cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1274435
title: Materials Data on Nd6Fe13Sb by Materials Project

description: Nd6Fe13Sb crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 5-coordinate geometry to twelve Fe and one Sb atom. There are a spread of Nd–Fe bond distances ranging from 3.02–3.26 Å. The Nd–Sb bond length is 3.42 Å. In the second Nd site, Nd is bonded in a 6-coordinate geometry to four Fe and two equivalent Sb atoms. There are a spread of Nd–Fe bond distances ranging from 2.97–3.34 Å. Both Nd–Sb bond lengths are 3.38 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to twelve Fe atoms to form a mixture of face and corner-sharing FeFe12 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.40–2.55 Å. In the second Fe site, Fe is bonded to two equivalent Nd and ten Fe atoms to form a mixture of face and corner-sharing FeNd2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.48–2.64 Å. In the third Fe site, Fe is bonded to five Nd and seven Fe atoms to form a mixture of distorted face and corner-sharing FeNd5Fe7 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.51–2.60 Å. In the fourth Fe site, Fe is bonded in a 12-coordinate geometry to three Nd and nine Fe atoms. The Fe–Fe bond length is 2.75 Å. Sb is bonded in a distorted q6 geometry to ten Nd atoms.
DOI: 10.17188/1274436
title: Materials Data on Hg2C(NCl)2 by Materials Project

description: Hg2C(NCl)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to six Cl1- atoms to form distorted HgCl6 octahedra that share corners with four equivalent HgCl6 octahedra and edges with four equivalent HgN2Cl4 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Hg–Cl bond distances ranging from 2.38–3.17 Å. In the second Hg2+ site, Hg2+ is bonded in a 2-coordinate geometry to two N3- and one Cl1- atom. There are one shorter (2.09 Å) and one longer (2.13 Å) Hg–N bond lengths. The Hg–Cl bond length is 2.99 Å. In the third Hg2+ site, Hg2+ is bonded to two equivalent N3- and four equivalent Cl1- atoms to form distorted HgN2Cl4 octahedra that share corners with four equivalent HgN2Cl4 octahedra and edges with four equivalent HgCl6 octahedra. The corner-sharing octahedral tilt angles are 6°. Both Hg–N bond lengths are 2.12 Å. There are two shorter (3.01 Å) and two longer (3.22 Å) Hg–Cl bond lengths. C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.21 Å) and one longer (1.26 Å) C–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to two Hg2+ and one C4+ atom. In the second N3- site, N3- is bonded in a bent 120 degrees geometry to one Hg2+ and one C4+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to five Hg2+ atoms to form a mixture of distorted corner and edge-sharing ClHg5 trigonal bipyramids. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Hg2+ atom.
DOI: 10.17188/1274437
title: Materials Data on Sr7GeN6 by Materials Project

description: Sr7GeN6 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Sr–N bond distances ranging from 2.53–3.19 Å. In the second Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Sr–N bond distances ranging from 2.54–3.11 Å. In the third Sr2+ site, Sr2+ is bonded in a 4-coordinate geometry to four N3- atoms. There are two shorter (2.64 Å) and two longer (2.76 Å) Sr–N bond lengths. In the fourth Sr2+ site, Sr2+ is bonded to five N3- atoms to form distorted SrN5 trigonal bipyramids that share a cornercorner with one GeN4 tetrahedra, an edgeedge with one GeN4 tetrahedra, and edges with two equivalent SrN5 trigonal bipyramids. There are a spread of Sr–N bond distances ranging from 2.50–2.95 Å. Ge4+ is bonded to four N3- atoms to form GeN4 tetrahedra that share corners with two equivalent SrN5 trigonal bipyramids and edges with two equivalent SrN5 trigonal bipyramids. There is two shorter (1.93 Å) and two longer (1.95 Å) Ge–N bond length. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a 7-coordinate geometry to six Sr2+ and one Ge4+ atom. In the second N3- site, N3- is bonded to five Sr2+ and one Ge4+ atom to form distorted NSr5Ge octahedra that share corners with two equivalent NSr5Ge octahedra, corners with four equivalent NSr6 pentagonal pyramids, an edgeedge with one NSr5Ge octahedra, and edges with two equivalent NSr6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 67°. In the third N3- site, N3- is bonded to six Sr2+ atoms to form distorted NSr6 pentagonal pyramids that share corners with four equivalent NSr5Ge octahedra, edges with two equivalent NSr5Ge octahedra, and edges with three equivalent NSr6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 25–72°.
DOI: 10.17188/1274438
title: Materials Data on Yb2Zn17 by Materials Project

