cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1757515
title: Materials Data on Mg4Si3 by Materials Project

description: Mg4Si3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Mg sites. In the first Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.79–3.14 Å. In the second Mg site, Mg is bonded in a 4-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.76–3.17 Å. In the third 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 2.76–2.93 Å. In the fourth Mg site, Mg is bonded in a 3-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.76–3.15 Å. In the fifth Mg site, Mg is bonded in a 3-coordinate geometry to three Si atoms. There are a spread of Mg–Si bond distances ranging from 2.67–2.82 Å. In the sixth 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 2.82–2.92 Å. In the seventh 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 2.88–3.11 Å. In the eighth Mg site, Mg is bonded in a 5-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.69–3.10 Å. There are six inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to five Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.47–2.67 Å. In the second Si site, Si is bonded in a 10-coordinate geometry to six Mg and two Si atoms. The Si–Si bond length is 2.48 Å. In the third Si site, Si is bonded in a 9-coordinate geometry to eight Mg and one Si atom. The Si–Si bond length is 2.57 Å. In the fourth Si site, Si is bonded in a 9-coordinate geometry to eight Mg and one Si atom. In the fifth Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. The Si–Si bond length is 2.57 Å. In the sixth Si site, Si is bonded in a 10-coordinate geometry to six Mg and three Si atoms.
DOI: 10.17188/1757516
title: Materials Data on AlGaIr2 by Materials Project

description: Ir2GaAl crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Ir2GaAl ribbons oriented in the (1, 0, 0) direction. Ir is bonded in a linear geometry to one Ga and one Al atom. The Ir–Ga bond length is 2.42 Å. The Ir–Al bond length is 2.36 Å. Ga is bonded in a linear geometry to two equivalent Ir atoms. Al is bonded in a linear geometry to two equivalent Ir atoms.
DOI: 10.17188/1757517
title: Materials Data on Na7(NiO2)10 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: 10.17188/1757518
title: Materials Data on Fe5(O4F)2 by Materials Project

description: Fe5(O4F)2 is Hydrophilite-derived structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are three inequivalent Fe sites. In the first Fe site, Fe is bonded to five O and one F atom to form a mixture of edge and corner-sharing FeO5F octahedra. The corner-sharing octahedra tilt angles range from 44–54°. There are a spread of Fe–O bond distances ranging from 1.93–2.03 Å. The Fe–F bond length is 2.11 Å. In the second Fe site, Fe is bonded to five O and one F atom to form a mixture of edge and corner-sharing FeO5F octahedra. The corner-sharing octahedra tilt angles range from 44–56°. There are a spread of Fe–O bond distances ranging from 1.95–1.97 Å. The Fe–F bond length is 2.09 Å. In the third Fe site, Fe is bonded to four O and two equivalent F atoms to form a mixture of edge and corner-sharing FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 47–56°. There is two shorter (1.92 Å) and two longer (2.03 Å) Fe–O bond length. Both Fe–F bond lengths are 2.05 Å. There are five inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. In the second O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. In the third O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the fourth O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. In the fifth O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. F is bonded in a distorted trigonal planar geometry to three Fe atoms.
DOI: 10.17188/1757519
title: Materials Data on La(ReB)4 by Materials Project

description: La(ReB)4 crystallizes in the tetragonal P4_2/nmc space group. The structure is three-dimensional. La is bonded in a 12-coordinate geometry to twelve equivalent Re and twelve equivalent B atoms. There are four shorter (3.11 Å) and eight longer (3.23 Å) La–Re bond lengths. There are eight shorter (3.09 Å) and four longer (3.27 Å) La–B bond lengths. Re is bonded in a 5-coordinate geometry to three equivalent La and five equivalent B atoms. There are a spread of Re–B bond distances ranging from 2.23–2.35 Å. B is bonded in a 6-coordinate geometry to three equivalent La, five equivalent Re, and one B atom. The B–B bond length is 1.85 Å.
DOI: 10.17188/1757520
title: Materials Data on La4CePd15 by Materials Project

