cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1749169
title: Materials Data on LiSNO4 by Materials Project

description: (LiSO4)2N2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of eight ammonia molecules and one LiSO4 framework. In the LiSO4 framework, there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four SO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–1.99 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four SO4 tetrahedra. There is one shorter (1.97 Å) and three longer (1.98 Å) Li–O bond length. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four LiO4 tetrahedra. There is three shorter (1.48 Å) and one longer (1.49 Å) S–O bond length. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four LiO4 tetrahedra. There is two shorter (1.48 Å) and two longer (1.49 Å) S–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one S6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one S6+ atom. In the third O2- site, O2- is bonded in a linear geometry to one Li1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one S6+ atom.
DOI: 10.17188/1749170
title: Materials Data on Cs2HgAsBr6 by Materials Project

description: Cs2HgAsBr6 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 Br1- atoms to form CsBr12 cuboctahedra that share corners with twelve equivalent CsBr12 cuboctahedra, faces with six equivalent CsBr12 cuboctahedra, faces with four equivalent HgBr6 octahedra, and faces with four equivalent AsBr6 octahedra. All Cs–Br bond lengths are 4.01 Å. Hg2+ is bonded to six equivalent Br1- atoms to form HgBr6 octahedra that share corners with six equivalent AsBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Hg–Br bond lengths are 2.97 Å. As2+ is bonded to six equivalent Br1- atoms to form AsBr6 octahedra that share corners with six equivalent HgBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All As–Br bond lengths are 2.69 Å. Br1- is bonded to four equivalent Cs1+, one Hg2+, and one As2+ atom to form a mixture of distorted face, edge, and corner-sharing BrCs4HgAs octahedra. The corner-sharing octahedra tilt angles range from 0–60°.
DOI: 10.17188/1749171
title: Materials Data on Li4Co3Ni3(WO8)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: 10.17188/1749172
title: Materials Data on Li3Mn3(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: 10.17188/1749173
title: Materials Data on TiTeRu by Materials Project

description: TiRuTe is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ti is bonded to four equivalent Ru and six equivalent Te atoms to form a mixture of distorted corner and face-sharing TiTe6Ru4 tetrahedra. All Ti–Ru bond lengths are 2.66 Å. All Ti–Te bond lengths are 3.07 Å. Ru is bonded in a body-centered cubic geometry to four equivalent Ti and four equivalent Te atoms. All Ru–Te bond lengths are 2.66 Å. Te is bonded in a 10-coordinate geometry to six equivalent Ti and four equivalent Ru atoms.
DOI: 10.17188/1749175
title: Materials Data on Na2MnO2 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: 10.17188/1749177
title: Materials Data on Dy(PO)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: 10.17188/1749178
title: Materials Data on Li6Cr5CuO12 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: 10.17188/1749179
title: Materials Data on NiH4SeO5 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: 10.17188/1749180
title: Materials Data on La5Ir2 by Materials Project

description: La5Ir2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent La sites. In the first La site, La is bonded in a distorted bent 150 degrees geometry to three equivalent Ir atoms. There are a spread of La–Ir bond distances ranging from 2.82–3.73 Å. In the second La site, La is bonded to four equivalent Ir atoms to form distorted edge-sharing LaIr4 tetrahedra. There are two shorter (3.05 Å) and two longer (3.07 Å) La–Ir bond lengths. In the third La site, La is bonded in a 3-coordinate geometry to three equivalent Ir atoms. There are a spread of La–Ir bond distances ranging from 2.92–3.33 Å. Ir is bonded in a 7-coordinate geometry to eight La atoms.
DOI: 10.17188/1749181
title: Materials Data on Eu2CuRh by Materials Project