description: Yb2Zn17 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Yb is bonded in a 1-coordinate geometry to nineteen Zn atoms. There are a spread of Yb–Zn bond distances ranging from 3.06–3.45 Å. There are four inequivalent Zn sites. In the first Zn site, Zn is bonded to two equivalent Yb and ten Zn atoms to form ZnYb2Zn10 cuboctahedra that share corners with fourteen ZnYb2Zn10 cuboctahedra, edges with six equivalent ZnYb3Zn9 cuboctahedra, and faces with ten ZnYb2Zn10 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.59–2.75 Å. In the second Zn site, Zn is bonded in a 12-coordinate geometry to two equivalent Yb and ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.71–3.04 Å. In the third Zn site, Zn is bonded to three equivalent Yb and nine Zn atoms to form a mixture of distorted face, edge, and corner-sharing ZnYb3Zn9 cuboctahedra. There are two shorter (2.58 Å) and one longer (2.86 Å) Zn–Zn bond lengths. In the fourth Zn site, Zn is bonded in a 1-coordinate geometry to one Yb and thirteen Zn atoms. The Zn–Zn bond length is 2.73 Å.
DOI: 10.17188/1274439
title: Materials Data on KNa(BH4)2 by Materials Project

description: NaK(BH4)2 crystallizes in the trigonal R3 space group. The structure is three-dimensional. K1+ is bonded in a 12-coordinate geometry to twelve H+0.50+ atoms. There are a spread of K–H bond distances ranging from 2.71–2.83 Å. Na1+ is bonded in a 6-coordinate geometry to nine H+0.50+ atoms. There are a spread of Na–H bond distances ranging from 2.35–2.65 Å. There are two inequivalent B3- sites. In the first B3- site, B3- is bonded in a tetrahedral geometry to four H+0.50+ atoms. All B–H bond lengths are 1.23 Å. In the second B3- site, B3- is bonded in a tetrahedral geometry to four H+0.50+ atoms. All B–H bond lengths are 1.23 Å. There are four inequivalent H+0.50+ sites. In the first H+0.50+ site, H+0.50+ is bonded in a 1-coordinate geometry to one K1+, one Na1+, and one B3- atom. In the second H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to three equivalent Na1+ and one B3- atom. In the third H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to two equivalent K1+, one Na1+, and one B3- atom. In the fourth H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to three equivalent K1+ and one B3- atom.
DOI: 10.17188/1274440
title: Materials Data on Ho2(Ni2B)5 by Materials Project

description: Ho2(Ni2B)5 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded in a 7-coordinate geometry to fifteen Ni and three B atoms. There are a spread of Ho–Ni bond distances ranging from 2.75–3.33 Å. There are a spread of Ho–B bond distances ranging from 2.72–2.85 Å. In the second Ho site, Ho is bonded in a 2-coordinate geometry to fourteen Ni and five B atoms. There are a spread of Ho–Ni bond distances ranging from 2.78–3.16 Å. There are a spread of Ho–B bond distances ranging from 2.71–3.05 Å. There are ten inequivalent Ni sites. In the first Ni site, Ni is bonded in a 4-coordinate geometry to three Ho and four B atoms. There are a spread of Ni–B bond distances ranging from 2.06–2.10 Å. In the second Ni site, Ni is bonded in a 4-coordinate geometry to two Ho and three B atoms. There are two shorter (2.06 Å) and one longer (2.10 Å) Ni–B bond lengths. In the third Ni site, Ni is bonded in a 3-coordinate geometry to three equivalent Ho and three B atoms. There are a spread of Ni–B bond distances ranging from 1.92–2.19 Å. In the fourth Ni site, Ni is bonded in a 12-coordinate geometry to three Ho and three B atoms. There are two shorter (2.03 Å) and one longer (2.06 Å) Ni–B bond lengths. In the fifth Ni site, Ni is bonded in a 2-coordinate geometry to three Ho and three B atoms. There are a spread of Ni–B bond distances ranging from 2.03–2.13 Å. In the sixth Ni site, Ni is bonded in a 1-coordinate geometry to three equivalent Ho and two B atoms. There are one shorter (2.02 Å) and one longer (2.22 Å) Ni–B bond lengths. In the seventh Ni site, Ni is bonded in a 2-coordinate geometry to four Ho and three B atoms. There are a spread of Ni–B bond distances ranging from 2.05–2.13 Å. In the eighth Ni site, Ni is bonded in a 3-coordinate geometry to three equivalent Ho and three B atoms. There are a spread of Ni–B bond distances ranging from 1.97–2.06 Å. In the ninth Ni site, Ni is bonded in a 3-coordinate geometry to three equivalent Ho and three B atoms. There are a spread of Ni–B bond distances ranging from 2.02–2.09 Å. In the tenth Ni site, Ni is bonded in a 4-coordinate geometry to two Ho and four B atoms. There are a spread of Ni–B bond distances ranging from 2.05–2.13 Å. There are five inequivalent B sites. In the first B site, B is bonded in a 9-coordinate geometry to two equivalent Ho, six Ni, and one B atom. The B–B bond length is 1.91 Å. In the second B site, B is bonded in a 7-coordinate geometry to two equivalent Ho, six Ni, and one B atom. The B–B bond length is 1.72 Å. In the third B site, B is bonded in a 7-coordinate geometry to one Ho and seven Ni atoms. In the fourth B site, B is bonded in a 9-coordinate geometry to two equivalent Ho, six Ni, and one B atom. In the fifth B site, B is bonded in a 8-coordinate geometry to one Ho, six Ni, and one B atom.
DOI: 10.17188/1274441
title: Materials Data on Al2VCl8 by Materials Project

