Materials Data on Y11Mg76 by Materials Project

Abstract

Mg76Y11 is alpha-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are forty-one inequivalent Mg sites. In the first Mg site, Mg is bonded in a 11-coordinate geometry to eight Mg and three Y atoms. There are a spread of Mg–Mg bond distances ranging from 2.87–3.41 Å. There are two shorter (3.45 Å) and one longer (3.46 Å) Mg–Y bond lengths. In the second Mg site, Mg is bonded in a 12-coordinate geometry to eight Mg and four Y atoms. There are a spread of Mg–Mg bond distances ranging from 2.86–3.41 Å. There are three shorter (3.46 Å) and one longer (3.54 Å) Mg–Y bond lengths. In the third Mg site, Mg is bonded in a 12-coordinate geometry to nine Mg and three Y atoms. There are a spread of Mg–Mg bond distances ranging from 2.87–3.45 Å. There are a spread of Mg–Y bond distances ranging from 3.44–3.55 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to eight Mg and four Y atoms. There are a spread of Mg–Mg bond distances ranging from 2.86–3.39 Å. There are a spread of Mg–Y bond distances ranging from 3.45–3.56 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to eight Mg and four Y atoms. There are a spread of Mg–Mg bond distances ranging from 2.87–3.38 Å. There are a spread of Mg–Y bond distances ranging from 3.46–3.57 Å. In the sixth Mg site, Mg is bonded in a 11-coordinate geometry to eight Mg and three Y atoms. There are a spread of Mg–Mg bond distances ranging from 3.00–3.40 Å. There are two shorter (3.46 Å) and one longer (3.48 Å) Mg–Y bond lengths. In the seventh Mg site, Mg is bonded in a 11-coordinate geometry to eight Mg and three Y atoms. There are a spread of Mg–Mg bond distances ranging from 2.97–3.40 Å. There are two shorter (3.46 Å) and one longer (3.47 Å) Mg–Y bond lengths. In the eighth Mg site, Mg is bonded in a 12-coordinate geometry to nine Mg and three Y atoms. There are a spread of Mg–Mg bond distances ranging from 2.87–3.44 Å. There are two shorter (3.46 Å) and one longer (3.57 Å) Mg–Y bond lengths. In the ninth Mg site, Mg is bonded in a 12-coordinate geometry to nine Mg and three Y atoms. There are a spread of Mg–Mg bond distances ranging from 2.87–3.44 Å. There are two shorter (3.46 Å) and one longer (3.56 Å) Mg–Y bond lengths. In the tenth Mg site, Mg is bonded in a 12-coordinate geometry to nine Mg and three Y atoms. There are a spread of Mg–Mg bond distances ranging from 2.87–3.44 Å. There are a spread of Mg–Y bond distances ranging from 3.44–3.55 Å. In the eleventh Mg site, Mg is bonded in a 12-coordinate geometry to ten Mg and two Y atoms. There are a spread of Mg–Mg bond distances ranging from 2.89–3.43 Å. There are one shorter (3.44 Å) and one longer (3.56 Å) Mg–Y bond lengths. In the twelfth Mg site, Mg is bonded in a 12-coordinate geometry to nine Mg and three Y atoms. There are a spread of Mg–Mg bond distances ranging from 2.87–3.42 Å. There are a spread of Mg–Y bond distances ranging from 3.44–3.57 Å. In the thirteenth Mg site, Mg is bonded in a 12-coordinate geometry to nine Mg and three Y atoms. There are a spread of Mg–Mg bond distances ranging from 2.95–3.42 Å. There are a spread of Mg–Y bond distances ranging from 3.45–3.58 Å. In the fourteenth Mg site, Mg is bonded in a 12-coordinate geometry to nine Mg and three Y atoms. There are a spread of Mg–Mg bond distances ranging from 2.95–3.44 Å. There