DOI: 10.17188/1672406
title: Materials Data on Be46Ir7 by Materials Project

description: Be46Ir7 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 distorted trigonal non-coplanar geometry to twelve Be and three equivalent Ir atoms. There are a spread of Be–Be bond distances ranging from 2.43–2.50 Å. All Be–Ir bond lengths are 2.52 Å. In the second Be site, Be is bonded in a distorted trigonal non-coplanar geometry to twelve Be and three equivalent Ir atoms. There are six shorter (2.44 Å) and six longer (2.50 Å) Be–Be bond lengths. All Be–Ir bond lengths are 2.52 Å. In the third Be site, Be is bonded in a 3-coordinate geometry to twelve Be and three equivalent Ir atoms. There are a spread of Be–Be bond distances ranging from 2.36–2.50 Å. All Be–Ir bond lengths are 2.51 Å. In the fourth Be site, Be is bonded in a distorted trigonal non-coplanar geometry to twelve Be and three equivalent Ir atoms. There are a spread of Be–Be bond distances ranging from 2.44–2.50 Å. All Be–Ir bond lengths are 2.52 Å. In the fifth Be site, Be is bonded in a 3-coordinate geometry to twelve Be and three equivalent Ir atoms. There are a spread of Be–Be bond distances ranging from 2.38–2.50 Å. All Be–Ir bond lengths are 2.52 Å. In the sixth Be site, Be is bonded in a 3-coordinate geometry to twelve Be and three equivalent Ir atoms. There are a spread of Be–Be bond distances ranging from 2.41–2.51 Å. All Be–Ir bond lengths are 2.51 Å. In the seventh Be site, Be is bonded to nine Be and three equivalent Ir atoms to form distorted BeBe9Ir3 cuboctahedra that share corners with six equivalent BeBe10Ir2 cuboctahedra, edges with six equivalent BeBe9Ir3 cuboctahedra, and faces with ten BeBe10Ir2 cuboctahedra. All Be–Be bond lengths are 2.13 Å. All Be–Ir bond lengths are 2.44 Å. In the eighth Be site, Be is bonded to nine Be and three equivalent Ir atoms to form distorted BeBe9Ir3 cuboctahedra that share corners with six equivalent BeBe10Ir2 cuboctahedra, edges with six equivalent BeBe9Ir3 cuboctahedra, and faces with ten BeBe10Ir2 cuboctahedra. There are three shorter (2.13 Å) and three longer (2.14 Å) Be–Be bond lengths. All Be–Ir bond lengths are 2.44 Å. In the ninth Be site, Be is bonded to nine Be and three equivalent Ir atoms to form distorted BeBe9Ir3 cuboctahedra that share corners with six equivalent BeBe10Ir2 cuboctahedra, edges with six equivalent BeBe9Ir3 cuboctahedra, and faces with ten BeBe10Ir2 cuboctahedra. There are three shorter (2.10 Å) and three longer (2.11 Å) Be–Be bond lengths. All Be–Ir bond lengths are 2.44 Å. In the tenth Be site, Be is bonded to nine Be and three equivalent Ir atoms to form distorted BeBe9Ir3 cuboctahedra that share corners with six equivalent BeBe10Ir2 cuboctahedra, edges with six equivalent BeBe9Ir3 cuboctahedra, and faces with ten BeBe10Ir2 cuboctahedra. There are three shorter (2.12 Å) and three longer (2.15 Å) Be–Be bond lengths. All Be–Ir bond lengths are 2.44 Å. In the eleventh Be site, Be is bonded to nine Be and three equivalent Ir atoms to form distorted BeBe9Ir3 cuboctahedra that share corners with six equivalent BeBe10Ir2 cuboctahedra, edges with six equivalent BeBe9Ir3 cuboctahedra, and faces with ten BeBe10Ir2 cuboctahedra. There are three shorter (2.10 Å) and three longer (2.12 Å) Be–Be bond lengths. All Be–Ir bond lengths are 2.44 Å. In the twelfth Be site, Be is bonded to nine Be and three equivalent Ir atoms to form distorted BeBe9Ir3 cuboctahedra that share corners with six equivalent BeBe10Ir2 cuboctahedra, edges with six equivalent BeBe9Ir3 cuboctahedra, and faces with ten BeBe10Ir2 cuboctahedra. All Be–Be bond lengths are 2.13 Å. All Be–Ir bond lengths are 2.44 Å. In the thirteenth Be site, Be is bonded in a distorted q6 geometry to eight Be and two equivalent Ir atoms. There are a spread of Be–Be