Materials Data on Cs3Ga2F9 by Materials Project
Cs3Ga2F9 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of Cs–F bond distances ranging from 3.11–3.45 Å. In the second Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of Cs–F bond distances ranging from 3.13–3.51 Å. In the third Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of Cs–F bond distances ranging from 3.21–3.69 Å. There are four inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to six F1- atoms to form distorted face-sharing GaF6 octahedra. There is three shorter (1.85 Å) and three longer (2.05 Å) Ga–F bond length. In the second Ga3+ site, Ga3+ is bonded to six F1- atoms to form distorted face-sharing GaF6 octahedra. There is three shorter (1.86 Å) and three longer (2.05 Å) Ga–F bond length. In the third Ga3+ site, Ga3+ is bonded to six F1- atoms to form distorted face-sharing GaF6 octahedra. There is three shorter (1.86 Å) and three longer (2.05 Å) Ga–F bond length. In the fourth Ga3+ site, Ga3+ is bonded to six F1- atoms to form distorted face-sharing GaF6 octahedra. There is three shorter (1.86 Å) and three longer (2.05 Å) Ga–F bond length. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to four Cs1+ and one Ga3+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to four Cs1+ and one Ga3+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to four Cs1+ and one Ga3+ atom. In the fourth F1- site, F1- is bonded in a distorted L-shaped geometry to four Cs1+ and two Ga3+ atoms. In the fifth F1- site, F1- is bonded in a single-bond geometry to four Cs1+ and one Ga3+ atom. In the sixth F1- site, F1- is bonded in an L-shaped geometry to four Cs1+ and two Ga3+ atoms.