are two shorter (3.45 Å) and one longer (3.55 Å) Mg–Y bond lengths. In the fifteenth Mg site, Mg is bonded in a 12-coordinate geometry to nine Mg and three Y atoms. There are a spread of Mg–Mg bond distances ranging from 2.96–3.44 Å. There are a spread of Mg–Y bond distances ranging from 3.44–3.55 Å. In the sixteenth Mg site, Mg is bonded in a 11-coordinate geometry to nine Mg and two Y atoms. There are a spread of Mg–Mg bond distances ranging from 2.97–3.44 Å. There are one shorter (3.43 Å) and one longer (3.44 Å) Mg–Y bond lengths. In the seventeenth Mg site, Mg is bonded in a 11-coordinate geometry to eight Mg and three Y atoms. There are a spread of Mg–Mg bond distances ranging from 2.97–3.39 Å. There are one shorter (3.44 Å) and two longer (3.45 Å) Mg–Y bond lengths. In the eighteenth Mg site, Mg is bonded in a 11-coordinate geometry to eight Mg and three Y atoms. There are a spread of Mg–Mg bond distances ranging from 2.96–3.39 Å. There are a spread of Mg–Y bond distances ranging from 3.44–3.46 Å. In the nineteenth Mg site, Mg is bonded in a 11-coordinate geometry to nine Mg and two Y atoms. There are a spread of Mg–Mg bond distances ranging from 2.96–3.44 Å. There are one shorter (3.43 Å) and one longer (3.46 Å) Mg–Y bond lengths. In the twentieth Mg site, Mg is bonded to twelve Mg atoms to form distorted MgMg12 cuboctahedra that share corners with two equivalent MgYMg11 cuboctahedra, edges with four MgYMg11 cuboctahedra, and faces with three MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.19–3.36 Å. In the twenty-first Mg site, Mg is bonded to eleven Mg and one Y atom to form a mixture of distorted edge and corner-sharing MgYMg11 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.27–3.37 Å. The Mg–Y bond length is 3.20 Å. In the twenty-second Mg site, Mg is bonded to eleven Mg and one Y atom to form distorted MgYMg11 cuboctahedra that share corners with four MgYMg11 cuboctahedra, edges with four MgMg12 cuboctahedra, and faces with two MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.27–3.36 Å. The Mg–Y bond length is 3.20 Å. In the twenty-third Mg site, Mg is bonded in a 12-coordinate geometry to eleven Mg and one Y atom. There are a spread of Mg–Mg bond distances ranging from 3.27–3.35 Å. The Mg–Y bond length is 3.20 Å. In the twenty-fourth Mg site, Mg is bonded to eleven Mg and one Y atom to form distorted MgYMg11 cuboctahedra that share corners with two MgMg12 cuboctahedra, edges with four MgMg12 cuboctahedra, and a faceface with one MgYMg11 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.26–3.37 Å. The Mg–Y bond length is 3.20 Å. In the twenty-fifth Mg site, Mg is bonded to twelve Mg atoms to form distorted MgMg12 cuboctahedra that share corners with four MgYMg11 cuboctahedra, edges with two equivalent MgYMg11 cuboctahedra, and faces with three MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.18–3.36 Å. In the twenty-sixth Mg site, Mg is bonded in a 1-coordinate geometry to twelve Mg and one Y atom. There are a spread of Mg–Mg bond distances ranging from 3.19–3.37 Å. The Mg–Y bond length is 3.68 Å. In the twenty-seventh Mg site, Mg is bonded in a 2-coordinate geometry to eleven Mg and two Y atoms. There are a spread of Mg–Mg bond distances ranging from 3.31–3.37 Å. There are one shorter (3.21 Å) and one longer (3.68 Å) Mg–Y bond lengths. In the twenty-eighth Mg