Materials Data on BaTm2O4 by Materials Project

Abstract

BaTm2O4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–2.98 Å. In the second Ba2+ site, Ba2+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There are one shorter (2.66 Å) and two longer (2.68 Å) Ba–O bond lengths. There are three inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded to six O2- atoms to form a mixture of face and corner-sharing TmO6 octahedra. The corner-sharing octahedra tilt angles range from 18–22°. There are a spread of Tm–O bond distances ranging from 2.15–2.34 Å. In the second Tm3+ site, Tm3+ is bonded to six O2- atoms to form a mixture of distorted edge, face, and corner-sharing TmO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Tm–O bond distances ranging from 2.18–2.36 Å. In the third Tm3+ site, Tm3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Tm–O bond distances ranging from 2.15–2.80 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to four Tm3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Tm3+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two equivalent Tm3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Tm3+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Tm3+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two equivalent Tm3+ atoms. In the seventh O2- site, O2- is bonded in a distorted square co-planar geometry to four Tm3+ atoms.