description: CeLa4Pd15 is Uranium Silicide-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ce is bonded to twelve Pd atoms to form CePd12 cuboctahedra that share corners with four equivalent CePd12 cuboctahedra, corners with eight equivalent LaPd12 cuboctahedra, faces with two equivalent LaPd12 cuboctahedra, and faces with four equivalent CePd12 cuboctahedra. There are eight shorter (2.94 Å) and four longer (2.98 Å) Ce–Pd bond lengths. There are two inequivalent La sites. In the first La site, La is bonded to twelve Pd atoms to form LaPd12 cuboctahedra that share corners with four equivalent CePd12 cuboctahedra, corners with eight LaPd12 cuboctahedra, a faceface with one CePd12 cuboctahedra, and faces with five LaPd12 cuboctahedra. There are a spread of La–Pd bond distances ranging from 2.97–3.04 Å. In the second La site, La is bonded to twelve Pd atoms to form a mixture of face and corner-sharing LaPd12 cuboctahedra. There are eight shorter (2.98 Å) and four longer (2.99 Å) La–Pd bond lengths. There are six inequivalent Pd sites. In the first Pd site, Pd is bonded in a distorted square co-planar geometry to four equivalent Ce atoms. In the second Pd site, Pd is bonded in a distorted rectangular see-saw-like geometry to four equivalent La atoms. In the third Pd site, Pd is bonded in a distorted rectangular see-saw-like geometry to four equivalent La atoms. In the fourth Pd site, Pd is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ce and two equivalent La atoms. In the fifth Pd site, Pd is bonded in a distorted square co-planar geometry to four La atoms. In the sixth Pd site, Pd is bonded in a distorted square co-planar geometry to four equivalent La atoms.
DOI: 10.17188/1757521
title: Materials Data on PmEu3 by Materials Project

description: Eu3Pm is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Eu is bonded to eight equivalent Eu and four equivalent Pm atoms to form EuPm4Eu8 cuboctahedra that share corners with four equivalent PmEu12 cuboctahedra, corners with fourteen equivalent EuPm4Eu8 cuboctahedra, edges with six equivalent PmEu12 cuboctahedra, edges with twelve equivalent EuPm4Eu8 cuboctahedra, faces with four equivalent PmEu12 cuboctahedra, and faces with sixteen equivalent EuPm4Eu8 cuboctahedra. There are a spread of Eu–Eu bond distances ranging from 3.75–3.89 Å. There are two shorter (3.77 Å) and two longer (3.82 Å) Eu–Pm bond lengths. Pm is bonded to twelve equivalent Eu atoms to form PmEu12 cuboctahedra that share corners with six equivalent PmEu12 cuboctahedra, corners with twelve equivalent EuPm4Eu8 cuboctahedra, edges with eighteen equivalent EuPm4Eu8 cuboctahedra, faces with eight equivalent PmEu12 cuboctahedra, and faces with twelve equivalent EuPm4Eu8 cuboctahedra.
DOI: 10.17188/1757522
title: Materials Data on CoBr3N5 by Materials Project

description: CoN5Br3 is High Pressure (4-7GPa) Tellurium structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four CoN5Br3 clusters. Co4+ is bonded in a 4-coordinate geometry to five N+1.40- atoms. There are a spread of Co–N bond distances ranging from 1.56–2.15 Å. There are four inequivalent N+1.40- sites. In the first N+1.40- site, N+1.40- is bonded in a 3-coordinate geometry to one Co4+, two equivalent N+1.40-, and one Br1+ atom. Both N–N bond lengths are 1.28 Å. The N–Br bond length is 2.01 Å. In the second N+1.40- site, N+1.40- is bonded in a single-bond geometry to one Co4+ atom. In the third N+1.40- site, N+1.40- is bonded in a distorted single-bond geometry to one Co4+ and two equivalent Br1+ atoms. Both N–Br bond lengths are 1.89 Å. In the fourth N+1.40- site, N+1.40- is bonded in a distorted L-shaped geometry to one Co4+ and one N+1.40- atom. There are two inequivalent Br1+ sites. In the first Br1+ site, Br1+ is bonded in a single-bond geometry to one N+1.40- atom. In the second Br1+ site, Br1+ is bonded in a single-bond geometry to one N+1.40- atom.
DOI: 10.17188/1757523
title: Materials Data on NaNi2O3 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: 10.17188/1757524
title: Materials Data on Sr3CoN3 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: 10.17188/1757527
title: Materials Data on Zr2AlFe3 by Materials Project

description: Zr2Fe3Al is Cubic Laves-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Zr is bonded in a 12-coordinate geometry to four equivalent Zr, nine equivalent Fe, and three equivalent Al atoms. There are one shorter (3.01 Å) and three longer (3.10 Å) Zr–Zr bond lengths. There are six shorter (2.92 Å) and three longer (2.99 Å) Zr–Fe bond lengths. All Zr–Al bond lengths are 2.95 Å. Fe is bonded to six equivalent Zr, four equivalent Fe, and two equivalent Al atoms to form FeZr6Al2Fe4 cuboctahedra that share corners with four equivalent AlZr6Fe6 cuboctahedra, corners with fourteen equivalent FeZr6Al2Fe4 cuboctahedra, edges with six equivalent FeZr6Al2Fe4 cuboctahedra, faces with six equivalent AlZr6Fe6 cuboctahedra, and faces with twelve equivalent FeZr6Al2Fe4 cuboctahedra. All Fe–Fe bond lengths are 2.51 Å. Both Fe–Al bond lengths are 2.52 Å. Al is bonded to six equivalent Zr and six equivalent Fe atoms to form AlZr6Fe6 cuboctahedra that share corners with six equivalent AlZr6Fe6 cuboctahedra, corners with twelve equivalent FeZr6Al2Fe4 cuboctahedra, edges with six equivalent AlZr6Fe6 cuboctahedra, and faces with eighteen equivalent FeZr6Al2Fe4 cuboctahedra.
DOI: 10.17188/1757528
title: Materials Data on MgBi by Materials Project

