DOI: 10.17188/1700014
title: Materials Data on LaH16C4Cl3O4 by Materials Project

description: LaC4H16O4Cl3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two LaC4H16O4Cl3 clusters. La3+ is bonded in a 8-coordinate geometry to four O2- and four Cl1- atoms. There are a spread of La–O bond distances ranging from 2.54–2.57 Å. There are a spread of La–Cl bond distances ranging from 2.87–2.95 Å. There are four inequivalent C2- sites. In the first C2- site, C2- is bonded in a tetrahedral geometry to three H1+ and one O2- atom. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–O bond length is 1.44 Å. In the second C2- site, C2- is bonded in a tetrahedral geometry to three H1+ and one O2- atom. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. The C–O bond length is 1.45 Å. In the third C2- site, C2- is bonded in a tetrahedral geometry to three H1+ and one O2- atom. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–O bond length is 1.45 Å. In the fourth C2- site, C2- is bonded in a tetrahedral geometry to three H1+ and one O2- atom. All C–H bond lengths are 1.10 Å. The C–O bond length is 1.44 Å. There are fifteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one La3+, one C2-, and one H1+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one La3+, one C2-, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one La3+, one C2-, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one La3+, one C2-, and one H1+ atom. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent La3+ atoms. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one La3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one La3+ atom.