Materials Data on BaCuPClO4 by Materials Project
BaCuPO4Cl crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to seven O2- and three equivalent Cl1- atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.20 Å. There are a spread of Ba–Cl bond distances ranging from 3.15–3.27 Å. Cu2+ is bonded in a 4-coordinate geometry to four O2- and one Cl1- atom. There are a spread of Cu–O bond distances ranging from 1.98–2.10 Å. The Cu–Cl bond length is 2.84 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Cu2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, one Cu2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+, one Cu2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Cu2+, and one P5+ atom. Cl1- is bonded in a 4-coordinate geometry to three equivalent Ba2+ and one Cu2+ atom.