Materials Data on Nd2Mn2CuSi3 by Materials Project

Abstract

Nd2Mn2CuSi3 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 10-coordinate geometry to ten Si4- atoms. There are a spread of Nd–Si bond distances ranging from 3.08–3.20 Å. In the second Nd3+ site, Nd3+ is bonded in a 6-coordinate geometry to six Si4- atoms. There are four shorter (3.09 Å) and two longer (3.21 Å) Nd–Si bond lengths. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to two equivalent Cu2+ and two equivalent Si4- atoms to form a mixture of distorted corner and edge-sharing MnCu2Si2 tetrahedra. Both Mn–Cu bond lengths are 2.57 Å. Both Mn–Si bond lengths are 2.41 Å. In the second Mn2+ site, Mn2+ is bonded to two equivalent Cu2+ and two equivalent Si4- atoms to form a mixture of corner and edge-sharing MnCu2Si2 tetrahedra. Both Mn–Cu bond lengths are 2.51 Å. Both Mn–Si bond lengths are 2.47 Å. Cu2+ is bonded in a 5-coordinate geometry to four Mn2+ and one Si4- atom. The Cu–Si bond length is 2.36 Å. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to six Nd3+, one Cu2+, and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.38 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to six Nd3+ and three Si4- atoms. The Si–Si bond length is 2.47 Å. In the third Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent Nd3+, four Mn2+, and one Si4- atom.