Materials Data on Be46Os7 by Materials Project

Abstract

Be46Os7 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are twenty-eight inequivalent Be sites. In the first Be site, Be is bonded in a 3-coordinate geometry to twelve Be and three equivalent Os atoms. There are a spread of Be–Be bond distances ranging from 2.38–2.54 Å. All Be–Os bond lengths are 2.51 Å. In the second Be site, Be is bonded in a 3-coordinate geometry to twelve Be and three equivalent Os atoms. There are a spread of Be–Be bond distances ranging from 2.36–2.50 Å. All Be–Os bond lengths are 2.55 Å. In the third Be site, Be is bonded in a 3-coordinate geometry to twelve Be and three equivalent Os atoms. There are a spread of Be–Be bond distances ranging from 2.35–2.49 Å. All Be–Os bond lengths are 2.54 Å. In the fourth Be site, Be is bonded in a 3-coordinate geometry to twelve Be and three equivalent Os atoms. There are a spread of Be–Be bond distances ranging from 2.33–2.52 Å. All Be–Os bond lengths are 2.53 Å. In the fifth Be site, Be is bonded in a 3-coordinate geometry to twelve Be and three equivalent Os atoms. There are a spread of Be–Be bond distances ranging from 2.35–2.50 Å. All Be–Os bond lengths are 2.54 Å. In the sixth Be site, Be is bonded in a 3-coordinate geometry to twelve Be and three equivalent Os atoms. There are a spread of Be–Be bond distances ranging from 2.41–2.51 Å. All Be–Os bond lengths are 2.53 Å. In the seventh Be site, Be is bonded to nine Be and three equivalent Os atoms to form a mixture of distorted edge and face-sharing BeBe9Os3 cuboctahedra. There are three shorter (2.12 Å) and three longer (2.14 Å) Be–Be bond lengths. All Be–Os bond lengths are 2.45 Å. In the eighth Be site, Be is bonded to nine Be and three equivalent Os atoms to form distorted BeBe9Os3 cuboctahedra that share corners with six equivalent BeBe10Os2 cuboctahedra, edges with six equivalent BeBe9Os3 cuboctahedra, and faces with ten BeBe10Os2 cuboctahedra. There are three shorter (2.10 Å) and three longer (2.11 Å) Be–Be bond lengths. All Be–Os bond lengths are 2.46 Å. In the ninth Be site, Be is bonded to nine Be and three equivalent Os atoms to form distorted BeBe9Os3 cuboctahedra that share corners with six equivalent BeBe10Os2 cuboctahedra, edges with six equivalent BeBe9Os3 cuboctahedra, and faces with ten BeBe10Os2 cuboctahedra. There are three shorter (2.09 Å) and three longer (2.10 Å) Be–Be bond lengths. All Be–Os bond lengths are 2.46 Å. In the tenth Be site, Be is bonded to nine Be and three equivalent Os atoms to form a mixture of distorted edge and face-sharing BeBe9Os3 cuboctahedra. There are three shorter (2.10 Å) and three longer (2.11 Å) Be–Be bond lengths. All Be–Os bond lengths are 2.46 Å. In the eleventh Be site, Be is bonded to nine Be and three equivalent Os atoms to form distorted BeBe9Os3 cuboctahedra that share corners with six equivalent BeBe10Os2 cuboctahedra, edges with six equivalent BeBe9Os3 cuboctahedra, and faces with ten BeBe10Os2 cuboctahedra. There are three shorter (2.09 Å) and three longer (2.12 Å) Be–Be bond lengths. All Be–Os bond lengths are 2.45 Å. In the twelfth Be site, Be is bonded to nine Be and three equivalent Os atoms to form distorted BeBe9Os3 cuboctahedra that share corners with six equivalent BeBe10Os2 cuboctahedra, edges with six equivalent BeBe9Os3 cuboctahedra, and faces with ten BeBe10Os2 cuboctahedra. There are three shorter (2.11 Å) and three longer (2.13 Å) Be–Be bond lengths. All Be–Os bond lengths are 2.45 Å. In the thirteenth Be site, Be is bonded in a distorted q6 geometry to nine Be and two equivalent Os atoms. There are a spread of Be–Be bond distances ranging from 2.09–2.35 Å. Both Be–Os bond