cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1712207
title: Materials Data on Al5(NiO4)3 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1712208
title: Materials Data on LaMgSe3 by Materials Project

description: MgLaSe3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Mg2+ is bonded to six Se+1.67- atoms to form distorted MgSe6 octahedra that share corners with eight equivalent LaSe4 tetrahedra and edges with three equivalent MgSe6 octahedra. There are a spread of Mg–Se bond distances ranging from 2.64–3.16 Å. La3+ is bonded to four Se+1.67- atoms to form distorted LaSe4 tetrahedra that share corners with eight equivalent MgSe6 octahedra and an edgeedge with one LaSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–77°. There are a spread of La–Se bond distances ranging from 2.86–2.89 Å. There are two inequivalent Se+1.67- sites. In the first Se+1.67- site, Se+1.67- is bonded in a 3-coordinate geometry to two equivalent Mg2+ and one La3+ atom. In the second Se+1.67- site, Se+1.67- is bonded to two equivalent Mg2+ and two equivalent La3+ atoms to form edge-sharing SeLa2Mg2 tetrahedra.
DOI: 10.17188/1712209
title: Materials Data on La4Ni3O10 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1712210
title: Materials Data on Sr3NbGa3(SiO7)2 by Materials Project

description: Sr3NbGa3Si2O14 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–2.76 Å. In the second Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–2.72 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six GaO4 tetrahedra. All Nb–O bond lengths are 2.03 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with two equivalent NbO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. All Ga–O bond lengths are 1.86 Å. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with two equivalent NbO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. All Ga–O bond lengths are 1.86 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three GaO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, one Ga3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, one Ga3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, one Ga3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sr2+, one Nb5+, and one Ga3+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sr2+, one Nb5+, and one Ga3+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sr2+, one Nb5+, and one Ga3+ atom.
DOI: 10.17188/1712211
title: Materials Data on Th5Tl3 by Materials Project

description: Th5Tl3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Th sites. In the first Th site, Th is bonded in a 8-coordinate geometry to two equivalent Th and six equivalent Tl atoms. Both Th–Th bond lengths are 3.19 Å. All Th–Tl bond lengths are 3.36 Å. In the second Th site, Th is bonded in a 5-coordinate geometry to five equivalent Tl atoms. There are a spread of Th–Tl bond distances ranging from 3.26–3.51 Å. Tl is bonded in a 9-coordinate geometry to nine Th atoms.
DOI: 10.17188/1712212
title: Materials Data on Mg3Sb by Materials Project

description: Mg3Sb is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to eight Mg and four equivalent Sb atoms to form distorted MgMg8Sb4 cuboctahedra that share corners with four equivalent SbMg12 cuboctahedra, corners with fourteen MgMg8Sb4 cuboctahedra, edges with six equivalent SbMg12 cuboctahedra, edges with twelve MgMg8Sb4 cuboctahedra, faces with four equivalent SbMg12 cuboctahedra, and faces with sixteen MgMg8Sb4 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.09–3.25 Å. There are two shorter (3.13 Å) and two longer (3.28 Å) Mg–Sb bond lengths. In the second Mg site, Mg is bonded to eight equivalent Mg and four equivalent Sb atoms to form distorted MgMg8Sb4 cuboctahedra that share corners with four equivalent SbMg12 cuboctahedra, corners with fourteen MgMg8Sb4 cuboctahedra, edges with six equivalent SbMg12 cuboctahedra, edges with twelve equivalent MgMg8Sb4 cuboctahedra, faces with four equivalent SbMg12 cuboctahedra, and faces with sixteen MgMg8Sb4 cuboctahedra. There are two shorter (3.13 Å) and two longer (3.28 Å) Mg–Sb bond lengths. Sb is bonded to twelve Mg atoms to form SbMg12 cuboctahedra that share corners with six equivalent SbMg12 cuboctahedra, corners with twelve MgMg8Sb4 cuboctahedra, edges with eighteen MgMg8Sb4 cuboctahedra, faces with eight equivalent SbMg12 cuboctahedra, and faces with twelve MgMg8Sb4 cuboctahedra.
DOI: 10.17188/1712213
title: Materials Data on TlHgAsS3 by Materials Project

