cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1720416
title: Materials Data on Y2Mn17C3 by Materials Project

description: Y2Mn17C3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Y sites. In the first Y site, Y is bonded in a distorted trigonal planar geometry to eight Mn and three equivalent C atoms. There are two shorter (3.00 Å) and six longer (3.23 Å) Y–Mn bond lengths. All Y–C bond lengths are 2.51 Å. In the second Y site, Y is bonded in a distorted trigonal planar geometry to eight Mn and three equivalent C atoms. There are two shorter (3.00 Å) and six longer (3.23 Å) Y–Mn bond lengths. All Y–C bond lengths are 2.51 Å. In the third Y site, Y is bonded in a trigonal planar geometry to three equivalent C atoms. All Y–C bond lengths are 2.44 Å. There are four inequivalent Mn sites. In the first Mn site, Mn is bonded to two Y and ten Mn atoms to form MnY2Mn10 cuboctahedra that share corners with four equivalent MnY2Mn10 cuboctahedra, corners with two equivalent CY2Mn4 octahedra, faces with six equivalent MnY2Mn10 cuboctahedra, and faces with four equivalent CY2Mn4 octahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Mn–Mn bond distances ranging from 2.45–2.64 Å. In the second Mn site, Mn is bonded in a single-bond geometry to four Mn and one C atom. Both Mn–Mn bond lengths are 2.67 Å. The Mn–C bond length is 1.88 Å. In the third Mn site, Mn is bonded in a 2-coordinate geometry to one Y and thirteen Mn atoms. There are one shorter (2.33 Å) and three longer (2.64 Å) Mn–Mn bond lengths. In the fourth Mn site, Mn is bonded in a single-bond geometry to three Mn and one C atom. The Mn–C bond length is 1.91 Å. C is bonded to two Y and four Mn atoms to form CY2Mn4 octahedra that share corners with two equivalent MnY2Mn10 cuboctahedra, corners with four equivalent CY2Mn4 octahedra, and faces with four equivalent MnY2Mn10 cuboctahedra. The corner-sharing octahedral tilt angles are 60°.
DOI: 10.17188/1720417
title: Materials Data on K2AlInBr6 by Materials Project

description: K2InAlBr6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent Br1- atoms to form KBr12 cuboctahedra that share corners with twelve equivalent KBr12 cuboctahedra, faces with six equivalent KBr12 cuboctahedra, faces with four equivalent InBr6 octahedra, and faces with four equivalent AlBr6 octahedra. All K–Br bond lengths are 3.99 Å. In1+ is bonded to six equivalent Br1- atoms to form InBr6 octahedra that share corners with six equivalent AlBr6 octahedra and faces with eight equivalent KBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–Br bond lengths are 3.10 Å. Al3+ is bonded to six equivalent Br1- atoms to form AlBr6 octahedra that share corners with six equivalent InBr6 octahedra and faces with eight equivalent KBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Al–Br bond lengths are 2.53 Å. Br1- is bonded in a distorted linear geometry to four equivalent K1+, one In1+, and one Al3+ atom.
DOI: 10.17188/1720418
title: Materials Data on Pt(I2O)2 by Materials Project

description: PtO2(I)4 crystallizes in the tetragonal P4_2/mnm space group. The structure is zero-dimensional and consists of eight hydriodic acid molecules and two platinum hydroxide (pt(oh)2) molecules.
DOI: 10.17188/1720419
title: Materials Data on La2Mn3Cu9As7 by Materials Project

