cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1753342
title: Materials Data on Ba2AgBi by Materials Project

description: Ba2AgBi is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ba is bonded in a body-centered cubic geometry to four equivalent Ag and four equivalent Bi atoms. All Ba–Ag bond lengths are 3.68 Å. All Ba–Bi bond lengths are 3.68 Å. Ag is bonded in a body-centered cubic geometry to eight equivalent Ba atoms. Bi is bonded in a body-centered cubic geometry to eight equivalent Ba atoms.
DOI: 10.17188/1753343
title: Materials Data on Tb2MgS4 by Materials Project

description: MgTb2S4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg2+ is bonded to five S2- atoms to form MgS5 square pyramids that share corners with four TbS6 octahedra, edges with four TbS6 octahedra, and edges with four equivalent MgS5 square pyramids. The corner-sharing octahedra tilt angles range from 4–5°. There are a spread of Mg–S bond distances ranging from 2.54–2.65 Å. There are two inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded to six S2- atoms to form TbS6 octahedra that share corners with three equivalent TbS6 octahedra, corners with two equivalent MgS5 square pyramids, edges with six TbS6 octahedra, and an edgeedge with one MgS5 square pyramid. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Tb–S bond distances ranging from 2.70–2.84 Å. In the second Tb3+ site, Tb3+ is bonded to six S2- atoms to form TbS6 octahedra that share corners with three equivalent TbS6 octahedra, corners with two equivalent MgS5 square pyramids, edges with four TbS6 octahedra, and edges with three equivalent MgS5 square pyramids. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Tb–S bond distances ranging from 2.65–2.85 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Mg2+ and two equivalent Tb3+ atoms to form a mixture of edge and corner-sharing STb2Mg3 square pyramids. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Tb3+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to three Tb3+ atoms. In the fourth S2- site, S2- is bonded to two equivalent Mg2+ and three Tb3+ atoms to form STb3Mg2 square pyramids that share corners with two equivalent STb2Mg3 square pyramids and edges with five STb3Mg2 square pyramids.
DOI: 10.17188/1753344
title: Materials Data on SiW12C16(NO10)4 by Materials Project

description: (W3C3NO10)4Si(C)4 is Krennerite-derived structured and crystallizes in the tetragonal I-4 space group. The structure is zero-dimensional and consists of eight methane molecules, two silicon molecules, and two W3C3NO10 clusters. In each W3C3NO10 cluster, there are three inequivalent W6+ sites. In the first W6+ site, W6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of W–O bond distances ranging from 1.74–2.33 Å. In the second W6+ site, W6+ is bonded in a distorted tetrahedral geometry to four O2- atoms. There are a spread of W–O bond distances ranging from 1.74–1.92 Å. In the third W6+ site, W6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of W–O bond distances ranging from 1.74–2.31 Å. There are three inequivalent C1+ sites. In the first C1+ site, C1+ is bonded in a bent 120 degrees geometry to one N3- and one O2- atom. The C–N bond length is 1.30 Å. The C–O bond length is 1.33 Å. In the second C1+ site, C1+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.33 Å. In the third C1+ site, C1+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.26 Å. N3- is bonded in a distorted bent 120 degrees geometry to two C1+ atoms. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one W6+ and one C1+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three W6+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one W6+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one W6+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one W6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two W6+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two W6+ atoms. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one W6+ and one C1+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two W6+ atoms. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to two W6+ atoms.
DOI: 10.17188/1753345
title: Materials Data on Nd9(Ni13P6)2 by Materials Project