description: VAl2Cl8 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of two VAl2Cl8 ribbons oriented in the (0, 0, 1) direction. V2+ is bonded to six Cl1- atoms to form VCl6 octahedra that share corners with two equivalent AlCl4 tetrahedra and edges with two equivalent AlCl4 tetrahedra. There are a spread of V–Cl bond distances ranging from 2.49–2.53 Å. Al3+ is bonded to four Cl1- atoms to form AlCl4 tetrahedra that share a cornercorner with one VCl6 octahedra and an edgeedge with one VCl6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are one shorter (2.10 Å) and three longer (2.19 Å) Al–Cl bond lengths. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the second Cl1- site, Cl1- is bonded in an L-shaped geometry to one V2+ and one Al3+ atom. In the third Cl1- site, Cl1- is bonded in an L-shaped geometry to one V2+ and one Al3+ atom. In the fourth Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to one V2+ and one Al3+ atom.
DOI: 10.17188/1274442
title: Materials Data on Er5Si4 by Materials Project

description: Er5Si4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Er sites. In the first Er site, Er is bonded in a 6-coordinate geometry to seven Si atoms. There are a spread of Er–Si bond distances ranging from 3.00–3.65 Å. In the second Er site, Er is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Er–Si bond distances ranging from 2.82–3.00 Å. In the third Er site, Er is bonded to six Si atoms to form distorted corner-sharing ErSi6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Er–Si bond distances ranging from 2.87–3.26 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to eight Er and one Si atom. The Si–Si bond length is 2.49 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to eight Er and one Si atom. The Si–Si bond length is 2.54 Å. In the third Si site, Si is bonded in a 9-coordinate geometry to eight Er and one Si atom.
DOI: 10.17188/1274443
title: Materials Data on Cs2AgAuCl6 by Materials Project

description: Cs2AuAgCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, faces with four equivalent AuCl6 octahedra, and faces with four equivalent AgCl6 octahedra. All Cs–Cl bond lengths are 3.69 Å. Au3+ is bonded to six equivalent Cl1- atoms to form AuCl6 octahedra that share corners with six equivalent AgCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Au–Cl bond lengths are 2.58 Å. Ag1+ is bonded to six equivalent Cl1- atoms to form AgCl6 octahedra that share corners with six equivalent AuCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ag–Cl bond lengths are 2.65 Å. Cl1- is bonded to four equivalent Cs1+, one Au3+, and one Ag1+ atom to form a mixture of distorted edge, face, and corner-sharing ClCs4AgAu octahedra. The corner-sharing octahedra tilt angles range from 0–60°.
DOI: 10.17188/1274444
title: Materials Data on Sm2AlGe3 by Materials Project

description: Sm2AlGe3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 7-coordinate geometry to two equivalent Al and nine Ge atoms. Both Sm–Al bond lengths are 3.43 Å. There are a spread of Sm–Ge bond distances ranging from 3.04–3.35 Å. In the second Sm site, Sm is bonded in a 7-coordinate geometry to three equivalent Al and seven Ge atoms. There are one shorter (3.30 Å) and two longer (3.39 Å) Sm–Al bond lengths. There are a spread of Sm–Ge bond distances ranging from 3.03–3.13 Å. Al is bonded to five Sm and four Ge atoms to form distorted face-sharing AlSm5Ge4 tetrahedra. There are a spread of Al–Ge bond distances ranging from 2.58–2.69 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 7-coordinate geometry to four Sm and three equivalent Al atoms. In the second Ge site, Ge is bonded in a 8-coordinate geometry to six Sm and two equivalent Ge atoms. There are one shorter (2.59 Å) and one longer (2.64 Å) Ge–Ge bond lengths. In the third Ge site, Ge is bonded in a 9-coordinate geometry to six Sm, one Al, and two equivalent Ge atoms.
DOI: 10.17188/1274445
title: Materials Data on SrAlH5 by Materials Project

