cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1719421
title: Materials Data on Tb4(FeB2)3 by Materials Project

description: Tb4(FeB2)3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded in a 6-coordinate geometry to six equivalent B3- atoms. All Tb–B bond lengths are 2.64 Å. In the second Tb3+ site, Tb3+ is bonded in a 6-coordinate geometry to six equivalent B3- atoms. All Tb–B bond lengths are 2.62 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded in a linear geometry to two equivalent Fe2+ atoms. Both Fe–Fe bond lengths are 2.50 Å. In the second Fe2+ site, Fe2+ is bonded in a 6-coordinate geometry to one Fe2+ and six equivalent B3- atoms. All Fe–B bond lengths are 2.13 Å. B3- is bonded in a 9-coordinate geometry to four Tb3+, two equivalent Fe2+, and three equivalent B3- atoms. There is two shorter (1.77 Å) and one longer (1.78 Å) B–B bond length.
DOI: 10.17188/1719424
title: Materials Data on MgSi by Materials Project

description: MgSi crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Mg sites. In the first Mg site, Mg is bonded in a 4-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.77–2.90 Å. In the second Mg site, Mg is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.74–3.08 Å. In the third Mg site, Mg is bonded in a 9-coordinate geometry to nine Si atoms. There are a spread of Mg–Si bond distances ranging from 2.75–3.11 Å. In the fourth Mg site, Mg is bonded in a 3-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.65–3.17 Å. In the fifth Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.74–2.84 Å. In the sixth Mg site, Mg is bonded in a 4-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.72–3.02 Å. There are six inequivalent Si sites. In the first Si site, Si is bonded in a 1-coordinate geometry to three equivalent Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.51–2.55 Å. In the second Si site, Si is bonded to eight Mg and four Si atoms to form a mixture of distorted edge and face-sharing SiMg8Si4 cuboctahedra. There are a spread of Si–Si bond distances ranging from 2.67–2.70 Å. In the third Si site, Si is bonded in a 8-coordinate geometry to seven Mg and one Si atom. In the fourth Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two equivalent Si atoms. In the fifth Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. The Si–Si bond length is 2.45 Å. In the sixth Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms.
DOI: 10.17188/1719425
title: Materials Data on Sr2DyUO6 by Materials Project

description: Sr2UDyO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sr2+ is bonded to twelve equivalent O2- atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, faces with four equivalent UO6 octahedra, and faces with four equivalent DyO6 octahedra. All Sr–O bond lengths are 3.08 Å. U5+ is bonded to six equivalent O2- atoms to form UO6 octahedra that share corners with six equivalent DyO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All U–O bond lengths are 2.13 Å. Dy3+ is bonded to six equivalent O2- atoms to form DyO6 octahedra that share corners with six equivalent UO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Dy–O bond lengths are 2.22 Å. O2- is bonded in a distorted linear geometry to four equivalent Sr2+, one U5+, and one Dy3+ atom.
DOI: 10.17188/1719426
title: Materials Data on NiPH15O11 by Materials Project

description: NiPH15O11 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Ni2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Ni–O bond distances ranging from 2.04–2.17 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.53–1.63 Å. There are nine inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.75 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.64 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (0.99 Å) and one longer (1.70 Å) H–O bond length. In the sixth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.63 Å) H–O bond length. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the eighth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.50 Å) H–O bond length. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Ni2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Ni2+ and two equivalent H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Ni2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Ni2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one P5+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one P5+ and two equivalent H1+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one P5+ and three H1+ atoms. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to three H1+ atoms.
DOI: 10.17188/1719427
title: Materials Data on MgZn by Materials Project

description: MgZn crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Mg is bonded to six equivalent Mg and six equivalent Zn atoms to form distorted MgMg6Zn6 cuboctahedra that share corners with ten equivalent MgMg6Zn6 cuboctahedra, corners with fourteen equivalent ZnMg6 cuboctahedra, edges with eight equivalent ZnMg6 cuboctahedra, edges with ten equivalent MgMg6Zn6 cuboctahedra, faces with two equivalent ZnMg6 cuboctahedra, and faces with eight equivalent MgMg6Zn6 cuboctahedra. There are two shorter (3.03 Å) and four longer (3.06 Å) Mg–Mg bond lengths. There are a spread of Mg–Zn bond distances ranging from 2.89–2.94 Å. Zn is bonded to six equivalent Mg atoms to form distorted ZnMg6 cuboctahedra that share corners with six equivalent ZnMg6 cuboctahedra, corners with fourteen equivalent MgMg6Zn6 cuboctahedra, edges with eight equivalent MgMg6Zn6 cuboctahedra, edges with twelve equivalent ZnMg6 cuboctahedra, and faces with two equivalent MgMg6Zn6 cuboctahedra.
DOI: 10.17188/1719428
title: Materials Data on In2WO6 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: 10.17188/1719429
title: Materials Data on Mg3Pb by Materials Project

