Materials Data on SrCeMg14 by Materials Project

Abstract

SrMg14Ce crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Sr is bonded to ten Mg and two equivalent Ce atoms to form SrCe2Mg10 cuboctahedra that share corners with four equivalent MgMg10 cuboctahedra, corners with six equivalent SrCe2Mg10 cuboctahedra, edges with two equivalent CeSr2Mg10 cuboctahedra, faces with two equivalent MgMg10 cuboctahedra, and faces with two equivalent CeSr2Mg10 cuboctahedra. There are a spread of Sr–Mg bond distances ranging from 3.27–3.45 Å. Both Sr–Ce bond lengths are 3.53 Å. There are seven inequivalent Mg sites. In the first Mg site, Mg is bonded to ten Mg atoms to form distorted MgMg10 cuboctahedra that share corners with four equivalent SrCe2Mg10 cuboctahedra, corners with four equivalent MgMg10 cuboctahedra, edges with two equivalent MgMg10 cuboctahedra, faces with two equivalent MgMg10 cuboctahedra, and faces with two equivalent CeSr2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.23–3.34 Å. In the second Mg site, Mg is bonded to ten Mg atoms to form distorted MgMg10 cuboctahedra that share corners with four equivalent MgMg10 cuboctahedra, corners with four equivalent CeSr2Mg10 cuboctahedra, edges with two equivalent MgMg10 cuboctahedra, faces with two equivalent SrCe2Mg10 cuboctahedra, and faces with two equivalent MgMg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.25–3.31 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Sr, six Mg, and two equivalent Ce atoms. There are a spread of Mg–Mg bond distances ranging from 3.32–3.39 Å. There are one shorter (3.25 Å) and one longer (3.36 Å) Mg–Ce bond lengths. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to twelve Mg atoms. There are a spread of Mg–Mg bond distances ranging from 3.18–3.56 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to one Sr, nine Mg, and one Ce atom. There are a spread of Mg–Mg bond distances ranging from 3.23–3.45 Å. The Mg–Ce bond length is 3.39 Å. In the sixth Mg site, Mg is bonded in a 12-coordinate geometry to nine Mg and one Ce atom. The Mg–Ce bond length is 3.33 Å. In the seventh Mg site, Mg is bonded in a 1-coordinate geometry to one Sr and nine Mg atoms. Ce is bonded to two equivalent Sr and ten Mg atoms to form CeSr2Mg10 cuboctahedra that share corners with four equivalent MgMg10 cuboctahedra, corners with six equivalent CeSr2Mg10 cuboctahedra, edges with two equivalent SrCe2Mg10 cuboctahedra, faces with two equivalent SrCe2Mg10 cuboctahedra, and faces with two equivalent MgMg10 cuboctahedra.