description: Eu2RhCu is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Eu is bonded in a body-centered cubic geometry to four equivalent Rh and four equivalent Cu atoms. All Eu–Rh bond lengths are 3.09 Å. All Eu–Cu bond lengths are 3.09 Å. Rh is bonded in a body-centered cubic geometry to eight equivalent Eu atoms. Cu is bonded in a body-centered cubic geometry to eight equivalent Eu atoms.
DOI: 10.17188/1749182
title: Materials Data on HoIO9 by Materials Project

description: HoO9I crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one HoO9I sheet oriented in the (1, 0, 0) direction. Ho is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ho–O bond distances ranging from 2.19–2.45 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a water-like geometry to one Ho and one I atom. The O–I bond length is 1.86 Å. In the second O site, O is bonded in a bent 120 degrees geometry to one O and one I atom. The O–O bond length is 1.27 Å. The O–I bond length is 2.27 Å. In the third O site, O is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ho and one I atom. The O–I bond length is 1.95 Å. In the fourth O site, O is bonded in a single-bond geometry to one Ho atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one O and one I atom. The O–O bond length is 1.27 Å. The O–I bond length is 2.27 Å. In the sixth O site, O is bonded in a water-like geometry to one Ho and one I atom. The O–I bond length is 1.86 Å. In the seventh O site, O is bonded in a single-bond geometry to one O atom. In the eighth O site, O is bonded in a single-bond geometry to one O atom. In the ninth O site, O is bonded in a water-like geometry to one Ho and one I atom. The O–I bond length is 1.86 Å. I is bonded in an octahedral geometry to six O atoms.
DOI: 10.17188/1749183
title: Materials Data on Mg(BrN3)2 by Materials Project

description: MgN6(Br)2 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight hydrobromic acid molecules and one MgN6 framework. In the MgN6 framework, Mg2+ is bonded in an octahedral geometry to six equivalent N2- atoms. All Mg–N bond lengths are 2.81 Å. N2- is bonded in a 5-coordinate geometry to one Mg2+ and four equivalent N2- atoms. All N–N bond lengths are 1.71 Å.
DOI: 10.17188/1749184
title: Materials Data on K3NdI6 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: 10.17188/1749185
title: Materials Data on Mg2Zn by Materials Project

description: Mg2Zn crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to six equivalent Mg and four equivalent Zn atoms to form distorted MgMg6Zn4 cuboctahedra that share corners with sixteen MgMg10Zn2 cuboctahedra, edges with nine MgMg6Zn4 cuboctahedra, and faces with twelve MgMg6Zn4 cuboctahedra. There are four shorter (3.08 Å) and two longer (3.23 Å) Mg–Mg bond lengths. There are two shorter (2.88 Å) and two longer (2.93 Å) Mg–Zn bond lengths. In the second Mg site, Mg is bonded to ten Mg and two equivalent Zn atoms to form a mixture of distorted edge, corner, and face-sharing MgMg10Zn2 cuboctahedra. All Mg–Mg bond lengths are 3.11 Å. Both Mg–Zn bond lengths are 2.95 Å. Zn is bonded in a 6-coordinate geometry to six Mg atoms.
DOI: 10.17188/1749186
title: Materials Data on Mn(Ni9O10)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: 10.17188/1749188
title: Materials Data on Te5Pd21 by Materials Project

description: Pd21Te5 crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are five inequivalent Pd sites. In the first Pd site, Pd is bonded in a 2-coordinate geometry to eight Pd and three Te atoms. There are a spread of Pd–Pd bond distances ranging from 2.70–3.14 Å. There are two shorter (2.71 Å) and one longer (3.15 Å) Pd–Te bond lengths. In the second Pd site, Pd is bonded in a 4-coordinate geometry to ten Pd atoms. There are four shorter (2.71 Å) and six longer (3.11 Å) Pd–Pd bond lengths. In the third Pd site, Pd is bonded in a 1-coordinate geometry to six Pd and four Te atoms. All Pd–Pd bond lengths are 2.77 Å. There are one shorter (2.62 Å) and three longer (3.20 Å) Pd–Te bond lengths. In the fourth Pd site, Pd is bonded in a 10-coordinate geometry to seven Pd and three equivalent Te atoms. All Pd–Pd bond lengths are 2.70 Å. All Pd–Te bond lengths are 3.15 Å. In the fifth Pd site, Pd is bonded in a 11-coordinate geometry to nine Pd and two equivalent Te atoms. Both Pd–Te bond lengths are 2.74 Å. There are two inequivalent Te sites. In the first Te site, Te is bonded to ten Pd atoms to form distorted edge-sharing TePd10 tetrahedra. In the second Te site, Te is bonded to twelve Pd atoms to form distorted TePd12 cuboctahedra that share edges with three equivalent TePd10 tetrahedra and faces with six equivalent TePd12 cuboctahedra.
DOI: 10.17188/1749189
title: Materials Data on La5Ge3O by Materials Project