description: Nd9(Ni13P6)2 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are three inequivalent Nd sites. In the first Nd site, Nd is bonded in a 4-coordinate geometry to twelve Ni and four equivalent P atoms. There are a spread of Nd–Ni bond distances ranging from 2.91–3.18 Å. All Nd–P bond lengths are 3.11 Å. In the second Nd site, Nd is bonded in a 10-coordinate geometry to ten Ni and four equivalent P atoms. There are a spread of Nd–Ni bond distances ranging from 3.01–3.13 Å. All Nd–P bond lengths are 2.99 Å. In the third Nd site, Nd is bonded in a 8-coordinate geometry to ten Ni and six P atoms. There are a spread of Nd–Ni bond distances ranging from 2.98–3.11 Å. There are two shorter (2.95 Å) and four longer (2.99 Å) Nd–P bond lengths. There are eight inequivalent Ni sites. In the first Ni site, Ni is bonded in a 3-coordinate geometry to six equivalent Nd and three equivalent P atoms. All Ni–P bond lengths are 2.30 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to six equivalent Nd and three equivalent Ni atoms. All Ni–Ni bond lengths are 2.43 Å. In the third Ni site, Ni is bonded to four Nd and four P atoms to form a mixture of distorted edge, face, and corner-sharing NiNd4P4 tetrahedra. There are two shorter (2.30 Å) and two longer (2.34 Å) Ni–P bond lengths. In the fourth Ni site, Ni is bonded in a distorted single-bond geometry to two equivalent Nd, four equivalent Ni, and one P atom. All Ni–Ni bond lengths are 2.48 Å. The Ni–P bond length is 2.14 Å. In the fifth Ni site, Ni is bonded in a 10-coordinate geometry to two equivalent Nd and eight Ni atoms. There are two shorter (2.39 Å) and two longer (2.51 Å) Ni–Ni bond lengths. In the sixth Ni site, Ni is bonded in a 2-coordinate geometry to six Nd, one Ni, and two equivalent P atoms. Both Ni–P bond lengths are 2.26 Å. In the seventh Ni site, Ni is bonded to four Nd and four P atoms to form a mixture of distorted edge, face, and corner-sharing NiNd4P4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.30–2.35 Å. In the eighth Ni site, Ni is bonded in a 3-coordinate geometry to three Nd, one Ni, and three P atoms. There are one shorter (2.24 Å) and two longer (2.36 Å) Ni–P bond lengths. There are three inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to two equivalent Nd and seven Ni atoms. In the second P site, P is bonded in a 9-coordinate geometry to four Nd and five Ni atoms. In the third P site, P is bonded in a 9-coordinate geometry to four equivalent Nd and five Ni atoms.
DOI: 10.17188/1753346
title: Materials Data on K2RbGaI6 by Materials Project

description: (K)2RbGaI6 is High-temperature superconductor-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight kalium molecules and one RbGaI6 framework. In the RbGaI6 framework, Rb1+ is bonded to six equivalent I1- atoms to form RbI6 octahedra that share corners with six equivalent GaI6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Rb–I bond lengths are 3.46 Å. Ga3+ is bonded to six equivalent I1- atoms to form GaI6 octahedra that share corners with six equivalent RbI6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ga–I bond lengths are 2.81 Å. I1- is bonded in a linear geometry to one Rb1+ and one Ga3+ atom.
DOI: 10.17188/1753347
title: Materials Data on MgSi2WO6 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: 10.17188/1753348
title: Materials Data on FeCo3S8 by Materials Project

description: FeCo3S8 is Pyrite-derived structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Fe2+ is bonded to six equivalent S1- atoms to form FeS6 octahedra that share corners with twelve equivalent CoS6 octahedra. The corner-sharing octahedral tilt angles are 64°. All Fe–S bond lengths are 2.27 Å. Co2+ is bonded to six S1- atoms to form CoS6 octahedra that share corners with four equivalent FeS6 octahedra, corners with eight equivalent CoS6 octahedra, and corners with two equivalent SCo3S tetrahedra. The corner-sharing octahedra tilt angles range from 64–66°. There are two shorter (2.30 Å) and four longer (2.31 Å) Co–S bond lengths. There are two inequivalent S1- sites. In the first S1- site, S1- is bonded in a 4-coordinate geometry to one Fe2+, two equivalent Co2+, and one S1- atom. The S–S bond length is 2.17 Å. In the second S1- site, S1- is bonded to three equivalent Co2+ and one S1- atom to form distorted SCo3S tetrahedra that share corners with three equivalent CoS6 octahedra and corners with three equivalent SCo3S tetrahedra. The corner-sharing octahedral tilt angles are 77°. The S–S bond length is 2.11 Å.
DOI: 10.17188/1753349
title: Materials Data on La(Mo3S4)2 by Materials Project

description: LaMo6S8 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. La3+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are two shorter (2.83 Å) and six longer (3.06 Å) La–S bond lengths. Mo+2.17+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.41–2.62 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to one La3+ and three equivalent Mo+2.17+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to one La3+ and four equivalent Mo+2.17+ atoms.
DOI: 10.17188/1753351
title: Materials Data on Nd(Ga2Fe)4 by Materials Project

