Materials Data on UMn5P3 by Materials Project

Abstract

UMn5P3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. U is bonded in a 8-coordinate geometry to six P atoms. There are a spread of U–P bond distances ranging from 2.82–2.88 Å. There are five inequivalent Mn sites. In the first Mn site, Mn is bonded to four P atoms to form a mixture of distorted corner and edge-sharing MnP4 tetrahedra. There are two shorter (2.31 Å) and two longer (2.32 Å) Mn–P bond lengths. In the second Mn site, Mn is bonded to four P atoms to form a mixture of distorted corner and edge-sharing MnP4 tetrahedra. There are a spread of Mn–P bond distances ranging from 2.24–2.36 Å. In the third Mn site, Mn is bonded to four P atoms to form a mixture of corner and edge-sharing MnP4 tetrahedra. There are a spread of Mn–P bond distances ranging from 2.30–2.37 Å. In the fourth Mn site, Mn is bonded to four P atoms to form a mixture of corner and edge-sharing MnP4 tetrahedra. There are two shorter (2.23 Å) and two longer (2.27 Å) Mn–P bond lengths. In the fifth Mn site, Mn is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Mn–P bond distances ranging from 2.39–2.56 Å. There are three inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to two equivalent U and seven Mn atoms. In the second P site, P is bonded in a 9-coordinate geometry to two equivalent U and seven Mn atoms. In the third P site, P is bonded in a 9-coordinate geometry to two equivalent U and seven Mn atoms.