description: La5Ge3O crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 7-coordinate geometry to five equivalent Ge and two equivalent O atoms. There are a spread of La–Ge bond distances ranging from 3.11–3.64 Å. Both La–O bond lengths are 2.65 Å. In the second La site, La is bonded in a 6-coordinate geometry to six equivalent Ge atoms. All La–Ge bond lengths are 3.24 Å. Ge is bonded in a 9-coordinate geometry to nine La atoms. O is bonded to six equivalent La atoms to form face-sharing OLa6 octahedra.
DOI: 10.17188/1749190
title: Materials Data on TiMoN3 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: 10.17188/1749191
title: Materials Data on Li4V3P8O29 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: 10.17188/1749192
title: Materials Data on Mg3Si2 by Materials Project

description: Mg3Si2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 5-coordinate geometry to five equivalent Si atoms. There are a spread of Mg–Si bond distances ranging from 2.72–2.91 Å. In the second Mg site, Mg is bonded in a 6-coordinate geometry to six equivalent Si atoms. There are a spread of Mg–Si bond distances ranging from 2.80–3.03 Å. Si is bonded in a 9-coordinate geometry to eight Mg and one Si atom. The Si–Si bond length is 2.44 Å.
DOI: 10.17188/1749193
title: Materials Data on Ca3Mg by Materials Project

description: MgCa3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ca is bonded to eight equivalent Ca and four equivalent Mg atoms to form distorted CaCa8Mg4 cuboctahedra that share corners with four equivalent MgCa12 cuboctahedra, corners with fourteen equivalent CaCa8Mg4 cuboctahedra, edges with six equivalent MgCa12 cuboctahedra, edges with twelve equivalent CaCa8Mg4 cuboctahedra, faces with four equivalent MgCa12 cuboctahedra, and faces with sixteen equivalent CaCa8Mg4 cuboctahedra. There are a spread of Ca–Ca bond distances ranging from 3.64–3.79 Å. There are two shorter (3.67 Å) and two longer (3.72 Å) Ca–Mg bond lengths. Mg is bonded to twelve equivalent Ca atoms to form MgCa12 cuboctahedra that share corners with six equivalent MgCa12 cuboctahedra, corners with twelve equivalent CaCa8Mg4 cuboctahedra, edges with eighteen equivalent CaCa8Mg4 cuboctahedra, faces with eight equivalent MgCa12 cuboctahedra, and faces with twelve equivalent CaCa8Mg4 cuboctahedra.
DOI: 10.17188/1749195
title: Materials Data on ZnCu2SnS4 by Materials Project