description: HgTlAsS3 crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. Hg2+ is bonded to four S2- atoms to form distorted HgS4 tetrahedra that share corners with two equivalent HgS4 tetrahedra and corners with two equivalent TlS4 tetrahedra. There are two shorter (2.55 Å) and two longer (2.83 Å) Hg–S bond lengths. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a distorted L-shaped geometry to two equivalent S2- atoms. Both Tl–S bond lengths are 2.92 Å. In the second Tl1+ site, Tl1+ is bonded to four equivalent S2- atoms to form TlS4 tetrahedra that share corners with four equivalent HgS4 tetrahedra. All Tl–S bond lengths are 3.02 Å. As3+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are two shorter (2.27 Å) and one longer (2.35 Å) As–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Hg2+, one Tl1+, and one As3+ atom to form corner-sharing STlHg2As tetrahedra. In the second S2- site, S2- is bonded in a 3-coordinate geometry to one Hg2+, one Tl1+, and one As3+ atom.
DOI: 10.17188/1712214
title: Materials Data on MnCo2Si by Materials Project

description: Co2MnSi crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Mn2+ is bonded in a 10-coordinate geometry to eight equivalent Co1+ and two equivalent Si4- atoms. All Mn–Co bond lengths are 2.50 Å. Both Mn–Si bond lengths are 2.79 Å. Co1+ is bonded in a distorted body-centered cubic geometry to four equivalent Mn2+ and four equivalent Si4- atoms. All Co–Si bond lengths are 2.40 Å. Si4- is bonded in a 8-coordinate geometry to two equivalent Mn2+ and eight equivalent Co1+ atoms.
DOI: 10.17188/1712215
title: Materials Data on Ti4Be by Materials Project

description: BeTi4 is diamond structured and crystallizes in the cubic Fd-3m space group. The structure is zero-dimensional and consists of eight BeTi4 clusters. Be is bonded in a tetrahedral geometry to four equivalent Ti atoms. All Be–Ti bond lengths are 2.19 Å. Ti is bonded in a distorted single-bond geometry to one Be atom.
DOI: 10.17188/1712216
title: Materials Data on K2InAuF6 by Materials Project

description: K2AuInF6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent F1- atoms to form KF12 cuboctahedra that share corners with twelve equivalent KF12 cuboctahedra, faces with six equivalent KF12 cuboctahedra, faces with four equivalent AuF6 octahedra, and faces with four equivalent InF6 octahedra. All K–F bond lengths are 3.23 Å. Au1+ is bonded to six equivalent F1- atoms to form AuF6 octahedra that share corners with six equivalent InF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Au–F bond lengths are 2.45 Å. In3+ is bonded to six equivalent F1- atoms to form InF6 octahedra that share corners with six equivalent AuF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–F bond lengths are 2.10 Å. F1- is bonded in a 6-coordinate geometry to four equivalent K1+, one Au1+, and one In3+ atom.
DOI: 10.17188/1712218
title: Materials Data on Ba3SnS4 by Materials Project

description: Ba3SnS4 is Caswellsilverite-like structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ba2+ is bonded to six S2- atoms to form BaS6 octahedra that share corners with six equivalent BaS6 octahedra, edges with four equivalent SnS6 octahedra, and edges with eight equivalent BaS6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ba–S bond lengths are 3.17 Å. Sn2+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with six equivalent SnS6 octahedra and edges with twelve equivalent BaS6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sn–S bond lengths are 3.17 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to six equivalent Ba2+ atoms to form SBa6 octahedra that share corners with six equivalent SBa6 octahedra and edges with twelve SBa4Sn2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second S2- site, S2- is bonded to four equivalent Ba2+ and two equivalent Sn2+ atoms to form SBa4Sn2 octahedra that share corners with six equivalent SBa4Sn2 octahedra and edges with twelve SBa6 octahedra. The corner-sharing octahedral tilt angles are 0°. All S–Ba bond lengths are 3.17 Å. In the third S2- site, S2- is bonded to four equivalent Ba2+ and two equivalent Sn2+ atoms to form SBa4Sn2 octahedra that share corners with six equivalent SBa4Sn2 octahedra and edges with twelve SBa6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth S2- site, S2- is bonded to four equivalent Ba2+ and two equivalent Sn2+ atoms to form SBa4Sn2 octahedra that share corners with six equivalent SBa4Sn2 octahedra and edges with twelve SBa6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1712219
title: Materials Data on NaMn2Mo2H3O10 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1712220
title: Materials Data on Sm3Ge13Ru4 by Materials Project

description: Sm3Ru4Ge13 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Sm is bonded in a 8-coordinate geometry to four equivalent Ru and twelve equivalent Ge atoms. All Sm–Ru bond lengths are 3.22 Å. There are eight shorter (3.22 Å) and four longer (3.25 Å) Sm–Ge bond lengths. Ru is bonded in a 6-coordinate geometry to three equivalent Sm and six equivalent Ge atoms. All Ru–Ge bond lengths are 2.50 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 2-coordinate geometry to three equivalent Sm, two equivalent Ru, and one Ge atom. The Ge–Ge bond length is 3.00 Å. In the second Ge site, Ge is bonded in a cuboctahedral geometry to twelve equivalent Ge atoms.
DOI: 10.17188/1712221
title: Materials Data on Mn(SbSe2)2 by Materials Project

