Materials Data on Rb3Ge2Br7 by Materials Project

Rb3Ge2Br7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine Br1- atoms. There are a spread of Rb–Br bond distances ranging from 3.57–3.75 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Rb–Br bond distances ranging from 3.45–3.81 Å. In the third Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Rb–Br bond distances ranging from 3.46–3.88 Å. There are two inequivalent Ge2+ sites. In the first Ge2+ site, Ge2+ is bonded in a 5-coordinate geometry to five Br1- atoms. There are a spread of Ge–Br bond distances ranging from 2.56–3.34 Å. In the second Ge2+ site, Ge2+ is bonded in a distorted rectangular see-saw-like geometry to four Br1- atoms. There are a spread of Ge–Br bond distances ranging from 2.56–3.28 Å. There are seven inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted rectangular see-saw-like geometry to three Rb1+ and one Ge2+ atom. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to four Rb1+ and two equivalent Ge2+ atoms. In the third Br1- site, Br1- is bonded in a 1-coordinate geometry to three Rb1+ and one Ge2+ atom. In the fourth Br1- site, Br1- is bonded in a 1-coordinate geometry to three Rb1+ and one Ge2+ atom. In the fifth Br1- site, Br1- is bonded to four Rb1+ and two Ge2+ atoms to form BrRb4Ge2 octahedra that share corners with two equivalent BrRb4Ge2 octahedra, corners with three equivalent BrRb4Ge square pyramids, and a faceface with one BrRb4Ge square pyramid. The corner-sharing octahedral tilt angles are 28°. In the sixth Br1- site, Br1- is bonded in a 5-coordinate geometry to four Rb1+ and one Ge2+ atom. In the seventh Br1- site, Br1- is bonded to four Rb1+ and one Ge2+ atom to form distorted BrRb4Ge square pyramids that share corners with three equivalent BrRb4Ge2 octahedra, an edgeedge with one BrRb4Ge square pyramid, and a faceface with one BrRb4Ge2 octahedra. The corner-sharing octahedra tilt angles range from 40–50°.