cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1693065
title: Materials Data on MgGa2 by Materials Project

description: MgGa2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Mg is bonded to five equivalent Mg and seven Ga atoms to form a mixture of distorted corner, edge, and face-sharing MgMg5Ga7 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.92–3.19 Å. There are a spread of Mg–Ga bond distances ranging from 3.00–3.07 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 12-coordinate geometry to three equivalent Mg and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.88–3.01 Å. In the second Ga site, Ga is bonded in a 12-coordinate geometry to four equivalent Mg and six Ga atoms. The Ga–Ga bond length is 2.85 Å.
DOI: 10.17188/1693066
title: Materials Data on BaMg14Fe by Materials Project

description: BaMg14Fe crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Ba is bonded to ten Mg and two equivalent Fe atoms to form BaMg10Fe2 cuboctahedra that share corners with six equivalent BaMg10Fe2 cuboctahedra, corners with twelve MgMg12 cuboctahedra, edges with four equivalent MgBa2Mg8Fe2 cuboctahedra, and faces with six MgMg12 cuboctahedra. There are a spread of Ba–Mg bond distances ranging from 3.28–3.36 Å. Both Ba–Fe bond lengths are 3.09 Å. There are seven inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent BaMg10Fe2 cuboctahedra, corners with fourteen MgMg12 cuboctahedra, edges with six MgMg12 cuboctahedra, and faces with six MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.08–3.34 Å. In the second Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with fourteen MgMg12 cuboctahedra, edges with six MgMg12 cuboctahedra, faces with two equivalent BaMg10Fe2 cuboctahedra, and faces with six MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.15–3.36 Å. In the third Mg site, Mg is bonded to two equivalent Ba, eight Mg, and two equivalent Fe atoms to form distorted MgBa2Mg8Fe2 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with two equivalent BaMg10Fe2 cuboctahedra, edges with two equivalent MgBa2Mg8Fe2 cuboctahedra, faces with two equivalent BaMg10Fe2 cuboctahedra, and faces with four MgBa2Mg8Fe2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.98–3.31 Å. There are one shorter (3.13 Å) and one longer (3.49 Å) Mg–Fe bond lengths. In the fourth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent BaMg10Fe2 cuboctahedra, corners with ten MgBa2Mg8Fe2 cuboctahedra, edges with six MgMg12 cuboctahedra, and faces with eight MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.02–3.40 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to one Ba, ten Mg, and one Fe atom. There are a spread of Mg–Mg bond distances ranging from 2.94–3.43 Å. The Mg–Fe bond length is 3.16 Å. In the sixth Mg site, Mg is bonded in a distorted single-bond geometry to eleven Mg and one Fe atom. Both Mg–Mg bond lengths are 3.11 Å. The Mg–Fe bond length is 3.06 Å. In the seventh Mg site, Mg is bonded in a 12-coordinate geometry to one Ba and eleven Mg atoms. Fe is bonded in a 12-coordinate geometry to two equivalent Ba and ten Mg atoms.
DOI: 10.17188/1693067
title: Materials Data on Pr2P2AuO by Materials Project

description: Pr2AuP2O crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 3-coordinate geometry to four P3- and three equivalent O2- atoms. There are a spread of Pr–P bond distances ranging from 3.01–3.31 Å. There are two shorter (2.40 Å) and one longer (2.42 Å) Pr–O bond lengths. In the second Pr3+ site, Pr3+ is bonded in a distorted single-bond geometry to seven P3- and one O2- atom. There are a spread of Pr–P bond distances ranging from 3.00–3.36 Å. The Pr–O bond length is 2.41 Å. Au2+ is bonded in a trigonal planar geometry to three P3- atoms. There are two shorter (2.43 Å) and one longer (2.49 Å) Au–P bond lengths. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded in a 1-coordinate geometry to six Pr3+, one Au2+, and one P3- atom. The P–P bond length is 2.22 Å. In the second P3- site, P3- is bonded in a 7-coordinate geometry to five Pr3+ and two equivalent Au2+ atoms. O2- is bonded to four Pr3+ atoms to form a mixture of corner and edge-sharing OPr4 tetrahedra.
DOI: 10.17188/1693068
title: Materials Data on Ti2CoO5 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: 10.17188/1693069
title: Materials Data on HgCBr3N by Materials Project