description: Mg3Pb is Uranium Silicide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mg is bonded in a distorted see-saw-like geometry to four equivalent Pb atoms. All Mg–Pb bond lengths are 3.26 Å. Pb is bonded to twelve equivalent Mg atoms to form a mixture of corner and face-sharing PbMg12 cuboctahedra.
DOI: 10.17188/1719430
title: Materials Data on Nd(ScSi)4 by Materials Project

description: Nd(ScSi)4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Nd is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Nd–Si bond distances ranging from 2.93–3.24 Å. There are four inequivalent Sc sites. In the first Sc site, Sc is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Sc–Si bond distances ranging from 2.71–2.83 Å. In the second Sc site, Sc is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Sc–Si bond distances ranging from 2.75–2.86 Å. In the third Sc site, Sc is bonded to six Si atoms to form a mixture of distorted face and corner-sharing ScSi6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of Sc–Si bond distances ranging from 2.79–3.00 Å. In the fourth Sc site, Sc is bonded to six Si atoms to form a mixture of distorted face and corner-sharing ScSi6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 42–44°. There are a spread of Sc–Si bond distances ranging from 2.86–3.02 Å. There are four inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to one Nd, seven Sc, and one Si atom. The Si–Si bond length is 2.52 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to two equivalent Nd, six Sc, and one Si atom. The Si–Si bond length is 2.50 Å. In the third Si site, Si is bonded in a 8-coordinate geometry to two equivalent Nd, five Sc, and one Si atom. In the fourth Si site, Si is bonded in a 9-coordinate geometry to two equivalent Nd, six Sc, and one Si atom.
DOI: 10.17188/1719431
title: Materials Data on Gd3(BrO3)2 by Materials Project

description: Gd3(O3Br)2 crystallizes in the orthorhombic Pmn2_1 space group. The structure is two-dimensional and consists of one Gd3(O3Br)2 sheet oriented in the (0, 1, 0) direction. there are two inequivalent Gd sites. In the first Gd site, Gd is bonded in a 4-coordinate geometry to four O and four equivalent Br atoms. There are two shorter (2.26 Å) and two longer (2.27 Å) Gd–O bond lengths. There are two shorter (3.18 Å) and two longer (3.21 Å) Gd–Br bond lengths. In the second Gd site, Gd is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Gd–O bond distances ranging from 2.29–2.38 Å. There are four inequivalent O sites. In the first O site, O is bonded in a trigonal non-coplanar geometry to three Gd atoms. In the second O site, O is bonded to four Gd atoms to form corner-sharing OGd4 tetrahedra. In the third O site, O is bonded in a trigonal non-coplanar geometry to three equivalent Gd atoms. In the fourth O site, O is bonded in a bent 120 degrees geometry to two equivalent Gd atoms. Br is bonded in a 4-coordinate geometry to two equivalent Gd atoms.
DOI: 10.17188/1719433
title: Materials Data on CsPaO3 by Materials Project

description: CsPaO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent O2- atoms to form CsO12 cuboctahedra that share corners with twelve equivalent CsO12 cuboctahedra, faces with six equivalent CsO12 cuboctahedra, and faces with eight equivalent PaO6 octahedra. All Cs–O bond lengths are 3.15 Å. Pa5+ is bonded to six equivalent O2- atoms to form PaO6 octahedra that share corners with six equivalent PaO6 octahedra and faces with eight equivalent CsO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Pa–O bond lengths are 2.23 Å. O2- is bonded in a distorted linear geometry to four equivalent Cs1+ and two equivalent Pa5+ atoms.
DOI: 10.17188/1719434
title: Materials Data on Li3(Mg2Si)4 by Materials Project

description: Li3(Mg2Si)4 crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Li is bonded in a body-centered cubic geometry to eight equivalent Mg atoms. All Li–Mg bond lengths are 2.86 Å. Mg is bonded in a 7-coordinate geometry to three equivalent Li and four Si atoms. There are three shorter (2.83 Å) and one longer (2.89 Å) Mg–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded in a body-centered cubic geometry to eight equivalent Mg atoms. In the second Si site, Si is bonded in a body-centered cubic geometry to eight equivalent Mg atoms.
DOI: 10.17188/1719435
title: Materials Data on CaMg by Materials Project

description: MgCa crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Ca is bonded to nine equivalent Ca and three equivalent Mg atoms to form a mixture of distorted corner, edge, and face-sharing CaCa9Mg3 cuboctahedra. There are six shorter (3.64 Å) and three longer (3.86 Å) Ca–Ca bond lengths. All Ca–Mg bond lengths are 3.48 Å. Mg is bonded in a 12-coordinate geometry to three equivalent Ca and three equivalent Mg atoms. All Mg–Mg bond lengths are 3.30 Å.
DOI: 10.17188/1719436
title: Materials Data on Li3Si2(NiO4)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: 10.17188/1719437
title: Materials Data on ErFeRu by Materials Project

description: ErRuFe crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Er is bonded in a 12-coordinate geometry to six equivalent Ru and six equivalent Fe atoms. There are four shorter (3.04 Å) and two longer (3.07 Å) Er–Ru bond lengths. There are two shorter (3.05 Å) and four longer (3.11 Å) Er–Fe bond lengths. Ru is bonded to six equivalent Er, two equivalent Ru, and four equivalent Fe atoms to form distorted RuEr6Fe4Ru2 cuboctahedra that share corners with eight equivalent FeEr6Fe2Ru4 cuboctahedra, corners with ten equivalent RuEr6Fe4Ru2 cuboctahedra, edges with six equivalent RuEr6Fe4Ru2 cuboctahedra, faces with six equivalent RuEr6Fe4Ru2 cuboctahedra, and faces with twelve equivalent FeEr6Fe2Ru4 cuboctahedra. Both Ru–Ru bond lengths are 2.68 Å. All Ru–Fe bond lengths are 2.62 Å. Fe is bonded to six equivalent Er, four equivalent Ru, and two equivalent Fe atoms to form FeEr6Fe2Ru4 cuboctahedra that share corners with eight equivalent RuEr6Fe4Ru2 cuboctahedra, corners with ten equivalent FeEr6Fe2Ru4 cuboctahedra, edges with six equivalent FeEr6Fe2Ru4 cuboctahedra, faces with six equivalent FeEr6Fe2Ru4 cuboctahedra, and faces with twelve equivalent RuEr6Fe4Ru2 cuboctahedra. Both Fe–Fe bond lengths are 2.56 Å.
DOI: 10.17188/1719438
title: Materials Data on Cr(PO3)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: 10.17188/1719439
title: Materials Data on MnGa2N3 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: 10.17188/1719441
title: Materials Data on Hg by Materials Project

description: Hg is beta Sn structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Hg is bonded to six equivalent Hg atoms to form a mixture of distorted corner and edge-sharing HgHg6 pentagonal pyramids. There are four shorter (3.21 Å) and two longer (3.28 Å) Hg–Hg bond lengths.
DOI: 10.17188/1719442
title: Materials Data on B3H10N by Materials Project

description: NH3B3H7 is Cubic alpha N2-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four azaniumylboron molecules and four B2H5 clusters. In each B2H5 cluster, there are two inequivalent B1- sites. In the first B1- site, B1- is bonded in a distorted trigonal non-coplanar geometry to three H+0.60+ atoms. There is two shorter (1.21 Å) and one longer (1.29 Å) B–H bond length. In the second B1- site, B1- is bonded in a 3-coordinate geometry to three H+0.60+ atoms. There are a spread of B–H bond distances ranging from 1.20–1.40 Å. There are five inequivalent H+0.60+ sites. In the first H+0.60+ site, H+0.60+ is bonded in a single-bond geometry to one B1- atom. In the second H+0.60+ site, H+0.60+ is bonded in a single-bond geometry to one B1- atom. In the third H+0.60+ site, H+0.60+ is bonded in a single-bond geometry to one B1- atom. In the fourth H+0.60+ site, H+0.60+ is bonded in a single-bond geometry to one B1- atom. In the fifth H+0.60+ site, H+0.60+ is bonded in an L-shaped geometry to two B1- atoms.
DOI: 10.17188/1719443
title: Materials Data on Sc2TlCu3Se5 by Materials Project

description: Sc2Cu3TlSe5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Sc3+ is bonded to six Se2- atoms to form ScSe6 octahedra that share a cornercorner with one ScSe6 octahedra, corners with four equivalent CuSe4 tetrahedra, edges with four equivalent ScSe6 octahedra, and edges with five CuSe4 tetrahedra. The corner-sharing octahedral tilt angles are 36°. There are a spread of Sc–Se bond distances ranging from 2.69–2.79 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent ScSe6 octahedra, corners with four CuSe4 tetrahedra, edges with three equivalent ScSe6 octahedra, and an edgeedge with one CuSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 12–60°. There are a spread of Cu–Se bond distances ranging from 2.45–2.52 Å. In the second Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with six CuSe4 tetrahedra and edges with four equivalent ScSe6 octahedra. There are two shorter (2.44 Å) and two longer (2.53 Å) Cu–Se bond lengths. Tl1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.31–3.48 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to two equivalent Sc3+, two equivalent Cu1+, and two equivalent Tl1+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Sc3+, three Cu1+, and two equivalent Tl1+ atoms. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to three equivalent Sc3+, two equivalent Cu1+, and one Tl1+ atom.
DOI: 10.17188/1719445
title: Materials Data on Li2VSi4O11 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: 10.17188/1719446
title: Materials Data on CsLa(NbBr3)6 by Materials Project

description: CsLa(NbBr3)6 crystallizes in the trigonal P-31c space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to twelve Br1- atoms. There are six shorter (4.09 Å) and six longer (4.23 Å) Cs–Br bond lengths. La3+ is bonded to six equivalent Br1- atoms to form LaBr6 octahedra that share corners with six equivalent NbBr5 square pyramids. All La–Br bond lengths are 2.98 Å. Nb+2.33+ is bonded to five Br1- atoms to form distorted NbBr5 square pyramids that share a cornercorner with one LaBr6 octahedra and corners with four equivalent NbBr5 square pyramids. The corner-sharing octahedral tilt angles are 46°. There are a spread of Nb–Br bond distances ranging from 2.61–2.95 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Nb+2.33+ atoms. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to one Cs1+, one La3+, and one Nb+2.33+ atom. In the third Br1- site, Br1- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Nb+2.33+ atoms.
DOI: 10.17188/1719447
title: Materials Data on Ce2CdSb4 by Materials Project

description: Ce2CdSb4 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Ce3+ is bonded in a 8-coordinate geometry to eight Sb2- atoms. There are four shorter (3.25 Å) and four longer (3.32 Å) Ce–Sb bond lengths. Cd2+ is bonded to four equivalent Sb2- atoms to form corner-sharing CdSb4 tetrahedra. All Cd–Sb bond lengths are 2.92 Å. There are two inequivalent Sb2- sites. In the first Sb2- site, Sb2- is bonded to four equivalent Ce3+ and two equivalent Cd2+ atoms to form a mixture of distorted corner, edge, and face-sharing SbCe4Cd2 pentagonal pyramids. In the second Sb2- site, Sb2- is bonded in a 8-coordinate geometry to four equivalent Ce3+ and four equivalent Sb2- atoms. All Sb–Sb bond lengths are 3.11 Å.
DOI: 10.17188/1719448
title: Materials Data on SnH5CI3N2 by Materials Project

description: CN2H5SnI3 is Pb (Zr_0.50 Ti_0.48) O_3 structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional and consists of two iminomethanaminium molecules and one SnI3 framework. In the SnI3 framework, Sn2+ is bonded to six I1- atoms to form corner-sharing SnI6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Sn–I bond distances ranging from 3.09–3.28 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a linear geometry to two equivalent Sn2+ atoms. In the second I1- site, I1- is bonded in a linear geometry to two equivalent Sn2+ atoms.
DOI: 10.17188/1719449
title: Materials Data on Eu2N by Materials Project

description: Eu2N is trigonal omega-like structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Eu is bonded in a distorted T-shaped geometry to three equivalent N atoms. All Eu–N bond lengths are 2.54 Å. N is bonded to six equivalent Eu atoms to form edge-sharing NEu6 octahedra.
DOI: 10.17188/1719451
title: Materials Data on DyMn6GaGe5 by Materials Project

description: DyMn6Ge5Ga crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Dy is bonded to eight Ge atoms to form distorted edge-sharing DyGe8 hexagonal bipyramids. There are two shorter (2.82 Å) and six longer (2.99 Å) Dy–Ge bond lengths. Mn is bonded in a 12-coordinate geometry to one Ga and five Ge atoms. The Mn–Ga bond length is 2.56 Å. There are a spread of Mn–Ge bond distances ranging from 2.52–2.70 Å. Ga is bonded in a 9-coordinate geometry to six equivalent Mn atoms. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to three equivalent Dy and six equivalent Mn atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to three equivalent Dy and six equivalent Mn atoms. In the third Ge site, Ge is bonded in a 8-coordinate geometry to one Dy, six equivalent Mn, and one Ge atom. The Ge–Ge bond length is 2.58 Å. In the fourth Ge site, Ge is bonded in a 9-coordinate geometry to six equivalent Mn atoms.