Materials Data on CsPr2Cl7 by Materials Project
CsPr2Cl7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.30–4.06 Å. In the second Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.48–4.15 Å. There are three inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Pr–Cl bond distances ranging from 2.83–2.99 Å. In the second Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Pr–Cl bond distances ranging from 2.75–3.09 Å. In the third Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Pr–Cl bond distances ranging from 2.88–3.09 Å. There are ten inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two Cs1+ and two Pr3+ atoms. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Cs1+ and two Pr3+ atoms. In the third Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to two Pr3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to two equivalent Pr3+ atoms. In the fifth Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to one Cs1+ and three Pr3+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to two Cs1+ and two equivalent Pr3+ atoms. In the seventh Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to one Cs1+ and three Pr3+ atoms. In the eighth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to one Cs1+ and three Pr3+ atoms. In the ninth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Cs1+ and two Pr3+ atoms. In the tenth Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to two Cs1+ and two Pr3+ atoms.