description: HgBr3CN crystallizes in the orthorhombic Cmcm space group. The structure is one-dimensional and consists of four hydrogen cyanide molecules and two HgBr3 ribbons oriented in the (0, 0, 1) direction. In each HgBr3 ribbon, Hg2+ is bonded to five Br1- atoms to form a mixture of edge and corner-sharing HgBr5 trigonal bipyramids. There are a spread of Hg–Br bond distances ranging from 2.56–3.28 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a T-shaped geometry to three equivalent Hg2+ atoms. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Hg2+ atom.
DOI: 10.17188/1693070
title: Materials Data on Rb3Hf by Materials Project

description: Rb3Hf is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Rb is bonded to eight equivalent Rb and four equivalent Hf atoms to form distorted RbRb8Hf4 cuboctahedra that share corners with four equivalent HfRb12 cuboctahedra, corners with fourteen equivalent RbRb8Hf4 cuboctahedra, edges with six equivalent HfRb12 cuboctahedra, edges with twelve equivalent RbRb8Hf4 cuboctahedra, faces with four equivalent HfRb12 cuboctahedra, and faces with sixteen equivalent RbRb8Hf4 cuboctahedra. There are a spread of Rb–Rb bond distances ranging from 4.14–4.65 Å. There are two shorter (4.24 Å) and two longer (4.40 Å) Rb–Hf bond lengths. Hf is bonded to twelve equivalent Rb atoms to form HfRb12 cuboctahedra that share corners with six equivalent HfRb12 cuboctahedra, corners with twelve equivalent RbRb8Hf4 cuboctahedra, edges with eighteen equivalent RbRb8Hf4 cuboctahedra, faces with eight equivalent HfRb12 cuboctahedra, and faces with twelve equivalent RbRb8Hf4 cuboctahedra.
DOI: 10.17188/1693071
title: Materials Data on Li2MnO3 by Materials Project

description: Li2MnO3 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six equivalent O2- atoms to form LiO6 octahedra that share corners with six equivalent MnO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 5–7°. There are four shorter (2.16 Å) and two longer (2.22 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with three equivalent LiO6 octahedra, corners with three equivalent MnO6 octahedra, edges with three equivalent MnO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–12°. There are a spread of Li–O bond distances ranging from 2.01–2.50 Å. In the third Li1+ site, Li1+ is bonded to six equivalent O2- atoms to form a mixture of edge and corner-sharing LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are four shorter (2.10 Å) and two longer (2.25 Å) Li–O bond lengths. Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 5–12°. There are a spread of Mn–O bond distances ranging from 1.94–2.27 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Mn4+ atoms to form a mixture of edge and corner-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the second O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Mn4+ atoms to form a mixture of distorted edge and corner-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 2–13°. In the third O2- site, O2- is bonded to six Li1+ atoms to form a mixture of edge and corner-sharing OLi6 octahedra. The corner-sharing octahedra tilt angles range from 0–13°.
DOI: 10.17188/1693072
title: Materials Data on ZnCo3 by Materials Project

description: Co3Zn is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Co sites. In the first Co site, Co is bonded to eight Co and four equivalent Zn atoms to form CoZn4Co8 cuboctahedra that share corners with twelve equivalent CoZn4Co8 cuboctahedra, edges with eight equivalent ZnCo12 cuboctahedra, edges with sixteen CoZn4Co8 cuboctahedra, faces with four equivalent ZnCo12 cuboctahedra, and faces with fourteen CoZn4Co8 cuboctahedra. There are four shorter (2.52 Å) and four longer (2.53 Å) Co–Co bond lengths. All Co–Zn bond lengths are 2.53 Å. In the second Co site, Co is bonded to eight equivalent Co and four equivalent Zn atoms to form CoZn4Co8 cuboctahedra that share corners with four equivalent CoZn4Co8 cuboctahedra, corners with eight equivalent ZnCo12 cuboctahedra, edges with twenty-four CoZn4Co8 cuboctahedra, faces with six equivalent ZnCo12 cuboctahedra, and faces with twelve CoZn4Co8 cuboctahedra. All Co–Zn bond lengths are 2.52 Å. Zn is bonded to twelve Co atoms to form ZnCo12 cuboctahedra that share corners with four equivalent ZnCo12 cuboctahedra, corners with eight equivalent CoZn4Co8 cuboctahedra, edges with eight equivalent ZnCo12 cuboctahedra, edges with sixteen equivalent CoZn4Co8 cuboctahedra, faces with four equivalent ZnCo12 cuboctahedra, and faces with fourteen CoZn4Co8 cuboctahedra.
DOI: 10.17188/1693073
title: Materials Data on Li2VO2F 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: 10.17188/1693074
title: Materials Data on CsRb2GdCl6 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: 10.17188/1693075
title: Materials Data on TmNiGe2 by Materials Project

description: TmNiGe2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded in a 8-coordinate geometry to six equivalent Ni and eight Ge atoms. There are four shorter (3.09 Å) and two longer (3.17 Å) Tm–Ni bond lengths. There are a spread of Tm–Ge bond distances ranging from 2.87–2.92 Å. In the second Tm site, Tm is bonded in a 12-coordinate geometry to four equivalent Ni and ten Ge atoms. All Tm–Ni bond lengths are 3.12 Å. There are a spread of Tm–Ge bond distances ranging from 3.14–3.28 Å. Ni is bonded in a 10-coordinate geometry to five Tm and five Ge atoms. There are a spread of Ni–Ge bond distances ranging from 2.35–2.57 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six Tm, two equivalent Ni, and one Ge atom. The Ge–Ge bond length is 2.44 Å. In the second Ge site, Ge is bonded in a 8-coordinate geometry to four Tm, three equivalent Ni, and one Ge atom. The Ge–Ge bond length is 2.69 Å. In the third Ge site, Ge is bonded in a 2-coordinate geometry to four equivalent Tm, two equivalent Ni, and one Ge atom. The Ge–Ge bond length is 2.50 Å.
DOI: 10.17188/1693076
title: Materials Data on Fe5(PO4)4 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: 10.17188/1693077
title: Materials Data on BaMo3O10 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: 10.17188/1693078
title: Materials Data on ErGa3Os by Materials Project

description: ErOsGa3 crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Er is bonded in a 8-coordinate geometry to four equivalent Os and ten Ga atoms. All Er–Os bond lengths are 3.20 Å. There are eight shorter (2.95 Å) and two longer (3.20 Å) Er–Ga bond lengths. Os is bonded to four equivalent Er and eight equivalent Ga atoms to form distorted OsEr4Ga8 cuboctahedra that share corners with four equivalent OsEr4Ga8 cuboctahedra, edges with four equivalent GaEr6 octahedra, and faces with eight equivalent OsEr4Ga8 cuboctahedra. All Os–Ga bond lengths are 2.66 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to six equivalent Er atoms to form GaEr6 octahedra that share corners with six equivalent GaEr6 octahedra and edges with twelve equivalent OsEr4Ga8 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. In the second Ga site, Ga is bonded in a 6-coordinate geometry to three equivalent Er, three equivalent Os, and three equivalent Ga atoms. All Ga–Ga bond lengths are 2.71 Å.
DOI: 10.17188/1693080
title: Materials Data on MnBeIr2 by Materials Project

description: BeMnIr2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two BeMnIr2 ribbons oriented in the (1, 0, 0) direction. Be is bonded in a linear geometry to two equivalent Ir atoms. Both Be–Ir bond lengths are 2.10 Å. Mn is bonded in a linear geometry to two equivalent Ir atoms. Both Mn–Ir bond lengths are 2.35 Å. Ir is bonded in a linear geometry to one Be and one Mn atom.
DOI: 10.17188/1693081
title: Materials Data on Y2Mo2O7 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: 10.17188/1693082
title: Materials Data on Zr5Pt3 by Materials Project

description: Zr5Pt3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a 6-coordinate geometry to six Pt atoms. All Zr–Pt bond lengths are 2.89 Å. In the second Zr site, Zr is bonded to five Pt atoms to form a mixture of distorted edge and corner-sharing ZrPt5 trigonal bipyramids. There are a spread of Zr–Pt bond distances ranging from 2.85–3.00 Å. In the third Zr site, Zr is bonded to five Pt atoms to form a mixture of distorted edge and corner-sharing ZrPt5 trigonal bipyramids. There are a spread of Zr–Pt bond distances ranging from 2.85–2.99 Å. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded in a 9-coordinate geometry to nine Zr atoms. In the second Pt site, Pt is bonded in a 9-coordinate geometry to nine Zr atoms.
DOI: 10.17188/1693083
title: Materials Data on Fe3(OF2)2 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: 10.17188/1693084
title: Materials Data on MnSiO4 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: 10.17188/1693085
title: Materials Data on BaLi4NiO4 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: 10.17188/1693086
title: Materials Data on MgZn by Materials Project

description: MgZn crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one MgZn sheet oriented in the (0, 0, 1) direction. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to six Zn atoms. There are three shorter (2.83 Å) and three longer (2.85 Å) Mg–Zn bond lengths. In the second Mg site, Mg is bonded to three equivalent Zn atoms to form distorted corner-sharing MgZn3 cuboctahedra. All Mg–Zn bond lengths are 2.85 Å. In the third Mg site, Mg is bonded to three equivalent Zn atoms to form distorted corner-sharing MgZn3 cuboctahedra. All Mg–Zn bond lengths are 2.85 Å. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded in a 12-coordinate geometry to six Mg atoms. In the second Zn site, Zn is bonded in a 6-coordinate geometry to three equivalent Mg and three equivalent Zn atoms. All Zn–Zn bond lengths are 2.64 Å. In the third Zn site, Zn is bonded in a 6-coordinate geometry to three equivalent Mg and three equivalent Zn atoms.
DOI: 10.17188/1693087
title: Materials Data on LuAlNi by Materials Project

description: LuNiAl crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Lu sites. In the first Lu site, Lu is bonded in a 12-coordinate geometry to three equivalent Lu, five Ni, and seven Al atoms. There are two shorter (3.21 Å) and one longer (3.22 Å) Lu–Lu bond lengths. There are a spread of Lu–Ni bond distances ranging from 2.90–3.16 Å. There are a spread of Lu–Al bond distances ranging from 3.08–3.15 Å. In the second Lu site, Lu is bonded in a 12-coordinate geometry to four Lu, seven Ni, and five Al atoms. The Lu–Lu bond length is 2.97 Å. There are a spread of Lu–Ni bond distances ranging from 3.01–3.09 Å. There are a spread of Lu–Al bond distances ranging from 3.01–3.13 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to six Lu and six Al atoms to form NiLu6Al6 cuboctahedra that share corners with four equivalent AlLu6Al2Ni4 cuboctahedra, corners with fourteen NiLu6Al6 cuboctahedra, edges with six NiLu6Al6 cuboctahedra, faces with four equivalent NiLu6Al2Ni4 cuboctahedra, and faces with fourteen AlLu6Al2Ni4 cuboctahedra. There are a spread of Ni–Al bond distances ranging from 2.58–2.68 Å. In the second Ni site, Ni is bonded to six Lu, four Ni, and two equivalent Al atoms to form distorted NiLu6Al2Ni4 cuboctahedra that share corners with eight NiLu6Al6 cuboctahedra, corners with ten AlLu6Al2Ni4 cuboctahedra, edges with two equivalent NiLu6Al2Ni4 cuboctahedra, edges with four equivalent AlLu6Al4Ni2 cuboctahedra, faces with eight AlLu6Al2Ni4 cuboctahedra, and faces with ten NiLu6Al6 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.59–2.71 Å. Both Ni–Al bond lengths are 2.52 Å. In the third Ni site, Ni is bonded to six Lu, four equivalent Ni, and two equivalent Al atoms to form distorted NiLu6Al2Ni4 cuboctahedra that share corners with six NiLu6Al6 cuboctahedra, corners with twelve AlLu6Al2Ni4 cuboctahedra, edges with six NiLu6Al6 cuboctahedra, faces with eight equivalent NiLu6Al2Ni4 cuboctahedra, and faces with ten AlLu6Al2Ni4 cuboctahedra. Both Ni–Al bond lengths are 2.54 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to six Lu, four Ni, and two equivalent Al atoms to form distorted AlLu6Al2Ni4 cuboctahedra that share corners with four equivalent AlLu6Al4Ni2 cuboctahedra, corners with eight NiLu6Al6 cuboctahedra, edges with six equivalent AlLu6Al2Ni4 cuboctahedra, faces with eight AlLu6Al2Ni4 cuboctahedra, and faces with twelve NiLu6Al6 cuboctahedra. Both Al–Al bond lengths are 2.72 Å. In the second Al site, Al is bonded to six Lu, two equivalent Ni, and four Al atoms to form distorted AlLu6Al4Ni2 cuboctahedra that share corners with eight AlLu6Al2Ni4 cuboctahedra, corners with ten NiLu6Al2Ni4 cuboctahedra, edges with two equivalent AlLu6Al4Ni2 cuboctahedra, edges with four equivalent NiLu6Al2Ni4 cuboctahedra, faces with eight NiLu6Al6 cuboctahedra, and faces with ten AlLu6Al2Ni4 cuboctahedra. There are one shorter (2.61 Å) and one longer (2.71 Å) Al–Al bond lengths.
DOI: 10.17188/1693088
title: Materials Data on HoFeNi4 by Materials Project

