Materials Data on Rb3BiBr6 by Materials Project
Rb3BiBr6 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first 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 3.38–4.08 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 3.54–3.99 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 3.53–3.84 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in an octahedral geometry to six Br1- atoms. There are a spread of Bi–Br bond distances ranging from 2.87–2.92 Å. In the second Bi3+ site, Bi3+ is bonded in an octahedral geometry to six Br1- atoms. There are a spread of Bi–Br bond distances ranging from 2.87–2.93 Å. There are seven inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to four Rb1+ and one Bi3+ atom to form a mixture of distorted edge, face, and corner-sharing BrRb4Bi trigonal bipyramids. In the second Br1- site, Br1- is bonded in a 5-coordinate geometry to four Rb1+ and one Bi3+ atom. In the third Br1- site, Br1- is bonded in a 6-coordinate geometry to five Rb1+ and one Bi3+ atom. In the fourth Br1- site, Br1- is bonded to four Rb1+ and one Bi3+ atom to form a mixture of distorted face and corner-sharing BrRb4Bi square pyramids. In the fifth Br1- site, Br1- is bonded to four Rb1+ and one Bi3+ atom to form a mixture of distorted edge and corner-sharing BrRb4Bi trigonal bipyramids. In the sixth Br1- site, Br1- is bonded to four Rb1+ and one Bi3+ atom to form a mixture of distorted edge and corner-sharing BrRb4Bi trigonal bipyramids. In the seventh Br1- site, Br1- is bonded in a 4-coordinate geometry to three Rb1+ and one Bi3+ atom.