description: Cu2ZnSnS4 is Stannite-like structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with four equivalent CuS4 tetrahedra, corners with four equivalent ZnS4 tetrahedra, and corners with four equivalent SnS4 tetrahedra. There are three shorter (2.32 Å) and one longer (2.34 Å) Cu–S bond lengths. Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with four equivalent SnS4 tetrahedra and corners with eight equivalent CuS4 tetrahedra. There are a spread of Zn–S bond distances ranging from 2.36–2.39 Å. Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share corners with four equivalent ZnS4 tetrahedra and corners with eight equivalent CuS4 tetrahedra. There are three shorter (2.47 Å) and one longer (2.48 Å) Sn–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Cu1+, one Zn2+, and one Sn4+ atom to form corner-sharing SZnCu2Sn tetrahedra. In the second S2- site, S2- is bonded to two equivalent Cu1+, one Zn2+, and one Sn4+ atom to form corner-sharing SZnCu2Sn tetrahedra. In the third S2- site, S2- is bonded to two equivalent Cu1+, one Zn2+, and one Sn4+ atom to form corner-sharing SZnCu2Sn tetrahedra.
DOI: 10.17188/1749196
title: Materials Data on K2Te2Pd by Materials Project

description: K2PdTe2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six equivalent Te2- atoms. There are two shorter (3.59 Å) and four longer (3.68 Å) K–Te bond lengths. Pd2+ is bonded in a square co-planar geometry to four equivalent Te2- atoms. All Pd–Te bond lengths are 2.69 Å. Te2- is bonded in a 8-coordinate geometry to six equivalent K1+ and two equivalent Pd2+ atoms.
DOI: 10.17188/1749197
title: Materials Data on CuPb2(ClO2)2 by Materials Project

description: CuPb2(O2Cl)2 crystallizes in the tetragonal P4mm space group. The structure is two-dimensional and consists of one CuPb2(O2Cl)2 sheet oriented in the (0, 0, 1) direction. Cu2+ is bonded in a 4-coordinate geometry to four equivalent O2- and one Cl1- atom. All Cu–O bond lengths are 1.84 Å. The Cu–Cl bond length is 2.67 Å. Pb4+ is bonded in a 4-coordinate geometry to four equivalent O2- and two equivalent Cl1- atoms. All Pb–O bond lengths are 2.27 Å. Both Pb–Cl bond lengths are 3.14 Å. O2- is bonded in a 3-coordinate geometry to one Cu2+ and two equivalent Pb4+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Cu2+ atom. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four equivalent Pb4+ atoms.
DOI: 10.17188/1749198
title: Materials Data on Nd(Fe5Si)2 by Materials Project

description: NdFe10Si2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Nd is bonded in a 12-coordinate geometry to sixteen Fe and four equivalent Si atoms. There are a spread of Nd–Fe bond distances ranging from 2.98–3.20 Å. All Nd–Si bond lengths are 3.13 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a 10-coordinate geometry to one Nd, eleven Fe, and two equivalent Si atoms. There are a spread of Fe–Fe bond distances ranging from 2.33–2.90 Å. Both Fe–Si bond lengths are 2.57 Å. In the second Fe site, Fe is bonded in a 10-coordinate geometry to one Nd, eleven Fe, and two equivalent Si atoms. There are a spread of Fe–Fe bond distances ranging from 2.41–2.64 Å. Both Fe–Si bond lengths are 2.49 Å. In the third Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Nd, eight Fe, and two equivalent Si atoms. All Fe–Fe bond lengths are 2.44 Å. Both Fe–Si bond lengths are 2.73 Å. In the fourth Fe site, Fe is bonded to two equivalent Nd, eight Fe, and two equivalent Si atoms to form distorted FeNd2Fe8Si2 cuboctahedra that share corners with four equivalent SiNd2Fe10 cuboctahedra, corners with ten equivalent FeNd2Fe8Si2 cuboctahedra, edges with two equivalent SiNd2Fe10 cuboctahedra, edges with four equivalent FeNd2Fe8Si2 cuboctahedra, faces with four equivalent SiNd2Fe10 cuboctahedra, and faces with six equivalent FeNd2Fe8Si2 cuboctahedra. Both Fe–Fe bond lengths are 2.36 Å. Both Fe–Si bond lengths are 2.41 Å. Si is bonded to two equivalent Nd and ten Fe atoms to form SiNd2Fe10 cuboctahedra that share corners with six equivalent SiNd2Fe10 cuboctahedra, corners with eight equivalent FeNd2Fe8Si2 cuboctahedra, edges with three equivalent SiNd2Fe10 cuboctahedra, edges with four equivalent FeNd2Fe8Si2 cuboctahedra, a faceface with one SiNd2Fe10 cuboctahedra, and faces with eight equivalent FeNd2Fe8Si2 cuboctahedra.
DOI: 10.17188/1749199
title: Materials Data on La3Hf by Materials Project

