Materials Data on Cs3TlNi3F10 by Materials Project
Cs3Ni3TlF10 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Cs–F bond distances ranging from 2.89–3.20 Å. In the second Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Cs–F bond distances ranging from 2.90–3.21 Å. In the third Cs1+ site, Cs1+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of Cs–F bond distances ranging from 3.04–3.61 Å. There are four inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six F1- atoms to form a mixture of face and corner-sharing NiF6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Ni–F bond distances ranging from 1.95–2.12 Å. In the second Ni2+ site, Ni2+ is bonded to six F1- atoms to form a mixture of face and corner-sharing NiF6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Ni–F bond distances ranging from 1.95–2.11 Å. In the third Ni2+ site, Ni2+ is bonded to six F1- atoms to form face-sharing NiF6 octahedra. There are two shorter (2.02 Å) and four longer (2.05 Å) Ni–F bond lengths. In the fourth Ni2+ site, Ni2+ is bonded to six F1- atoms to form face-sharing NiF6 octahedra. All Ni–F bond lengths are 2.03 Å. Tl1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Tl–F bond distances ranging from 2.98–3.33 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to two Cs1+, one Ni2+, and two equivalent Tl1+ atoms. In the second F1- site, F1- is bonded in a 1-coordinate geometry to four Cs1+, one Ni2+, and one Tl1+ atom. In the third F1- site, F1- is bonded in a linear geometry to three Cs1+, two Ni2+, and one Tl1+ atom. In the fourth F1- site, F1- is bonded in a 6-coordinate geometry to four Cs1+ and two Ni2+ atoms. In the fifth F1- site, F1- is bonded in a 6-coordinate geometry to three Cs1+, two Ni2+, and one Tl1+ atom. In the sixth F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Cs1+, two Ni2+, and two equivalent Tl1+ atoms. In the seventh F1- site, F1- is bonded in a 2-coordinate geometry to four Cs1+ and two Ni2+ atoms.