Materials Data on Tm2SiO5 by Materials Project
Tm2SiO5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tm–O bond distances ranging from 2.19–2.66 Å. In the second Tm3+ site, Tm3+ is bonded to seven O2- atoms to form distorted TmO7 pentagonal bipyramids that share corners with four equivalent SiO4 tetrahedra, edges with three equivalent TmO7 pentagonal bipyramids, and an edgeedge with one SiO4 tetrahedra. There are a spread of Tm–O bond distances ranging from 2.22–2.42 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent TmO7 pentagonal bipyramids and an edgeedge with one TmO7 pentagonal bipyramid. There are a spread of Si–O bond distances ranging from 1.63–1.68 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Tm3+ atoms to form a mixture of corner and edge-sharing OTm4 tetrahedra. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Tm3+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Tm3+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Tm3+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Tm3+ and one Si4+ atom.