description: La2Mn3Cu9As7 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to six equivalent As3- atoms to form distorted LaAs6 pentagonal pyramids that share corners with six equivalent MnAs5 square pyramids, corners with twelve CuAs4 tetrahedra, edges with twelve CuAs4 tetrahedra, and faces with two equivalent LaAs6 pentagonal pyramids. All La–As bond lengths are 3.11 Å. In the second La3+ site, La3+ is bonded to six equivalent As3- atoms to form distorted LaAs6 pentagonal pyramids that share corners with six equivalent MnAs5 square pyramids, corners with twelve CuAs4 tetrahedra, edges with three equivalent MnAs5 square pyramids, edges with nine CuAs4 tetrahedra, and faces with two equivalent LaAs6 pentagonal pyramids. All La–As bond lengths are 3.08 Å. Mn2+ is bonded to five As3- atoms to form distorted MnAs5 square pyramids that share corners with four LaAs6 pentagonal pyramids, corners with four equivalent MnAs5 square pyramids, corners with eight CuAs4 tetrahedra, an edgeedge with one LaAs6 pentagonal pyramid, edges with four equivalent MnAs5 square pyramids, and edges with seven CuAs4 tetrahedra. There are a spread of Mn–As bond distances ranging from 2.59–2.81 Å. There are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four As3- atoms to form CuAs4 tetrahedra that share corners with two equivalent LaAs6 pentagonal pyramids, corners with two equivalent MnAs5 square pyramids, corners with twelve CuAs4 tetrahedra, edges with three LaAs6 pentagonal pyramids, edges with two equivalent MnAs5 square pyramids, and edges with three CuAs4 tetrahedra. There are a spread of Cu–As bond distances ranging from 2.48–2.51 Å. In the second Cu1+ site, Cu1+ is bonded to four As3- atoms to form CuAs4 tetrahedra that share corners with four LaAs6 pentagonal pyramids, corners with two equivalent MnAs5 square pyramids, corners with ten CuAs4 tetrahedra, an edgeedge with one LaAs6 pentagonal pyramid, edges with four equivalent MnAs5 square pyramids, and edges with three CuAs4 tetrahedra. There are a spread of Cu–As bond distances ranging from 2.43–2.55 Å. In the third Cu1+ site, Cu1+ is bonded to four As3- atoms to form CuAs4 tetrahedra that share corners with two equivalent LaAs6 pentagonal pyramids, corners with four equivalent MnAs5 square pyramids, corners with ten CuAs4 tetrahedra, edges with three LaAs6 pentagonal pyramids, an edgeedge with one MnAs5 square pyramid, and edges with four CuAs4 tetrahedra. There are a spread of Cu–As bond distances ranging from 2.50–2.54 Å. There are three inequivalent As3- sites. In the first As3- site, As3- is bonded in a 9-coordinate geometry to two equivalent La3+, two equivalent Mn2+, and five Cu1+ atoms. In the second As3- site, As3- is bonded in a 9-coordinate geometry to two equivalent La3+, one Mn2+, and six Cu1+ atoms. In the third As3- site, As3- is bonded in a 9-coordinate geometry to six equivalent Mn2+ and three equivalent Cu1+ atoms.
DOI: 10.17188/1720420
title: Materials Data on LiFe2(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
DOI: 10.17188/1720421
title: Materials Data on U3Bi2O9 by Materials Project

description: U3Bi2O9 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. there are two inequivalent U4+ sites. In the first U4+ site, U4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.21–2.42 Å. In the second U4+ site, U4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.31 Å) and four longer (2.33 Å) U–O bond lengths. Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.35–2.59 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent U4+ and two equivalent Bi3+ atoms to form a mixture of distorted edge and corner-sharing OU2Bi2 tetrahedra. In the second O2- site, O2- is bonded to four U4+ atoms to form a mixture of edge and corner-sharing OU4 tetrahedra. In the third O2- site, O2- is bonded to two equivalent U4+ and two equivalent Bi3+ atoms to form distorted OU2Bi2 tetrahedra that share corners with fourteen OU4 tetrahedra and edges with five OU2Bi2 tetrahedra. In the fourth O2- site, O2- is bonded to four equivalent Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the fifth O2- site, O2- is bonded to four U4+ atoms to form OU4 tetrahedra that share corners with sixteen OU4 tetrahedra and edges with six OU2Bi2 tetrahedra.
DOI: 10.17188/1720422
title: Materials Data on CeZr3Mn8 by Materials Project