description: La3Hf is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. La is bonded to eight equivalent La and four equivalent Hf atoms to form distorted LaLa8Hf4 cuboctahedra that share corners with four equivalent HfLa12 cuboctahedra, corners with fourteen equivalent LaLa8Hf4 cuboctahedra, edges with six equivalent HfLa12 cuboctahedra, edges with twelve equivalent LaLa8Hf4 cuboctahedra, faces with four equivalent HfLa12 cuboctahedra, and faces with sixteen equivalent LaLa8Hf4 cuboctahedra. There are a spread of La–La bond distances ranging from 3.44–3.75 Å. There are two shorter (3.53 Å) and two longer (3.59 Å) La–Hf bond lengths. Hf is bonded to twelve equivalent La atoms to form HfLa12 cuboctahedra that share corners with six equivalent HfLa12 cuboctahedra, corners with twelve equivalent LaLa8Hf4 cuboctahedra, edges with eighteen equivalent LaLa8Hf4 cuboctahedra, faces with eight equivalent HfLa12 cuboctahedra, and faces with twelve equivalent LaLa8Hf4 cuboctahedra.
DOI: 10.17188/1749200
title: Materials Data on CeSe2 by Materials Project

description: CeSe2 crystallizes in the cubic P23 space group. The structure is three-dimensional. Ce4+ is bonded to four Se2- atoms to form corner-sharing CeSe4 tetrahedra. There are one shorter (2.72 Å) and three longer (2.73 Å) Ce–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a bent 120 degrees geometry to two equivalent Ce4+ atoms. In the second Se2- site, Se2- is bonded in a bent 120 degrees geometry to two equivalent Ce4+ atoms. In the third Se2- site, Se2- is bonded in a linear geometry to two equivalent Ce4+ atoms.
DOI: 10.17188/1749201
title: Materials Data on CsLaW2 by Materials Project

description: CsLaW2 is Heusler structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Cs is bonded in a body-centered cubic geometry to eight equivalent W atoms. All Cs–W bond lengths are 3.20 Å. La is bonded in a body-centered cubic geometry to eight equivalent W atoms. All La–W bond lengths are 3.20 Å. W is bonded in a body-centered cubic geometry to four equivalent Cs and four equivalent La atoms.
DOI: 10.17188/1749203
title: Materials Data on NaErF4 by Materials Project

description: NaErF4 is Fluorite-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Na1+ is bonded in a body-centered cubic geometry to eight equivalent F1- atoms. All Na–F bond lengths are 2.40 Å. Er3+ is bonded in a body-centered cubic geometry to eight equivalent F1- atoms. All Er–F bond lengths are 2.27 Å. F1- is bonded to two equivalent Na1+ and two equivalent Er3+ atoms to form a mixture of edge and corner-sharing FNa2Er2 tetrahedra.
DOI: 10.17188/1749205
title: Materials Data on Zn2Fe7O12 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: 10.17188/1749207
title: Materials Data on MgNb2 by Materials Project

description: MgNb2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Mg is bonded in a 12-coordinate geometry to four equivalent Mg and eight equivalent Nb atoms. All Mg–Mg bond lengths are 2.86 Å. There are a spread of Mg–Nb bond distances ranging from 3.06–3.41 Å. Nb is bonded in a 8-coordinate geometry to four equivalent Mg and six equivalent Nb atoms. There are two shorter (2.85 Å) and four longer (2.86 Å) Nb–Nb bond lengths.