Materials Data on NaHoCl4 by Materials Project

Abstract

NaHoCl4 is Baddeleyite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Na–Cl bond distances ranging from 2.78–3.28 Å. Ho3+ is bonded to seven Cl1- atoms to form distorted edge-sharing HoCl7 pentagonal bipyramids. There are a spread of Ho–Cl bond distances ranging from 2.57–2.79 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to two equivalent Na1+ and one Ho3+ atom. In the second Cl1- site, Cl1- is bonded to two equivalent Na1+ and two equivalent Ho3+ atoms to form a mixture of distorted corner and edge-sharing ClNa2Ho2 trigonal pyramids. In the third Cl1- site, Cl1- is bonded to two equivalent Na1+ and two equivalent Ho3+ atoms to form a mixture of corner and edge-sharing ClNa2Ho2 tetrahedra. In the fourth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to one Na1+ and two equivalent Ho3+ atoms.