bond distances ranging from 2.07–2.29 Å. Both Be–Ir bond lengths are 2.51 Å. In the fourteenth Be site, Be is bonded in a distorted q6 geometry to nine Be and two equivalent Ir atoms. There are a spread of Be–Be bond distances ranging from 2.08–2.34 Å. Both Be–Ir bond lengths are 2.51 Å. In the fifteenth Be site, Be is bonded in a 11-coordinate geometry to eight Be and three Ir atoms. There are a spread of Be–Be bond distances ranging from 2.05–2.33 Å. There are one shorter (2.39 Å) and two longer (2.48 Å) Be–Ir bond lengths. In the sixteenth Be site, Be is bonded in a 11-coordinate geometry to nine Be and two equivalent Ir atoms. There are a spread of Be–Be bond distances ranging from 2.08–2.34 Å. Both Be–Ir bond lengths are 2.51 Å. In the seventeenth Be site, Be is bonded in a 11-coordinate geometry to eight Be and three Ir atoms. There are a spread of Be–Be bond distances ranging from 2.05–2.33 Å. There are one shorter (2.39 Å) and two longer (2.48 Å) Be–Ir bond lengths. In the eighteenth Be site, Be is bonded in a distorted q6 geometry to eight Be and two equivalent Ir atoms. There are a spread of Be–Be bond distances ranging from 2.07–2.28 Å. Both Be–Ir bond lengths are 2.52 Å. In the nineteenth Be site, Be is bonded in a 2-coordinate geometry to seven Be and one Ir atom. The Be–Be bond length is 2.18 Å. The Be–Ir bond length is 2.33 Å. In the twentieth Be site, Be is bonded in a 2-coordinate geometry to seven Be and one Ir atom. The Be–Be bond length is 2.11 Å. The Be–Ir bond length is 2.34 Å. In the twenty-first Be site, Be is bonded in a 11-coordinate geometry to seven Be and four Ir atoms. The Be–Be bond length is 2.10 Å. There are one shorter (2.37 Å) and three longer (2.63 Å) Be–Ir bond lengths. In the twenty-second Be site, Be is bonded in a 2-coordinate geometry to seven Be and one Ir atom. The Be–Ir bond length is 2.34 Å. In the twenty-third Be site, Be is bonded in a 11-coordinate geometry to seven Be and four Ir atoms. There are one shorter (2.37 Å) and three longer (2.63 Å) Be–Ir bond lengths. In the twenty-fourth Be site, Be is bonded in a 2-coordinate geometry to seven Be and one Ir atom. The Be–Ir bond length is 2.33 Å. In the twenty-fifth Be site, Be is bonded to ten Be and two Ir atoms to form a mixture of distorted edge, corner, and face-sharing BeBe10Ir2 cuboctahedra. There are two shorter (2.05 Å) and two longer (2.13 Å) Be–Be bond lengths. There are one shorter (2.40 Å) and one longer (2.42 Å) Be–Ir bond lengths. In the twenty-sixth Be site, Be is bonded to ten Be and two Ir atoms to form a mixture of distorted edge, corner, and face-sharing BeBe10Ir2 cuboctahedra. There are two shorter (2.05 Å) and two longer (2.13 Å) Be–Be bond lengths. There are one shorter (2.40 Å) and one longer (2.41 Å) Be–Ir bond lengths. In the twenty-seventh Be site, Be is bonded to ten Be and two Ir atoms to form a mixture of distorted edge, corner, and face-sharing BeBe10Ir2 cuboctahedra. There are two shorter (2.05 Å) and two longer (2.13 Å) Be–Be bond lengths. There are one shorter (2.39 Å) and one longer (2.40 Å) Be–Ir bond lengths. In the twenty-eighth Be site, Be is bonded in a 6-coordinate geometry to six Be atoms. There are seven inequivalent Ir sites. In the first Ir site, Ir is bonded in a 1-coordinate geometry to sixteen Be atoms. In the second Ir site, Ir is bonded in a 1-coordinate geometry to sixteen Be atoms. In the third Ir site, Ir is bonded in a 1-coordinate geometry to sixteen Be atoms. In the fourth Ir site, Ir is bonded in a 1-coordinate geometry to sixteen Be atoms. In the fifth Ir site, Ir is bonded in a 1-coordinate geometry to sixteen Be atoms. In the sixth Ir site, Ir is bonded in a 1-coordinate geometry to sixteen Be atoms. In the seventh Ir site, Ir is bonded in a 12-coordinate geometry to twelve Be atoms.