Materials Data on Rb3GePSe7 by Materials Project
Rb3GePSe7 crystallizes in the triclinic P-1 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 Se+1.71- atoms. There are a spread of Rb–Se bond distances ranging from 3.46–4.14 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine Se+1.71- atoms. There are a spread of Rb–Se bond distances ranging from 3.54–3.94 Å. In the third Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Se+1.71- atoms. There are a spread of Rb–Se bond distances ranging from 3.53–3.96 Å. Ge4+ is bonded to four Se+1.71- atoms to form edge-sharing GeSe4 tetrahedra. There are a spread of Ge–Se bond distances ranging from 2.30–2.45 Å. P5+ is bonded in a tetrahedral geometry to four Se+1.71- atoms. There are a spread of P–Se bond distances ranging from 2.19–2.33 Å. There are seven inequivalent Se+1.71- sites. In the first Se+1.71- site, Se+1.71- is bonded in a 1-coordinate geometry to four Rb1+ and one P5+ atom. In the second Se+1.71- site, Se+1.71- is bonded in a 1-coordinate geometry to three Rb1+ and one P5+ atom. In the third Se+1.71- site, Se+1.71- is bonded in a distorted single-bond geometry to three Rb1+ and one Ge4+ atom. In the fourth Se+1.71- site, Se+1.71- is bonded in a 4-coordinate geometry to two Rb1+ and two equivalent Ge4+ atoms. In the fifth Se+1.71- site, Se+1.71- is bonded in a 6-coordinate geometry to five Rb1+ and one Ge4+ atom. In the sixth Se+1.71- site, Se+1.71- is bonded in a 1-coordinate geometry to four Rb1+ and one P5+ atom. In the seventh Se+1.71- site, Se+1.71- is bonded in a 5-coordinate geometry to four Rb1+ and one P5+ atom.