Materials Data on YbWBrO4 by Materials Project
YbWO4Br crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- and two equivalent Br1- atoms. There are a spread of Yb–O bond distances ranging from 2.24–2.38 Å. There are one shorter (3.07 Å) and one longer (3.13 Å) Yb–Br bond lengths. In the second Yb3+ site, Yb3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Yb–O bond distances ranging from 2.24–2.41 Å. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of W–O bond distances ranging from 1.79–1.87 Å. In the second W6+ site, W6+ is bonded in a distorted tetrahedral geometry to four O2- atoms. There are a spread of W–O bond distances ranging from 1.79–1.87 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Yb3+, one W6+, and one Br1- atom. The O–Br bond length is 2.46 Å. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Yb3+ and one W6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Yb3+ and one W6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Yb3+ and one W6+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Yb3+ and one W6+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one Yb3+ and one W6+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Yb3+ and one W6+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Yb3+ and one W6+ atom. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Yb3+ atoms. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to one O2- atom.