description: CeZr3Mn8 is Hexagonal Laves-derived structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Ce is bonded in a 12-coordinate geometry to four Zr and twelve Mn atoms. There are one shorter (3.08 Å) and three longer (3.09 Å) Ce–Zr bond lengths. There are a spread of Ce–Mn bond distances ranging from 2.93–3.02 Å. There are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to three equivalent Ce, one Zr, and twelve Mn atoms. The Zr–Zr bond length is 3.03 Å. There are six shorter (2.98 Å) and six longer (2.99 Å) Zr–Mn bond lengths. In the second Zr site, Zr is bonded in a 12-coordinate geometry to four Zr and twelve Mn atoms. All Zr–Zr bond lengths are 3.11 Å. There are a spread of Zr–Mn bond distances ranging from 2.87–2.98 Å. In the third Zr site, Zr is bonded in a 9-coordinate geometry to one Ce, three equivalent Zr, and twelve Mn atoms. There are a spread of Zr–Mn bond distances ranging from 2.87–2.99 Å. There are four inequivalent Mn sites. In the first Mn site, Mn is bonded to three equivalent Ce, three equivalent Zr, and six Mn atoms to form MnCe3Zr3Mn6 cuboctahedra that share corners with twelve MnCe2Zr4Mn6 cuboctahedra, edges with six equivalent MnCe3Zr3Mn6 cuboctahedra, and faces with twenty MnZr6Mn6 cuboctahedra. There are three shorter (2.54 Å) and three longer (2.55 Å) Mn–Mn bond lengths. In the second Mn site, Mn is bonded to six Zr and six Mn atoms to form MnZr6Mn6 cuboctahedra that share corners with twelve MnCe2Zr4Mn6 cuboctahedra, edges with six equivalent MnZr6Mn6 cuboctahedra, and faces with twenty MnCe3Zr3Mn6 cuboctahedra. There are three shorter (2.42 Å) and three longer (2.47 Å) Mn–Mn bond lengths. In the third Mn site, Mn is bonded to two equivalent Ce, four Zr, and six Mn atoms to form MnCe2Zr4Mn6 cuboctahedra that share corners with eighteen MnCe3Zr3Mn6 cuboctahedra, edges with six MnCeZr5Mn6 cuboctahedra, and faces with eighteen MnCe3Zr3Mn6 cuboctahedra. There are two shorter (2.54 Å) and two longer (2.55 Å) Mn–Mn bond lengths. In the fourth Mn site, Mn is bonded to one Ce, five Zr, and six Mn atoms to form MnCeZr5Mn6 cuboctahedra that share corners with eighteen MnCe3Zr3Mn6 cuboctahedra, edges with six MnCeZr5Mn6 cuboctahedra, and faces with eighteen MnCe3Zr3Mn6 cuboctahedra. There are two shorter (2.54 Å) and two longer (2.55 Å) Mn–Mn bond lengths.
DOI: 10.17188/1720423
title: Materials Data on Eu2MgCd by Materials Project

description: MgEu2Cd is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg is bonded in a body-centered cubic geometry to eight equivalent Eu atoms. All Mg–Eu bond lengths are 3.43 Å. Eu is bonded in a body-centered cubic geometry to four equivalent Mg and four equivalent Cd atoms. All Eu–Cd bond lengths are 3.43 Å. Cd is bonded in a body-centered cubic geometry to eight equivalent Eu atoms.
DOI: 10.17188/1720424
title: Materials Data on Ti3Al2NiO 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: 10.17188/1720425
title: Materials Data on Al2Te3 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: 10.17188/1720426
title: Materials Data on H10C3BrN by Materials Project

description: C3NH10Br is Silicon tetrafluoride-derived structured and crystallizes in the monoclinic P2_1/m space group. The structure is zero-dimensional and consists of two trimethylazanium;hydrobromide molecules. there are two inequivalent C2- sites. In the first C2- site, C2- is bonded to one N3- and three equivalent H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.49 Å. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. In the second C2- site, C2- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.49 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. N3- is bonded in a tetrahedral geometry to three C2- and one H1+ atom. The N–H bond length is 1.07 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one Br1- atom. The H–Br bond length is 2.15 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. Br1- is bonded in a single-bond geometry to one H1+ atom.
DOI: 10.17188/1720427
title: Materials Data on BC10XeF17 by Materials Project

description: XeC3F2B(CF3)4(CF)3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of twelve fluoromethane molecules, four B(CF3)4 clusters, and four XeC3F2 clusters. In each B(CF3)4 cluster, B is bonded in a tetrahedral geometry to four C atoms. All B–C bond lengths are 1.65 Å. There are four inequivalent C sites. In the first C site, C is bonded to one B and three F atoms to form corner-sharing CBF3 tetrahedra. All C–F bond lengths are 1.38 Å. In the second C site, C is bonded to one B and three F atoms to form corner-sharing CBF3 tetrahedra. There is two shorter (1.38 Å) and one longer (1.39 Å) C–F bond length. In the third C site, C is bonded to one B and three F atoms to form corner-sharing CBF3 tetrahedra. There is two shorter (1.37 Å) and one longer (1.41 Å) C–F bond length. In the fourth C site, C is bonded to one B and three F atoms to form corner-sharing CBF3 tetrahedra. There are a spread of C–F bond distances ranging from 1.37–1.39 Å. There are eleven inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one C atom. In the second F site, F is bonded in a single-bond geometry to one C atom. In the third F site, F is bonded in a single-bond geometry to one C atom. In the fourth F site, F is bonded in a single-bond geometry to one C atom. In the fifth F site, F is bonded in a single-bond geometry to one C atom. In the sixth F site, F is bonded in a single-bond geometry to one C atom. In the seventh F site, F is bonded in a single-bond geometry to one C atom. In the eighth F site, F is bonded in a single-bond geometry to one C atom. In the ninth F site, F is bonded in a single-bond geometry to one C atom. In the tenth F site, F is bonded in a single-bond geometry to one C atom. In the eleventh F site, F is bonded in a single-bond geometry to one C atom. In each XeC3F2 cluster, Xe is bonded in a single-bond geometry to one C atom. The Xe–C bond length is 2.13 Å. There are three inequivalent C sites. In the first C site, C is bonded in a single-bond geometry to one C and one F atom. The C–C bond length is 1.39 Å. The C–F bond length is 1.34 Å. In the second C site, C is bonded in a trigonal planar geometry to one Xe and two C atoms. The C–C bond length is 1.39 Å. In the third C site, C is bonded in a distorted single-bond geometry to one C and one F atom. The C–F bond length is 1.34 Å. There are two inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one C atom. In the second F site, F is bonded in a single-bond geometry to one C atom.
DOI: 10.17188/1720428
title: Materials Data on C12SF10 by Materials Project