description: Nd(FeGa2)4 is Hexagonal Laves-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Nd is bonded in a 12-coordinate geometry to eight equivalent Fe and twelve Ga atoms. All Nd–Fe bond lengths are 3.36 Å. There are four shorter (2.99 Å) and eight longer (3.21 Å) Nd–Ga bond lengths. Fe is bonded to two equivalent Nd, two equivalent Fe, and eight Ga atoms to form distorted FeNd2Ga8Fe2 cuboctahedra that share corners with eight equivalent GaNd2Ga6Fe4 cuboctahedra, corners with ten equivalent FeNd2Ga8Fe2 cuboctahedra, edges with four equivalent FeNd2Ga8Fe2 cuboctahedra, edges with four equivalent GaNd2Ga6Fe4 cuboctahedra, faces with six equivalent FeNd2Ga8Fe2 cuboctahedra, and faces with eight equivalent GaNd2Ga6Fe4 cuboctahedra. Both Fe–Fe bond lengths are 2.54 Å. There are four shorter (2.55 Å) and four longer (2.66 Å) Fe–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to one Nd, four equivalent Fe, and five Ga atoms. There are two shorter (2.74 Å) and three longer (2.80 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded to two equivalent Nd, four equivalent Fe, and six Ga atoms to form distorted GaNd2Ga6Fe4 cuboctahedra that share corners with eight equivalent FeNd2Ga8Fe2 cuboctahedra, corners with ten equivalent GaNd2Ga6Fe4 cuboctahedra, edges with three equivalent GaNd2Ga6Fe4 cuboctahedra, edges with four equivalent FeNd2Ga8Fe2 cuboctahedra, faces with seven equivalent GaNd2Ga6Fe4 cuboctahedra, and faces with eight equivalent FeNd2Ga8Fe2 cuboctahedra. Both Ga–Ga bond lengths are 2.78 Å.
DOI: 10.17188/1753352
title: Materials Data on ReHCSN2Cl3O by Materials Project

description: ReHOCl3CN2S crystallizes in the orthorhombic Pca2_1 space group. The structure is zero-dimensional and consists of four CN2S clusters and four ReHOCl3 clusters. In each CN2S cluster, C4+ is bonded in a 1-coordinate geometry to two N+2.50- and one S2- atom. Both C–N bond lengths are 1.40 Å. The C–S bond length is 1.60 Å. There are two inequivalent N+2.50- sites. In the first N+2.50- site, N+2.50- is bonded in a 1-coordinate geometry to one C4+ and one N+2.50- atom. The N–N bond length is 1.29 Å. In the second N+2.50- site, N+2.50- is bonded in a 1-coordinate geometry to one C4+ and one N+2.50- atom. S2- is bonded in a distorted single-bond geometry to one C4+ atom. In each ReHOCl3 cluster, Re7+ is bonded in a 5-coordinate geometry to one H1+, one O2-, and three Cl1- atoms. The Re–H bond length is 1.71 Å. The Re–O bond length is 1.73 Å. There are one shorter (2.26 Å) and two longer (2.31 Å) Re–Cl bond lengths. H1+ is bonded in a single-bond geometry to one Re7+ atom. O2- is bonded in a single-bond geometry to one Re7+ atom. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Re7+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Re7+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Re7+ atom.
DOI: 10.17188/1753353
title: Materials Data on Rb2ScAgCl6 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: 10.17188/1753354
title: Materials Data on Na2PrO3 by Materials Project

description: Na2PrO3 is Caswellsilverite-like structured and crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two equivalent PrO6 octahedra, corners with four equivalent NaO6 octahedra, edges with five equivalent PrO6 octahedra, and edges with seven equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are a spread of Na–O bond distances ranging from 2.40–2.60 Å. Pr4+ is bonded to six O2- atoms to form PrO6 octahedra that share corners with two equivalent PrO6 octahedra, corners with four equivalent NaO6 octahedra, edges with two equivalent PrO6 octahedra, and edges with ten equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are two shorter (2.39 Å) and four longer (2.40 Å) Pr–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Na1+ and two equivalent Pr4+ atoms to form a mixture of edge and corner-sharing ONa4Pr2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second O2- site, O2- is bonded to four equivalent Na1+ and two equivalent Pr4+ atoms to form a mixture of edge and corner-sharing ONa4Pr2 octahedra. The corner-sharing octahedra tilt angles range from 0–11°.
DOI: 10.17188/1753356
title: Materials Data on MnCO3 by Materials Project

description: MnCO3 is Calcite-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Mn2+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 63°. There are a spread of Mn–O bond distances ranging from 2.19–2.26 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.30 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mn2+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mn2+ and one C4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mn2+ and one C4+ atom.
DOI: 10.17188/1753357
title: Materials Data on Rb3BN2 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: 10.17188/1753358
title: Materials Data on Cs2V4O9 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: 10.17188/1753359
title: Materials Data on Zr2TcAu by Materials Project

description: Zr2TcAu crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Zr2TcAu ribbons oriented in the (1, 0, 0) direction. Zr2+ is bonded in a linear geometry to one Tc3- and one Au1- atom. The Zr–Tc bond length is 2.27 Å. The Zr–Au bond length is 2.78 Å. Tc3- is bonded in a linear geometry to two equivalent Zr2+ atoms. Au1- is bonded in a linear geometry to two equivalent Zr2+ atoms.
DOI: 10.17188/1753360
title: Materials Data on Er6MnSb2 by Materials Project

