Materials Data on Cs3LaBr6 by Materials Project
Cs3LaBr6 crystallizes in the monoclinic P2_1/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 Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.53–4.25 Å. In the second Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.72–4.32 Å. In the third Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.65–4.12 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in an octahedral geometry to six Br1- atoms. There are a spread of La–Br bond distances ranging from 2.94–2.97 Å. In the second La3+ site, La3+ is bonded in an octahedral geometry to six Br1- atoms. There are a spread of La–Br bond distances ranging from 2.92–2.99 Å. There are six inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 4-coordinate geometry to four Cs1+ and one La3+ atom. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to five Cs1+ and one La3+ atom. In the third Br1- site, Br1- is bonded in a 1-coordinate geometry to four Cs1+ and one La3+ atom. In the fourth Br1- site, Br1- is bonded in a 1-coordinate geometry to four Cs1+ and one La3+ atom. In the fifth Br1- site, Br1- is bonded in a 5-coordinate geometry to four Cs1+ and one La3+ atom. In the sixth Br1- site, Br1- is bonded in a 5-coordinate geometry to four Cs1+ and one La3+ atom.