description: Mn(SbSe2)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six Se2- atoms to form MnSe6 octahedra that share corners with four equivalent SbSe6 octahedra, edges with two equivalent MnSe6 octahedra, and edges with six equivalent SbSe6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are two shorter (2.68 Å) and four longer (2.74 Å) Mn–Se bond lengths. In the second Mn2+ site, Mn2+ is bonded to six Se2- atoms to form MnSe6 octahedra that share corners with two equivalent SbSe6 octahedra, corners with four equivalent SbSe5 square pyramids, edges with two equivalent MnSe6 octahedra, and edges with six equivalent SbSe5 square pyramids. The corner-sharing octahedral tilt angles are 50°. There are two shorter (2.62 Å) and four longer (2.77 Å) Mn–Se bond lengths. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to five Se2- atoms to form SbSe5 square pyramids that share corners with two equivalent MnSe6 octahedra, corners with two equivalent SbSe6 octahedra, edges with three equivalent MnSe6 octahedra, and edges with four equivalent SbSe5 square pyramids. The corner-sharing octahedra tilt angles range from 11–60°. There are a spread of Sb–Se bond distances ranging from 2.63–3.14 Å. In the second Sb3+ site, Sb3+ is bonded to six Se2- atoms to form SbSe6 octahedra that share corners with three MnSe6 octahedra, corners with two equivalent SbSe5 square pyramids, edges with three equivalent MnSe6 octahedra, and edges with four equivalent SbSe6 octahedra. The corner-sharing octahedra tilt angles range from 8–50°. There are a spread of Sb–Se bond distances ranging from 2.68–3.33 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to one Mn2+ and three Sb3+ atoms. In the second Se2- site, Se2- is bonded to two equivalent Mn2+ and three equivalent Sb3+ atoms to form a mixture of distorted edge and corner-sharing SeMn2Sb3 square pyramids. In the third Se2- site, Se2- is bonded to two equivalent Mn2+ and three equivalent Sb3+ atoms to form a mixture of distorted edge and corner-sharing SeMn2Sb3 square pyramids. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to one Mn2+ and two equivalent Sb3+ atoms.
DOI: 10.17188/1712222
title: Materials Data on YbSI by Materials Project

description: YbSI crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are two inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded in a distorted trigonal planar geometry to three S2- and six I1- atoms. There are one shorter (2.70 Å) and two longer (2.71 Å) Yb–S bond lengths. There are a spread of Yb–I bond distances ranging from 3.57–3.65 Å. In the second Yb3+ site, Yb3+ is bonded in a trigonal planar geometry to three equivalent S2- and six equivalent I1- atoms. All Yb–S bond lengths are 2.69 Å. All Yb–I bond lengths are 3.74 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal planar geometry to three Yb3+ and six I1- atoms. There are a spread of S–I bond distances ranging from 3.64–3.73 Å. In the second S2- site, S2- is bonded in a trigonal planar geometry to three equivalent Yb3+ and six equivalent I1- atoms. All S–I bond lengths are 3.56 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 12-coordinate geometry to six Yb3+ and six S2- atoms. In the second I1- site, I1- is bonded to six equivalent Yb3+ and six equivalent S2- atoms to form distorted face-sharing IYb6S6 cuboctahedra.
DOI: 10.17188/1712224
title: Materials Data on HoSbO4 by Materials Project

description: HoSbO4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ho–O bond distances ranging from 2.23–2.81 Å. In the second Ho3+ site, Ho3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ho–O bond distances ranging from 2.18–2.57 Å. There are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 41–49°. There are a spread of Sb–O bond distances ranging from 1.96–2.04 Å. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 41–49°. There are a spread of Sb–O bond distances ranging from 1.98–2.05 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ho3+ and two Sb5+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ho3+ and two Sb5+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ho3+ and two Sb5+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ho3+ and two Sb5+ atoms. In the fifth O2- site, O2- is bonded to three Ho3+ and one Sb5+ atom to form distorted edge-sharing OHo3Sb tetrahedra. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Ho3+ and one Sb5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Ho3+ and one Sb5+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Ho3+ and one Sb5+ atom.
DOI: 10.17188/1712225
title: Materials Data on Li2V3CoO8 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1712226
title: Materials Data on Eu5Si3H by Materials Project