description: SrAlH5 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Sr2+ is bonded to twelve H1- atoms to form distorted SrH12 cuboctahedra that share corners with four equivalent SrH12 cuboctahedra, corners with two equivalent AlH6 octahedra, edges with four equivalent SrH12 cuboctahedra, an edgeedge with one AlH6 octahedra, faces with two equivalent SrH12 cuboctahedra, and faces with three equivalent AlH6 octahedra. The corner-sharing octahedra tilt angles range from 46–49°. There are a spread of Sr–H bond distances ranging from 2.47–2.83 Å. Al3+ is bonded to six H1- atoms to form AlH6 octahedra that share corners with two equivalent SrH12 cuboctahedra, corners with two equivalent AlH6 octahedra, an edgeedge with one SrH12 cuboctahedra, and faces with three equivalent SrH12 cuboctahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of Al–H bond distances ranging from 1.70–1.82 Å. There are five inequivalent H1- sites. In the first H1- site, H1- is bonded in a distorted single-bond geometry to two equivalent Sr2+ and one Al3+ atom. In the second H1- site, H1- is bonded in a 1-coordinate geometry to three equivalent Sr2+ and one Al3+ atom. In the third H1- site, H1- is bonded in a distorted single-bond geometry to three equivalent Sr2+ and one Al3+ atom. In the fourth H1- site, H1- is bonded in a distorted single-bond geometry to three equivalent Sr2+ and one Al3+ atom. In the fifth H1- site, H1- is bonded in a 2-coordinate geometry to one Sr2+ and two equivalent Al3+ atoms.
DOI: 10.17188/1274446
title: Materials Data on Ce3Si11Pt23 by Materials Project

description: Ce3Pt23Si11 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ce+3.33+ is bonded to eight equivalent Pt2- atoms to form distorted corner-sharing CePt8 cuboctahedra. All Ce–Pt bond lengths are 3.17 Å. There are four inequivalent Pt2- sites. In the first Pt2- site, Pt2- is bonded to four Si+3.27+ atoms to form a mixture of distorted edge and corner-sharing PtSi4 tetrahedra. There are one shorter (2.51 Å) and three longer (2.52 Å) Pt–Si bond lengths. In the second Pt2- site, Pt2- is bonded in a distorted square co-planar geometry to four equivalent Si+3.27+ atoms. All Pt–Si bond lengths are 2.59 Å. In the third Pt2- site, Pt2- is bonded in a 5-coordinate geometry to two equivalent Ce+3.33+ and three Si+3.27+ atoms. There are a spread of Pt–Si bond distances ranging from 2.45–2.48 Å. In the fourth Pt2- site, Pt2- is bonded to four Si+3.27+ atoms to form a mixture of edge and corner-sharing PtSi4 tetrahedra. There are one shorter (2.44 Å) and three longer (2.50 Å) Pt–Si bond lengths. There are three inequivalent Si+3.27+ sites. In the first Si+3.27+ site, Si+3.27+ is bonded in a 7-coordinate geometry to seven Pt2- atoms. In the second Si+3.27+ site, Si+3.27+ is bonded in a body-centered cubic geometry to eight Pt2- atoms. In the third Si+3.27+ site, Si+3.27+ is bonded in a 7-coordinate geometry to seven Pt2- atoms.
DOI: 10.17188/1274447
title: Materials Data on Tb2(GePt3)3 by Materials Project

description: Tb2(Pt3Ge)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Tb3+ is bonded in a 11-coordinate geometry to eleven Pt2- atoms. There are a spread of Tb–Pt bond distances ranging from 2.97–3.21 Å. There are five inequivalent Pt2- sites. In the first Pt2- site, Pt2- is bonded in a 2-coordinate geometry to two equivalent Tb3+ and two equivalent Ge4+ atoms. Both Pt–Ge bond lengths are 2.49 Å. In the second Pt2- site, Pt2- is bonded in a 12-coordinate geometry to three equivalent Tb3+ and three Ge4+ atoms. There are a spread of Pt–Ge bond distances ranging from 2.53–2.75 Å. In the third Pt2- site, Pt2- is bonded in a 12-coordinate geometry to three equivalent Tb3+ and three Ge4+ atoms. There are one shorter (2.57 Å) and two longer (2.71 Å) Pt–Ge bond lengths. In the fourth Pt2- site, Pt2- is bonded in a 2-coordinate geometry to two equivalent Tb3+ and two Ge4+ atoms. There are one shorter (2.47 Å) and one longer (2.51 Å) Pt–Ge bond lengths. In the fifth Pt2- site, Pt2- is bonded in a 3-coordinate geometry to two equivalent Tb3+ and three Ge4+ atoms. There are a spread of Pt–Ge bond distances ranging from 2.65–2.93 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded in a 8-coordinate geometry to eight Pt2- atoms. In the second Ge4+ site, Ge4+ is bonded in a distorted hexagonal bipyramidal geometry to eight Pt2- atoms.
DOI: 10.17188/1274448
title: Materials Data on LiInSn by Materials Project

