Materials Data on Sc2Mn12P7 by Materials Project

Abstract

Sc2Mn12P7 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are two inequivalent Sc sites. In the first Sc site, Sc is bonded in a 6-coordinate geometry to six equivalent P atoms. All Sc–P bond lengths are 2.74 Å. In the second Sc site, Sc is bonded in a 12-coordinate geometry to six equivalent P atoms. All Sc–P bond lengths are 2.75 Å. There are four inequivalent Mn sites. In the first Mn site, Mn is bonded to four P atoms to form a mixture of edge and corner-sharing MnP4 tetrahedra. There are a spread of Mn–P bond distances ranging from 2.27–2.33 Å. In the second Mn site, Mn is bonded to four P atoms to form a mixture of distorted edge and corner-sharing MnP4 tetrahedra. There are a spread of Mn–P bond distances ranging from 2.24–2.35 Å. In the third Mn site, Mn is bonded to four P atoms to form a mixture of edge and corner-sharing MnP4 tetrahedra. There are a spread of Mn–P bond distances ranging from 2.28–2.33 Å. In the fourth 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 2.44–2.55 Å. There are three inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to two equivalent Sc and seven Mn atoms. In the second P site, P is bonded in a 9-coordinate geometry to two equivalent Sc and seven Mn atoms. In the third P site, P is bonded in a 9-coordinate geometry to nine Mn atoms.