description: Eu5Si3H crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Eu+2.20+ sites. In the first Eu+2.20+ site, Eu+2.20+ is bonded to six Si4- atoms to form corner-sharing EuSi6 octahedra. The corner-sharing octahedra tilt angles range from 0–59°. There are four shorter (3.13 Å) and two longer (3.61 Å) Eu–Si bond lengths. In the second Eu+2.20+ site, Eu+2.20+ is bonded in a distorted single-bond geometry to five Si4- and one H1+ atom. There are a spread of Eu–Si bond distances ranging from 3.10–3.22 Å. The Eu–H bond length is 2.38 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 10-coordinate geometry to ten Eu+2.20+ atoms. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to eight Eu+2.20+ and one Si4- atom. The Si–Si bond length is 2.40 Å. H1+ is bonded in a tetrahedral geometry to four equivalent Eu+2.20+ atoms.
DOI: 10.17188/1712227
title: Materials Data on Li2ZrFe(PO4)3 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1712228
title: Materials Data on RhN7ClO6 by Materials Project

description: RhNCl(N2)2(NO3)2 crystallizes in the tetragonal I4 space group. The structure is zero-dimensional and consists of eight ammonia molecules, four nitric acid molecules, and two RhNCl clusters. In each RhNCl cluster, Rh4+ is bonded in a distorted single-bond geometry to one N+1.29+ and one Cl1- atom. The Rh–N bond length is 1.70 Å. The Rh–Cl bond length is 2.57 Å. N+1.29+ is bonded in a single-bond geometry to one Rh4+ atom. Cl1- is bonded in a distorted single-bond geometry to one Rh4+ atom.
DOI: 10.17188/1712229
title: Materials Data on Tb4Ni3Bi8 by Materials Project

description: Tb4Ni3Bi8 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded in a 12-coordinate geometry to four equivalent Ni and eight Bi atoms. All Tb–Ni bond lengths are 3.11 Å. There are four shorter (3.29 Å) and four longer (3.43 Å) Tb–Bi bond lengths. In the second Tb site, Tb is bonded in a 11-coordinate geometry to two equivalent Ni and nine Bi atoms. Both Tb–Ni bond lengths are 3.10 Å. There are four shorter (3.31 Å) and five longer (3.41 Å) Tb–Bi bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a body-centered cubic geometry to four equivalent Tb and four equivalent Bi atoms. All Ni–Bi bond lengths are 2.67 Å. In the second Ni site, Ni is bonded in a body-centered cubic geometry to four equivalent Tb and four equivalent Bi atoms. All Ni–Bi bond lengths are 2.62 Å. There are four inequivalent Bi sites. In the first Bi site, Bi is bonded in a 7-coordinate geometry to five equivalent Tb and two equivalent Ni atoms. In the second Bi site, Bi is bonded in a 9-coordinate geometry to four equivalent Tb and four equivalent Ni atoms. In the third Bi site, Bi is bonded in a 8-coordinate geometry to four Tb and four equivalent Bi atoms. All Bi–Bi bond lengths are 3.21 Å. In the fourth Bi site, Bi is bonded in a 8-coordinate geometry to four Tb and four equivalent Bi atoms.
DOI: 10.17188/1712231
title: Materials Data on LiNbWO6 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1712232
title: Materials Data on Hf2Be17 by Materials Project

description: Be17Hf2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are four inequivalent Be sites. In the first Be site, Be is bonded in a 2-coordinate geometry to thirteen Be and one Hf atom. There are a spread of Be–Be bond distances ranging from 2.11–2.40 Å. The Be–Hf bond length is 2.64 Å. In the second Be site, Be is bonded to ten Be and two equivalent Hf atoms to form distorted BeHf2Be10 cuboctahedra that share corners with twenty-two BeHf2Be10 cuboctahedra, edges with ten BeHf3Be9 cuboctahedra, and faces with eighteen BeHf2Be10 cuboctahedra. There are four shorter (2.14 Å) and four longer (2.17 Å) Be–Be bond lengths. Both Be–Hf bond lengths are 2.85 Å. In the third Be site, Be is bonded to ten Be and two equivalent Hf atoms to form distorted BeHf2Be10 cuboctahedra that share corners with twenty-four BeHf2Be10 cuboctahedra, edges with five BeHf3Be9 cuboctahedra, and faces with twenty-one BeHf2Be10 cuboctahedra. There are a spread of Be–Be bond distances ranging from 2.16–2.34 Å. Both Be–Hf bond lengths are 2.67 Å. In the fourth Be site, Be is bonded to nine Be and three equivalent Hf atoms to form a mixture of corner, edge, and face-sharing BeHf3Be9 cuboctahedra. Both Be–Be bond lengths are 2.15 Å. There are a spread of Be–Hf bond distances ranging from 2.72–2.84 Å. Hf is bonded in a 10-coordinate geometry to nineteen Be atoms.