description: MgBi crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded in a 1-coordinate geometry to six Bi atoms. There are a spread of Mg–Bi bond distances ranging from 3.09–3.51 Å. In the second Mg site, Mg is bonded in a 7-coordinate geometry to seven Bi atoms. There are a spread of Mg–Bi bond distances ranging from 3.16–3.33 Å. In the third Mg site, Mg is bonded in a 7-coordinate geometry to seven Bi atoms. There are a spread of Mg–Bi bond distances ranging from 3.20–3.36 Å. There are three inequivalent Bi sites. In the first Bi site, Bi is bonded in a 7-coordinate geometry to seven Mg atoms. In the second Bi site, Bi is bonded in a 8-coordinate geometry to six Mg and two equivalent Bi atoms. Both Bi–Bi bond lengths are 3.38 Å. In the third Bi site, Bi is bonded in a 7-coordinate geometry to seven Mg atoms.
DOI: 10.17188/1757529
title: Materials Data on Mo2RuSe4 by Materials Project

description: Mo2RuSe4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Mo3+ sites. In the first Mo3+ site, Mo3+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with two MoSe5 square pyramids, corners with two RuSe5 square pyramids, edges with two RuSe5 square pyramids, and edges with three MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.54–2.68 Å. In the second Mo3+ site, Mo3+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share a cornercorner with one RuSe5 square pyramid, corners with three MoSe5 square pyramids, edges with two RuSe5 square pyramids, and edges with three MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.54–2.68 Å. In the third Mo3+ site, Mo3+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share a cornercorner with one RuSe5 square pyramid, corners with three MoSe5 square pyramids, edges with two RuSe5 square pyramids, and edges with three MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.55–2.67 Å. In the fourth Mo3+ site, Mo3+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with two MoSe5 square pyramids, corners with two RuSe5 square pyramids, edges with two RuSe5 square pyramids, and edges with three MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.55–2.69 Å. There are two inequivalent Ru2+ sites. In the first Ru2+ site, Ru2+ is bonded to five Se2- atoms to form RuSe5 square pyramids that share a cornercorner with one RuSe5 square pyramid, corners with three MoSe5 square pyramids, an edgeedge with one RuSe5 square pyramid, and edges with four MoSe5 square pyramids. There are a spread of Ru–Se bond distances ranging from 2.48–2.66 Å. In the second Ru2+ site, Ru2+ is bonded to five Se2- atoms to form RuSe5 square pyramids that share a cornercorner with one RuSe5 square pyramid, corners with three MoSe5 square pyramids, an edgeedge with one RuSe5 square pyramid, and edges with four MoSe5 square pyramids. There are a spread of Ru–Se bond distances ranging from 2.48–2.67 Å. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to one Mo3+ and two Ru2+ atoms. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to three Mo3+ atoms. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to three Mo3+ and one Ru2+ atom. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to two Mo3+ and two Ru2+ atoms. In the fifth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Mo3+ and one Ru2+ atom. In the sixth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Mo3+ and one Ru2+ atom. In the seventh Se2- site, Se2- is bonded in a 4-coordinate geometry to three Mo3+ and one Ru2+ atom. In the eighth Se2- site, Se2- is bonded in a 4-coordinate geometry to two Mo3+ and two Ru2+ atoms.
DOI: 10.17188/1757530
title: Materials Data on LaBr3O7 by Materials Project

description: LaO7Br3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. La is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of La–O bond distances ranging from 2.31–2.63 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one La and one Br atom. The O–Br bond length is 1.76 Å. In the second O site, O is bonded in a bent 150 degrees geometry to one La and one Br atom. The O–Br bond length is 1.74 Å. In the third O site, O is bonded in a bent 150 degrees geometry to one La and one Br atom. The O–Br bond length is 1.68 Å. In the fourth O site, O is bonded in a bent 150 degrees geometry to one La and one Br atom. The O–Br bond length is 1.70 Å. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one La and one Br atom. The O–Br bond length is 1.77 Å. In the sixth O site, O is bonded in a bent 150 degrees geometry to one La and one Br atom. The O–Br bond length is 1.69 Å. In the seventh O site, O is bonded in a bent 150 degrees geometry to one La and one Br atom. The O–Br bond length is 1.75 Å. There are three inequivalent Br sites. In the first Br site, Br is bonded in a trigonal non-coplanar geometry to three O atoms. In the second Br site, Br is bonded in a water-like geometry to two O atoms. In the third Br site, Br is bonded in a water-like geometry to two O atoms.
DOI: 10.17188/1757531
title: Materials Data on Yb3Ge13Ru4 by Materials Project

