DOI: 10.17188/1684525
title: Materials Data on ErAl3(H3C)12 by Materials Project

description: ErAl3(CH3)12 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four ErAl3(CH3)12 clusters. Er3+ is bonded in a 6-coordinate geometry to six C4- and twelve H1+ atoms. There are four shorter (2.52 Å) and two longer (2.53 Å) Er–C bond lengths. There are a spread of Er–H bond distances ranging from 2.60–2.69 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in a tetrahedral geometry to four C4- atoms. There are two shorter (1.98 Å) and two longer (2.10 Å) Al–C bond lengths. In the second Al3+ site, Al3+ is bonded in a tetrahedral geometry to four C4- atoms. There are a spread of Al–C bond distances ranging from 1.98–2.10 Å. There are six inequivalent C4- sites. In the first C4- site, C4- is bonded in a distorted trigonal non-coplanar geometry to one Er3+, one Al3+, and three H1+ atoms. There is one shorter (1.10 Å) and two longer (1.11 Å) C–H bond length. In the second C4- site, C4- is bonded to one Al3+ and three H1+ atoms to form corner-sharing CAlH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the third C4- site, C4- is bonded in a distorted trigonal non-coplanar geometry to one Er3+, one Al3+, and three H1+ atoms. There is one shorter (1.10 Å) and two longer (1.11 Å) C–H bond length. In the fourth C4- site, C4- is bonded in a distorted trigonal non-coplanar geometry to one Er3+, one Al3+, and three H1+ atoms. There is one shorter (1.10 Å) and two longer (1.11 Å) C–H bond length. In the fifth C4- site, C4- is bonded to one Al3+ and three H1+ atoms to form corner-sharing CAlH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the sixth C4- site, C4- is bonded to one Al3+ and three H1+ atoms to form corner-sharing CAlH3 tetrahedra. All C–H bond lengths are 1.10 Å. There are sixteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one Er3+ and one C4- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one Er3+ and one C4- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one Er3+ and one C4- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one Er3+ and one C4- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one Er3+ and one C4- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one Er3+ and one C4- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom.