Materials Data on Na2Pr4Cl9O2 by Materials Project

Abstract

Na2Pr4O2Cl9 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Na is bonded to six Cl atoms to form a mixture of distorted edge and corner-sharing NaCl6 pentagonal pyramids. There are a spread of Na–Cl bond distances ranging from 2.83–2.96 Å. There are three inequivalent Pr sites. In the first Pr site, Pr is bonded in a 2-coordinate geometry to two equivalent O and six Cl atoms. Both Pr–O bond lengths are 2.41 Å. There are a spread of Pr–Cl bond distances ranging from 2.90–3.15 Å. In the second Pr site, Pr is bonded in a 2-coordinate geometry to two equivalent O and seven Cl atoms. There are one shorter (2.33 Å) and one longer (2.34 Å) Pr–O bond lengths. There are a spread of Pr–Cl bond distances ranging from 2.92–3.42 Å. In the third Pr site, Pr is bonded in a 2-coordinate geometry to two equivalent O and six Cl atoms. Both Pr–O bond lengths are 2.39 Å. There are a spread of Pr–Cl bond distances ranging from 2.92–3.27 Å. O is bonded to four Pr atoms to form edge-sharing OPr4 tetrahedra. There are six inequivalent Cl sites. In the first Cl site, Cl is bonded in a see-saw-like geometry to two equivalent Na and two Pr atoms. In the second Cl site, Cl is bonded in a distorted see-saw-like geometry to one Na and three Pr atoms. In the third Cl site, Cl is bonded in a distorted T-shaped geometry to three Pr atoms. In the fourth Cl site, Cl is bonded in a 2-coordinate geometry to two equivalent Na and four Pr atoms. In the fifth Cl site, Cl is bonded in a rectangular see-saw-like geometry to two equivalent Na and two Pr atoms. In the sixth Cl site, Cl is bonded in a distorted T-shaped geometry to three Pr atoms.