description: C2S(CF)10 crystallizes in the tetragonal P4_12_12 space group. The structure is zero-dimensional and consists of four dimethyl sulfide molecules and forty fluoromethane molecules.
DOI: 10.17188/1720430
title: Materials Data on P4PtIO10 by Materials Project

description: PtP2O5IP2O5 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four diphosphonate molecules and four PtP2O5I clusters. In each PtP2O5I cluster, Pt2+ is bonded in a distorted water-like geometry to one O2- and one I1- atom. The Pt–O bond length is 2.50 Å. The Pt–I bond length is 2.53 Å. There are two inequivalent P+4.75+ sites. In the first P+4.75+ site, P+4.75+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.46–1.63 Å. In the second P+4.75+ site, P+4.75+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.47–1.65 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one P+4.75+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one P+4.75+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P+4.75+ atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to one P+4.75+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Pt2+ and one P+4.75+ atom. I1- is bonded in a distorted single-bond geometry to one Pt2+ atom.
DOI: 10.17188/1720431
title: Materials Data on Ca2Co2O5 by Materials Project

description: Ca2Co2O5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.84 Å. In the second Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.83 Å. In the third Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.25–2.39 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.26–2.40 Å. There are four inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to five O2- atoms to form corner-sharing CoO5 square pyramids. There are a spread of Co–O bond distances ranging from 1.84–1.98 Å. In the second Co3+ site, Co3+ is bonded to five O2- atoms to form corner-sharing CoO5 square pyramids. There are a spread of Co–O bond distances ranging from 1.89–2.02 Å. In the third Co3+ site, Co3+ is bonded to five O2- atoms to form corner-sharing CoO5 square pyramids. There are a spread of Co–O bond distances ranging from 1.86–2.05 Å. In the fourth Co3+ site, Co3+ is bonded to five O2- atoms to form corner-sharing CoO5 square pyramids. There are a spread of Co–O bond distances ranging from 1.87–1.99 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Co3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Co3+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Co3+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Co3+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Co3+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Co3+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Co3+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Co3+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Co3+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Co3+ atoms.
DOI: 10.17188/1720432
title: Materials Data on DyMg2Cr3S8 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: 10.17188/1720433
title: Materials Data on LiNiO2 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: 10.17188/1720434
title: Materials Data on NbCr3(AgS4)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: 10.17188/1720435
title: Materials Data on U2Ni(PO11)2 by Materials Project

description: (UPO6)2NiO10 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two NiO10 clusters and two UPO6 sheets oriented in the (0, 1, 0) direction. In each NiO10 cluster, Ni is bonded in a distorted octahedral geometry to six O atoms. There are a spread of Ni–O bond distances ranging from 1.80–2.26 Å. There are five inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Ni atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Ni and one O atom. The O–O bond length is 1.31 Å. In the third O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.27 Å. In the fourth O site, O is bonded in a bent 120 degrees geometry to two O atoms. In the fifth O site, O is bonded in a single-bond geometry to one Ni atom. In each UPO6 sheet, U is bonded to six O atoms to form UO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.81–2.28 Å. P is bonded to four O atoms to form PO4 tetrahedra that share corners with four equivalent UO6 octahedra. The corner-sharing octahedra tilt angles range from 33–38°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. There are six inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one U and one P atom. In the second O site, O is bonded in a bent 150 degrees geometry to one U and one P atom. In the third O site, O is bonded in a bent 150 degrees geometry to one U and one P atom. In the fourth O site, O is bonded in a single-bond geometry to one U atom. In the fifth O site, O is bonded in a single-bond geometry to one U atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one U and one P atom.