Materials Data on Cs3Nb6SBr17 by Materials Project
Cs3Nb6SBr17 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to twelve Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.56–4.34 Å. In the second Cs1+ site, Cs1+ is bonded in a distorted q6 geometry to ten Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.68–3.98 Å. There are three inequivalent Nb+2.67+ sites. In the first Nb+2.67+ site, Nb+2.67+ is bonded to one S2- and five Br1- atoms to form a mixture of face, edge, and corner-sharing NbSBr5 octahedra. The corner-sharing octahedra tilt angles range from 41–49°. The Nb–S bond length is 2.38 Å. There are a spread of Nb–Br bond distances ranging from 2.62–2.92 Å. In the second Nb+2.67+ site, Nb+2.67+ is bonded to one S2- and five Br1- atoms to form a mixture of face, edge, and corner-sharing NbSBr5 octahedra. The corner-sharing octahedra tilt angles range from 42–44°. The Nb–S bond length is 2.39 Å. There are a spread of Nb–Br bond distances ranging from 2.61–2.78 Å. In the third Nb+2.67+ site, Nb+2.67+ is bonded to one S2- and five Br1- atoms to form a mixture of face, edge, and corner-sharing NbSBr5 octahedra. The corner-sharing octahedra tilt angles range from 42–43°. The Nb–S bond length is 2.40 Å. There are a spread of Nb–Br bond distances ranging from 2.62–2.73 Å. S2- is bonded in a distorted pentagonal pyramidal geometry to six Nb+2.67+ atoms. There are nine inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 3-coordinate geometry to two equivalent Cs1+ and one Nb+2.67+ atom. In the second Br1- site, Br1- is bonded in a 4-coordinate geometry to two equivalent Cs1+ and two Nb+2.67+ atoms. In the third Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Cs1+ and two Nb+2.67+ atoms. In the fourth Br1- site, Br1- is bonded in a 3-coordinate geometry to one Cs1+ and two Nb+2.67+ atoms. In the fifth Br1- site, Br1- is bonded in a 2-coordinate geometry to one Cs1+ and two Nb+2.67+ atoms. In the sixth Br1- site, Br1- is bonded in a 2-coordinate geometry to three Cs1+ and two equivalent Nb+2.67+ atoms. In the seventh Br1- site, Br1- is bonded in a 1-coordinate geometry to four Cs1+ and one Nb+2.67+ atom. In the eighth Br1- site, Br1- is bonded in a distorted bent 120 degrees geometry to two equivalent Cs1+ and two equivalent Nb+2.67+ atoms. In the ninth Br1- site, Br1- is bonded in a 3-coordinate geometry to one Cs1+ and two Nb+2.67+ atoms.