lengths are 2.51 Å. In the fourteenth Be site, Be is bonded in a distorted q6 geometry to eight Be and two equivalent Os atoms. There are a spread of Be–Be bond distances ranging from 2.05–2.32 Å. Both Be–Os bond lengths are 2.44 Å. In the fifteenth Be site, Be is bonded in a 11-coordinate geometry to eight Be and three Os atoms. There are a spread of Be–Be bond distances ranging from 2.03–2.37 Å. There are one shorter (2.41 Å) and two longer (2.44 Å) Be–Os bond lengths. In the sixteenth Be site, Be is bonded in a distorted q6 geometry to eight Be and two equivalent Os atoms. There are a spread of Be–Be bond distances ranging from 2.05–2.32 Å. Both Be–Os bond lengths are 2.45 Å. In the seventeenth Be site, Be is bonded in a 11-coordinate geometry to eight Be and three Os atoms. There are a spread of Be–Be bond distances ranging from 2.04–2.36 Å. There are one shorter (2.40 Å) and two longer (2.45 Å) Be–Os bond lengths. In the eighteenth Be site, Be is bonded in a distorted q6 geometry to nine Be and two equivalent Os atoms. There are a spread of Be–Be bond distances ranging from 2.09–2.35 Å. Both Be–Os bond lengths are 2.49 Å. In the nineteenth Be site, Be is bonded in a 2-coordinate geometry to seven Be and one Os atom. The Be–Be bond length is 2.12 Å. The Be–Os bond length is 2.32 Å. In the twentieth Be site, Be is bonded in a 2-coordinate geometry to seven Be and one Os atom. The Be–Be bond length is 2.10 Å. The Be–Os bond length is 2.26 Å. In the twenty-first Be site, Be is bonded in a 11-coordinate geometry to seven Be and four Os atoms. The Be–Be bond length is 2.01 Å. There are one shorter (2.35 Å) and three longer (2.62 Å) Be–Os bond lengths. In the twenty-second Be site, Be is bonded in a 2-coordinate geometry to seven Be and one Os atom. The Be–Os bond length is 2.26 Å. In the twenty-third Be site, Be is bonded in a 11-coordinate geometry to seven Be and four Os atoms. There are one shorter (2.36 Å) and three longer (2.62 Å) Be–Os bond lengths. In the twenty-fourth Be site, Be is bonded in a 2-coordinate geometry to seven Be and one Os atom. The Be–Os bond length is 2.30 Å. In the twenty-fifth Be site, Be is bonded in a 12-coordinate geometry to ten Be and two Os atoms. There are two shorter (2.04 Å) and two longer (2.16 Å) Be–Be bond lengths. There are one shorter (2.41 Å) and one longer (2.44 Å) Be–Os bond lengths. In the twenty-sixth Be site, Be is bonded to ten Be and two Os atoms to form a mixture of distorted corner, edge, and face-sharing BeBe10Os2 cuboctahedra. There are two shorter (2.04 Å) and two longer (2.15 Å) Be–Be bond lengths. There are one shorter (2.42 Å) and one longer (2.46 Å) Be–Os bond lengths. In the twenty-seventh Be site, Be is bonded to ten Be and two Os atoms to form a mixture of distorted corner, edge, and face-sharing BeBe10Os2 cuboctahedra. There are two shorter (2.04 Å) and two longer (2.15 Å) Be–Be bond lengths. There are one shorter (2.42 Å) and one longer (2.43 Å) Be–Os bond lengths. In the twenty-eighth Be site, Be is bonded in a 6-coordinate geometry to six Be atoms. There are seven inequivalent Os sites. In the first Os site, Os is bonded in a 1-coordinate geometry to sixteen Be atoms. In the second Os site, Os is bonded in a 1-coordinate geometry to sixteen Be atoms. In the third Os site, Os is bonded in a 1-coordinate geometry to sixteen Be atoms. In the fourth Os site, Os is bonded in a 1-coordinate geometry to sixteen Be atoms. In the fifth Os site, Os is bonded in a 1-coordinate geometry to sixteen Be atoms. In the sixth Os site, Os is bonded in a 1-coordinate geometry to sixteen Be atoms. In the seventh Os site, Os is bonded in a 12-coordinate geometry to twelve Be atoms.