Materials Data on Er2TiO5 by Materials Project

Abstract

Er2TiO5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Er–O bond distances ranging from 1.79–2.36 Å. In the second Er3+ site, Er3+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Er–O bond distances ranging from 1.53–2.32 Å. In the third Er3+ site, Er3+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Er–O bond distances ranging from 1.55–2.34 Å. In the fourth Er3+ site, Er3+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Er–O bond distances ranging from 1.78–2.36 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Ti–O bond distances ranging from 1.66–2.24 Å. In the second Ti4+ site, Ti4+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Ti–O bond distances ranging from 1.26–2.03 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Er3+ and one Ti4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Er3+ and one Ti4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Er3+ and one Ti4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Er3+ and one Ti4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Er3+ and one Ti4+ atom. In the sixth O2- site, O2- is bonded in an L-shaped geometry to two Er3+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Er3+ and one Ti4+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Er3+ and one Ti4+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one Er3+ and one Ti4+ atom. In the tenth O2- site, O2- is bonded in a distorted L-shaped geometry to two Er3+ atoms.