Ce+3.25+ and one B3- atom. In the second H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one Ce+3.25+ and one B3- atom. In the third H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one Ce+3.25+ and one B3- atom. In the fourth H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one Ce+3.25+ and one B3- atom. In the fifth H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one Ce+3.25+ and one B3- atom. In the sixth H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Ce+3.25+ and one B3- atom. In the seventh H+0.50+ site, H+0.50+ is bonded in a water-like geometry to one Li1+ and one B3- atom. In the eighth H+0.50+ site, H+0.50+ is bonded in a water-like geometry to one Li1+ and one B3- atom. In the ninth H+0.50+ site, H+0.50+ is bonded in a water-like geometry to one Li1+ and one B3- atom. In the tenth H+0.50+ site, H+0.50+ is bonded in a distorted T-shaped geometry to two Li1+ and one B3- atom. In the eleventh H+0.50+ site, H+0.50+ is bonded in a water-like geometry to one Li1+ and one B3- atom. In the twelfth H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one B3- atom. In the thirteenth H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one Ce+3.25+ and one B3- atom. In the fourteenth H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one Ce+3.25+ and one B3- atom. In the fifteenth H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one Ce+3.25+ and one B3- atom. In the sixteenth H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one Ce+3.25+ and one B3- atom. In the seventeenth H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one Ce+3.25+ and one B3- atom. In the eighteenth H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one Ce+3.25+ and one B3- atom. In the nineteenth H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one Ce+3.25+ and one B3- atom. In the twentieth H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one Ce+3.25+ and one B3- atom. In the twenty-first H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Ce+3.25+ and one B3- atom. In the twenty-second H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one Ce+3.25+ and one B3- atom. In the twenty-third H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Ce+3.25+ and one B3- atom. In the twenty-fourth H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one Ce+3.25+ and one B3- atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a trigonal non-coplanar geometry to three Ce+3.25+ atoms. In the second Cl1- site, Cl1- is bonded in a trigonal non-coplanar geometry to three Ce+3.25+ atoms.