Materials Data on Ba2YbCl7 by Materials Project
Ba2YbCl7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.13–3.43 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.10–3.40 Å. Yb3+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Yb–Cl bond distances ranging from 2.74–2.93 Å. There are seven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three Ba2+ and one Yb3+ atom. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three Ba2+ and one Yb3+ atom. In the third Cl1- site, Cl1- is bonded in a T-shaped geometry to two Ba2+ and one Yb3+ atom. In the fourth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three Ba2+ and one Yb3+ atom. In the fifth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three Ba2+ and one Yb3+ atom. In the sixth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three Ba2+ and one Yb3+ atom. In the seventh Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three Ba2+ and one Yb3+ atom.