site, Mg is bonded in a 2-coordinate geometry to eleven Mg and two Y atoms. There are a spread of Mg–Mg bond distances ranging from 3.32–3.36 Å. There are one shorter (3.20 Å) and one longer (3.68 Å) Mg–Y bond lengths. In the twenty-ninth Mg site, Mg is bonded to eleven Mg and one Y atom to form a mixture of distorted edge, face, and corner-sharing MgYMg11 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.29–3.36 Å. The Mg–Y bond length is 3.19 Å. In the thirtieth Mg site, Mg is bonded in a 2-coordinate geometry to eleven Mg and two Y atoms. There are one shorter (3.34 Å) and one longer (3.35 Å) Mg–Mg bond lengths. There are one shorter (3.23 Å) and one longer (3.67 Å) Mg–Y bond lengths. In the thirty-first Mg site, Mg is bonded in a 2-coordinate geometry to eleven Mg and two equivalent Y atoms. Both Mg–Mg bond lengths are 3.34 Å. There are one shorter (3.22 Å) and one longer (3.67 Å) Mg–Y bond lengths. In the thirty-second Mg site, Mg is bonded in a 2-coordinate geometry to eleven Mg and two Y atoms. There are one shorter (3.34 Å) and one longer (3.35 Å) Mg–Mg bond lengths. There are one shorter (3.23 Å) and one longer (3.67 Å) Mg–Y bond lengths. In the thirty-third Mg site, Mg is bonded in a 1-coordinate geometry to twelve Mg and one Y atom. There are one shorter (3.20 Å) and one longer (3.33 Å) Mg–Mg bond lengths. The Mg–Y bond length is 3.67 Å. In the thirty-fourth Mg site, Mg is bonded in a 2-coordinate geometry to eleven Mg and two Y atoms. The Mg–Mg bond length is 3.31 Å. There are one shorter (3.23 Å) and one longer (3.66 Å) Mg–Y bond lengths. In the thirty-fifth Mg site, Mg is bonded in a 2-coordinate geometry to eleven Mg and two Y atoms. The Mg–Mg bond length is 3.32 Å. There are one shorter (3.22 Å) and one longer (3.66 Å) Mg–Y bond lengths. In the thirty-sixth Mg site, Mg is bonded in a 1-coordinate geometry to twelve Mg and one Y atom. The Mg–Mg bond length is 3.20 Å. The Mg–Y bond length is 3.67 Å. In the thirty-seventh Mg site, Mg is bonded in a 1-coordinate geometry to twelve Mg and one Y atom. The Mg–Mg bond length is 3.20 Å. The Mg–Y bond length is 3.66 Å. In the thirty-eighth Mg site, Mg is bonded in a 1-coordinate geometry to twelve Mg and one Y atom. The Mg–Mg bond length is 3.20 Å. The Mg–Y bond length is 3.65 Å. In the thirty-ninth Mg site, Mg is bonded in a 4-coordinate geometry to nine Mg and one Y atom. The Mg–Y bond length is 3.56 Å. In the fortieth Mg site, Mg is bonded in a 4-coordinate geometry to nine Mg and one Y atom. The Mg–Y bond length is 3.56 Å. In the forty-first Mg site, Mg is bonded in a 4-coordinate geometry to nine Mg and one Y atom. The Mg–Y bond length is 3.57 Å. There are six inequivalent Y sites. In the first Y site, Y is bonded in a 12-coordinate geometry to fourteen Mg and two equivalent Y atoms. Both Y–Y bond lengths are 3.63 Å. In the second Y site, Y is bonded in a 12-coordinate geometry to thirteen Mg and three Y atoms. There are one shorter (3.62 Å) and two longer (3.64 Å) Y–Y bond lengths. In the third Y site, Y is bonded in a 3-coordinate geometry to fifteen Mg and one Y atom. In the fourth Y site, Y is bonded in a 3-coordinate geometry to fifteen Mg and one Y atom. In the fifth Y site, Y is bonded in a 3-coordinate geometry to fifteen Mg and one Y atom. In the sixth Y site, Y is bonded in a 3-coordinate geometry to fifteen Mg and one Y atom.