Materials Data on Rb3MnH5 by Materials Project
Rb3MnH5 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a linear geometry to two equivalent H1- atoms. Both Rb–H bond lengths are 3.02 Å. In the second Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to eight H1- atoms. There are a spread of Rb–H bond distances ranging from 2.91–3.21 Å. Mn2+ is bonded in a tetrahedral geometry to four equivalent H1- atoms. All Mn–H bond lengths are 1.76 Å. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded in a distorted single-bond geometry to three equivalent Rb1+ and one Mn2+ atom. In the second H1- site, H1- is bonded to six Rb1+ atoms to form corner-sharing HRb6 octahedra. The corner-sharing octahedra tilt angles range from 0–29°.