Materials Data on PrMoBrO4 by Materials Project

PrMoO4Br crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to five O2- and three Br1- atoms. There are a spread of Pr–O bond distances ranging from 2.43–2.69 Å. There are two shorter (3.02 Å) and one longer (3.03 Å) Pr–Br bond lengths. In the second Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to seven O2- and one Br1- atom. There are a spread of Pr–O bond distances ranging from 2.42–2.88 Å. The Pr–Br bond length is 3.08 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 1.78–1.83 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 1.77–1.83 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Pr3+, one Mo6+, and three equivalent Br1- atoms. There are a spread of O–Br bond distances ranging from 3.47–3.69 Å. In the second O2- site, O2- is bonded in a distorted linear geometry to one Pr3+, one Mo6+, and one Br1- atom. The O–Br bond length is 3.25 Å. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Pr3+, one Mo6+, and two equivalent Br1- atoms. There are one shorter (3.45 Å) and one longer (3.54 Å) O–Br bond lengths. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Pr3+, one Mo6+, and two equivalent Br1- atoms. There are one shorter (3.43 Å) and one longer (3.56 Å) O–Br bond lengths. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Pr3+, one Mo6+, and one Br1- atom. The O–Br bond length is 3.19 Å. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Pr3+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to one Pr3+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Pr3+ 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 Pr3+ atoms. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to two Pr3+ and nine O2- atoms.