description: LiInSn is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Li is bonded to four equivalent In and six equivalent Sn atoms to form LiIn4Sn6 tetrahedra that share corners with four equivalent SnLi6In4 tetrahedra, corners with six equivalent LiIn4Sn6 tetrahedra, edges with six equivalent SnLi6In4 tetrahedra, and faces with twelve equivalent LiIn4Sn6 tetrahedra. All Li–In bond lengths are 2.94 Å. All Li–Sn bond lengths are 3.39 Å. In is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Sn atoms. All In–Sn bond lengths are 2.94 Å. Sn is bonded to six equivalent Li and four equivalent In atoms to form distorted SnLi6In4 tetrahedra that share corners with four equivalent LiIn4Sn6 tetrahedra, corners with six equivalent SnLi6In4 tetrahedra, edges with six equivalent LiIn4Sn6 tetrahedra, and faces with twelve equivalent SnLi6In4 tetrahedra.
DOI: 10.17188/1274449
title: Materials Data on Yb5(AlSb3)2 by Materials Project

description: Yb5(AlSb3)2 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are three inequivalent Yb+2.40+ sites. In the first Yb+2.40+ site, Yb+2.40+ is bonded to seven Sb3- atoms to form distorted YbSb7 pentagonal bipyramids that share corners with nine YbSb6 octahedra, corners with four equivalent AlSb4 tetrahedra, edges with two YbSb6 octahedra, edges with two equivalent YbSb7 pentagonal bipyramids, edges with two equivalent AlSb4 tetrahedra, faces with two YbSb6 octahedra, and faces with three equivalent YbSb7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 31–47°. There are a spread of Yb–Sb bond distances ranging from 3.20–3.47 Å. In the second Yb+2.40+ site, Yb+2.40+ is bonded to six Sb3- atoms to form YbSb6 octahedra that share corners with six YbSb6 octahedra, corners with five equivalent YbSb7 pentagonal bipyramids, corners with four equivalent AlSb4 tetrahedra, edges with two equivalent YbSb6 octahedra, an edgeedge with one YbSb7 pentagonal bipyramid, edges with two equivalent AlSb4 tetrahedra, faces with two equivalent YbSb6 octahedra, and a faceface with one YbSb7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 30–53°. There are a spread of Yb–Sb bond distances ranging from 3.20–3.25 Å. In the third Yb+2.40+ site, Yb+2.40+ is bonded to six Sb3- atoms to form YbSb6 octahedra that share corners with four equivalent YbSb6 octahedra, corners with eight equivalent YbSb7 pentagonal bipyramids, edges with two equivalent YbSb6 octahedra, edges with two equivalent YbSb7 pentagonal bipyramids, edges with four equivalent AlSb4 tetrahedra, and faces with two equivalent YbSb7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 30–40°. There are two shorter (3.14 Å) and four longer (3.16 Å) Yb–Sb bond lengths. Al3+ is bonded to four Sb3- atoms to form AlSb4 tetrahedra that share corners with four equivalent YbSb6 octahedra, corners with four equivalent YbSb7 pentagonal bipyramids, corners with two equivalent AlSb4 tetrahedra, edges with four YbSb6 octahedra, and edges with two equivalent YbSb7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 44–66°. There are a spread of Al–Sb bond distances ranging from 2.70–2.83 Å. There are three inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 8-coordinate geometry to six Yb+2.40+, one Al3+, and one Sb3- atom. The Sb–Sb bond length is 2.91 Å. In the second Sb3- site, Sb3- is bonded in a 6-coordinate geometry to four Yb+2.40+ and two equivalent Al3+ atoms. In the third Sb3- site, Sb3- is bonded to six Yb+2.40+ and one Al3+ atom to form a mixture of distorted edge, face, and corner-sharing SbYb6Al pentagonal bipyramids.