Materials Data on Rb2NaTmCl6 by Materials Project

Abstract

Rb2NaTmCl6 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/nbm space group. The structure is three-dimensional. Rb1+ is bonded to twelve Cl1- atoms to form RbCl12 cuboctahedra that share corners with twelve equivalent RbCl12 cuboctahedra, faces with six equivalent RbCl12 cuboctahedra, faces with four NaCl6 octahedra, and faces with four TmCl6 octahedra. There are a spread of Rb–Cl bond distances ranging from 3.78–3.80 Å. There are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six Cl1- atoms to form NaCl6 octahedra that share corners with six TmCl6 octahedra and faces with eight equivalent RbCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Na–Cl bond lengths are 2.76 Å. In the second Na1+ site, Na1+ is bonded to six Cl1- atoms to form NaCl6 octahedra that share corners with six TmCl6 octahedra and faces with eight equivalent RbCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Na–Cl bond lengths are 2.76 Å. There are two inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded to six Cl1- atoms to form TmCl6 octahedra that share corners with six NaCl6 octahedra and faces with eight equivalent RbCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Tm–Cl bond lengths are 2.60 Å. In the second Tm3+ site, Tm3+ is bonded to six Cl1- atoms to form TmCl6 octahedra that share corners with six NaCl6 octahedra and faces with eight equivalent RbCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Tm–Cl bond lengths are 2.60 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted linear geometry to four equivalent Rb1+, one Na1+, and one Tm3+ atom. In the second Cl1- site, Cl1- is bonded in a distorted linear geometry to four equivalent Rb1+, one Na1+, and one Tm3+ atom. In the third Cl1- site, Cl1- is bonded in a distorted linear geometry to four equivalent Rb1+, one Na1+, and one Tm3+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted linear geometry to four equivalent Rb1+, one Na1+, and one Tm3+ atom.