Materials Data on ErMoBrO4 by Materials Project
ErMoO4Br crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in a 4-coordinate geometry to five O2- and three Br1- atoms. There are a spread of Er–O bond distances ranging from 2.27–2.87 Å. There are one shorter (2.88 Å) and two longer (2.90 Å) Er–Br bond lengths. In the second Er3+ site, Er3+ is bonded in a 7-coordinate geometry to six O2- and one Br1- atom. There are a spread of Er–O bond distances ranging from 2.27–2.41 Å. The Er–Br bond length is 2.98 Å. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.77–1.84 Å. In the second Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.77–1.86 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Er3+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one Er3+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Er3+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Er3+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Er3+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one Er3+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to one Er3+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Er3+ and one Mo6+ atom. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted water-like geometry to two equivalent Er3+ atoms. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to two Er3+ atoms.