DOE OSTI2020
Rb3Pr(OCl3)2 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are three inequivalent Rb sites. In the first Rb site, Rb is bonded to six Cl atoms to form distorted face-sharing RbCl6 pentagonal pyramids. There are three shorter (3.34 Å) and three longer (3.73 Å) Rb–Cl bond lengths. In the second Rb site, Rb is bonded in a 8-coordinate geometry to one O and seven Cl atoms. The Rb–O bond length is 3.05 Å. There are a spread of Rb–Cl bond distances ranging from 3.17–3.75 Å. In the third Rb site, Rb is bonded in a distorted hexagonal planar geometry to six equivalent Cl atoms. All Rb–Cl bond lengths are 3.27 Å. Pr is bonded in a 2-coordinate geometry to two equivalent O and six Cl atoms. Both Pr–O bond lengths are 2.47 Å. There are a spread of Pr–Cl bond distances ranging from 2.86–2.93 Å. O is bonded in a 2-coordinate geometry to one Rb, one Pr, and one Cl atom. The O–Cl bond length is 2.45 Å. There are four inequivalent Cl sites. In the first Cl site, Cl is bonded in a 5-coordinate geometry to four Rb and one O atom. In the second Cl site, Cl is bonded in a 5-coordinate geometry to four Rb and one Pr atom. In the third Cl site, Cl is bonded in a 5-coordinate geometry to four equivalent Rb and one Pr atom. In the fourth Cl site, Cl is bonded to two Rb and two equivalent Pr atoms to form a mixture of edge and corner-sharing ClRb2Pr2 tetrahedra.