Materials Data on Cs3LaCl6 by Materials Project
Cs3LaCl6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.49–4.10 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.42–3.89 Å. In the third Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.67–4.18 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of La–Cl bond distances ranging from 2.77–2.81 Å. In the second La3+ site, La3+ is bonded in an octahedral geometry to six Cl1- atoms. There are two shorter (2.78 Å) and four longer (2.82 Å) La–Cl bond lengths. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Cs1+ and one La3+ atom. In the second Cl1- site, Cl1- is bonded to four Cs1+ and one La3+ atom to form distorted face-sharing ClCs4La square pyramids. In the third Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Cs1+ and one La3+ atom. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Cs1+ and one La3+ atom. In the fifth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Cs1+ and one La3+ atom. In the sixth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Cs1+ and one La3+ atom.