description: HoFeNi4 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Ho is bonded in a 6-coordinate geometry to three equivalent Fe and fifteen Ni atoms. All Ho–Fe bond lengths are 2.83 Å. There are three shorter (2.83 Å) and twelve longer (3.15 Å) Ho–Ni bond lengths. Fe is bonded to three equivalent Ho and nine Ni atoms to form distorted FeHo3Ni9 cuboctahedra that share corners with twenty-one NiHo3Fe3Ni6 cuboctahedra, edges with six equivalent FeHo3Ni9 cuboctahedra, faces with two equivalent FeHo3Ni9 cuboctahedra, and faces with twenty-one NiHo3Fe3Ni6 cuboctahedra. There are six shorter (2.43 Å) and three longer (2.83 Å) Fe–Ni bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to three equivalent Ho, three equivalent Fe, and six equivalent Ni atoms to form distorted NiHo3Fe3Ni6 cuboctahedra that share corners with nine equivalent FeHo3Ni9 cuboctahedra, corners with twelve equivalent NiHo4Fe2Ni6 cuboctahedra, edges with six equivalent NiHo3Fe3Ni6 cuboctahedra, faces with three equivalent FeHo3Ni9 cuboctahedra, and faces with twenty NiHo3Fe3Ni6 cuboctahedra. All Ni–Ni bond lengths are 2.42 Å. In the second Ni site, Ni is bonded to four equivalent Ho, two equivalent Fe, and six Ni atoms to form NiHo4Fe2Ni6 cuboctahedra that share corners with four equivalent FeHo3Ni9 cuboctahedra, corners with twenty NiHo3Fe3Ni6 cuboctahedra, edges with ten equivalent NiHo4Fe2Ni6 cuboctahedra, faces with six equivalent FeHo3Ni9 cuboctahedra, and faces with sixteen NiHo3Fe3Ni6 cuboctahedra. There are two shorter (2.45 Å) and two longer (2.46 Å) Ni–Ni bond lengths.
DOI: 10.17188/1693091
title: Materials Data on Dy(CoB)4 by Materials Project

description: Dy(CoB)4 crystallizes in the tetragonal P4_2/nmc space group. The structure is three-dimensional. Dy3+ is bonded in a 12-coordinate geometry to twelve equivalent B3- atoms. There are eight shorter (2.87 Å) and four longer (2.89 Å) Dy–B bond lengths. Co+2.25+ is bonded in a 5-coordinate geometry to five equivalent B3- atoms. There are two shorter (2.04 Å) and three longer (2.10 Å) Co–B bond lengths. B3- is bonded in a 6-coordinate geometry to three equivalent Dy3+, five equivalent Co+2.25+, and one B3- atom. The B–B bond length is 1.75 Å.