Materials Data on NdBr2Cl by Materials Project
NdBr2Cl crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to seven Br1- and two Cl1- atoms. There are a spread of Nd–Br bond distances ranging from 3.02–3.18 Å. There are one shorter (3.05 Å) and one longer (3.15 Å) Nd–Cl bond lengths. In the second Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to five Br1- and four Cl1- atoms. There are a spread of Nd–Br bond distances ranging from 3.04–3.27 Å. There are two shorter (2.89 Å) and two longer (2.92 Å) Nd–Cl bond lengths. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to three Nd3+ atoms. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to three Nd3+ atoms. In the third Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to three Nd3+ atoms. In the fourth Br1- site, Br1- is bonded in a 3-coordinate geometry to three Nd3+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to three Nd3+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to three Nd3+ atoms.