description: Er6MnSb2 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded to two equivalent Mn and two equivalent Sb atoms to form a mixture of distorted corner and edge-sharing ErMn2Sb2 tetrahedra. Both Er–Mn bond lengths are 2.84 Å. Both Er–Sb bond lengths are 3.17 Å. In the second Er site, Er is bonded in a 5-coordinate geometry to one Mn and four equivalent Sb atoms. The Er–Mn bond length is 3.22 Å. All Er–Sb bond lengths are 3.25 Å. Mn is bonded in a 9-coordinate geometry to nine Er atoms. Sb is bonded in a 9-coordinate geometry to nine Er atoms.
DOI: 10.17188/1753361
title: Materials Data on Mg2Cu2CO11 by Materials Project

description: Mg2Cu2CO11 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Mg is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mg–O bond distances ranging from 2.01–2.28 Å. Cu is bonded to five O atoms to form edge-sharing CuO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.84–2.04 Å. C is bonded in a trigonal planar geometry to three O atoms. All C–O bond lengths are 1.28 Å. There are six inequivalent O sites. In the first O site, O is bonded in a trigonal non-coplanar geometry to two equivalent Mg and one Cu atom. In the second O site, O is bonded in an L-shaped geometry to one Mg and one Cu atom. In the third O site, O is bonded in a single-bond geometry to one C atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Mg and one C atom. In the fifth O site, O is bonded in a 4-coordinate geometry to two equivalent Mg, one Cu, and one O atom. The O–O bond length is 1.46 Å. In the sixth O site, O is bonded in a water-like geometry to two equivalent Cu atoms.
DOI: 10.17188/1753362
title: Materials Data on CsYMnSe3 by Materials Project

description: CsYMnSe3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.71–3.98 Å. Y3+ is bonded to six Se2- atoms to form YSe6 octahedra that share corners with two equivalent YSe6 octahedra, edges with two equivalent YSe6 octahedra, and edges with four equivalent MnSe4 tetrahedra. The corner-sharing octahedral tilt angles are 35°. All Y–Se bond lengths are 2.91 Å. Mn2+ is bonded to four Se2- atoms to form MnSe4 tetrahedra that share corners with two equivalent MnSe4 tetrahedra and edges with four equivalent YSe6 octahedra. There are two shorter (2.49 Å) and two longer (2.59 Å) Mn–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to three equivalent Cs1+, two equivalent Y3+, and one Mn2+ atom. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to two equivalent Cs1+, two equivalent Y3+, and two equivalent Mn2+ atoms.
DOI: 10.17188/1753363
title: Materials Data on Cs3LaI6 by Materials Project

description: Cs3LaI6 crystallizes in the tetragonal P4_2/m space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a body-centered cubic geometry to eight equivalent I1- atoms. There are four shorter (4.02 Å) and four longer (4.03 Å) Cs–I bond lengths. In the second Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten I1- atoms. There are a spread of Cs–I bond distances ranging from 3.92–4.55 Å. La3+ is bonded in an octahedral geometry to six I1- atoms. There are two shorter (3.17 Å) and four longer (3.19 Å) La–I bond lengths. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 1-coordinate geometry to five Cs1+ and one La3+ atom. In the second I1- site, I1- is bonded in a 3-coordinate geometry to four equivalent Cs1+ and one La3+ atom.
DOI: 10.17188/1753365
title: Materials Data on Ba2UFeO6 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: 10.17188/1753366
title: Materials Data on Zr6Al16Ir7 by Materials Project

description: Zr6Ir7Al16 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Zr is bonded in a 4-coordinate geometry to four equivalent Ir and eight Al atoms. All Zr–Ir bond lengths are 3.18 Å. There are four shorter (2.85 Å) and four longer (3.15 Å) Zr–Al bond lengths. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded to four equivalent Zr and eight Al atoms to form distorted IrZr4Al8 cuboctahedra that share corners with four equivalent IrZr4Al8 cuboctahedra, corners with eight equivalent AlZr3Ir4 tetrahedra, edges with four equivalent AlZr3Ir4 tetrahedra, and faces with eight equivalent IrZr4Al8 cuboctahedra. There are four shorter (2.53 Å) and four longer (2.72 Å) Ir–Al bond lengths. In the second Ir site, Ir is bonded in a body-centered cubic geometry to eight equivalent Al atoms. All Ir–Al bond lengths are 2.57 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 3-coordinate geometry to three equivalent Zr and three equivalent Ir atoms. In the second Al site, Al is bonded to three equivalent Zr and four Ir atoms to form distorted AlZr3Ir4 tetrahedra that share corners with six equivalent IrZr4Al8 cuboctahedra, corners with seven equivalent AlZr3Ir4 tetrahedra, edges with three equivalent IrZr4Al8 cuboctahedra, edges with three equivalent AlZr3Ir4 tetrahedra, and faces with three equivalent AlZr3Ir4 tetrahedra.
DOI: 10.17188/1753367
title: Materials Data on Mg8Mn3N8 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: 10.17188/1753368
title: Materials Data on Li3Co(BO3)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