Materials Data on Ce2MgNi2 by Materials Project

Abstract

Ce2Ni2Mg crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted rectangular see-saw-like geometry to four Ni atoms. There are two shorter (2.97 Å) and two longer (3.00 Å) Mg–Ni bond lengths. In the second Mg site, Mg is bonded in a distorted rectangular see-saw-like geometry to four Ni atoms. There are a spread of Mg–Ni bond distances ranging from 2.91–3.00 Å. There are four inequivalent Ce sites. In the first Ce site, Ce is bonded in a 6-coordinate geometry to six Ni atoms. There are a spread of Ce–Ni bond distances ranging from 2.80–2.92 Å. In the second Ce site, Ce is bonded in a 6-coordinate geometry to six Ni atoms. There are a spread of Ce–Ni bond distances ranging from 2.82–2.90 Å. In the third Ce site, Ce is bonded in a 6-coordinate geometry to six Ni atoms. There are a spread of Ce–Ni bond distances ranging from 2.83–2.91 Å. In the fourth Ce site, Ce is bonded in a 6-coordinate geometry to six Ni atoms. There are a spread of Ce–Ni bond distances ranging from 2.80–2.93 Å. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to two equivalent Mg, six Ce, and one Ni atom. The Ni–Ni bond length is 2.80 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to two equivalent Mg, six Ce, and one Ni atom. The Ni–Ni bond length is 2.75 Å. In the third Ni site, Ni is bonded in a 9-coordinate geometry to two Mg, six Ce, and one Ni atom. In the fourth Ni site, Ni is bonded in a 9-coordinate geometry to two Mg, six Ce, and one Ni atom.