description: Yb3Ru4Ge13 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Yb is bonded in a 8-coordinate geometry to four equivalent Ru and twelve equivalent Ge atoms. All Yb–Ru bond lengths are 3.19 Å. There are eight shorter (3.13 Å) and four longer (3.22 Å) Yb–Ge bond lengths. Ru is bonded in a 9-coordinate geometry to three equivalent Yb and six equivalent Ge atoms. All Ru–Ge bond lengths are 2.50 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 6-coordinate geometry to three equivalent Yb, two equivalent Ru, and two Ge atoms. There are one shorter (2.68 Å) and one longer (3.11 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a cuboctahedral geometry to twelve equivalent Ge atoms.
DOI: 10.17188/1757532
title: Materials Data on Cs2NaTaF6 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: 10.17188/1757533
title: Materials Data on Zr5In3Cu by Materials Project

description: Zr5CuIn3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded to two equivalent Cu and five In atoms to form a mixture of distorted corner, edge, and face-sharing ZrIn5Cu2 pentagonal bipyramids. Both Zr–Cu bond lengths are 2.82 Å. There are a spread of Zr–In bond distances ranging from 2.98–3.14 Å. In the second Zr site, Zr is bonded to two equivalent Cu and five In atoms to form a mixture of distorted corner, edge, and face-sharing ZrIn5Cu2 pentagonal bipyramids. Both Zr–Cu bond lengths are 2.82 Å. There are a spread of Zr–In bond distances ranging from 2.98–3.14 Å. In the third Zr site, Zr is bonded in a 8-coordinate geometry to two equivalent Zr and six In atoms. Both Zr–Zr bond lengths are 2.99 Å. All Zr–In bond lengths are 3.15 Å. Cu is bonded to six Zr atoms to form distorted face-sharing CuZr6 octahedra. There are two inequivalent In sites. In the first In site, In is bonded in a 9-coordinate geometry to nine Zr atoms. In the second In site, In is bonded in a 9-coordinate geometry to nine Zr atoms.
DOI: 10.17188/1757534
title: Materials Data on Hf2VIr by Materials Project

description: Hf2VIr crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Hf2VIr ribbons oriented in the (1, 0, 0) direction. Hf is bonded in a linear geometry to one V and one Ir atom. The Hf–V bond length is 2.30 Å. The Hf–Ir bond length is 2.36 Å. V is bonded in a linear geometry to two equivalent Hf atoms. Ir is bonded in a linear geometry to two equivalent Hf atoms.
DOI: 10.17188/1757536
title: Materials Data on PrFeSb2 by Materials Project

description: PrFeSb2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Pr3+ is bonded in a 8-coordinate geometry to eight Sb3- atoms. There are four shorter (3.30 Å) and four longer (3.36 Å) Pr–Sb bond lengths. Fe3+ is bonded to four equivalent Sb3- atoms to form a mixture of edge and corner-sharing FeSb4 tetrahedra. All Fe–Sb bond lengths are 2.56 Å. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 8-coordinate geometry to four equivalent Pr3+ and four equivalent Sb3- atoms. All Sb–Sb bond lengths are 3.11 Å. In the second Sb3- site, Sb3- is bonded in a 8-coordinate geometry to four equivalent Pr3+ and four equivalent Fe3+ atoms.
DOI: 10.17188/1757537
title: Materials Data on Mg5Te by Materials Project

description: Mg5Te crystallizes in the trigonal R32 space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to ten Mg and two equivalent Te atoms to form distorted MgMg10Te2 cuboctahedra that share corners with eighteen equivalent MgMg10Te2 cuboctahedra, edges with four equivalent TeMg12 cuboctahedra, edges with six equivalent MgMg10Te2 cuboctahedra, faces with four equivalent TeMg12 cuboctahedra, and faces with eight equivalent MgMg10Te2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.19–3.27 Å. Both Mg–Te bond lengths are 3.23 Å. In the second Mg site, Mg is bonded in a distorted trigonal planar geometry to six equivalent Mg and three equivalent Te atoms. All Mg–Te bond lengths are 3.22 Å. Te is bonded to twelve Mg atoms to form TeMg12 cuboctahedra that share corners with six equivalent TeMg12 cuboctahedra, edges with six equivalent TeMg12 cuboctahedra, edges with twelve equivalent MgMg10Te2 cuboctahedra, and faces with twelve equivalent MgMg10Te2 cuboctahedra.