cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1750418
title: Materials Data on Ca2Al8PbO15 by Materials Project

description: Ca2Al8PbO15 is Chalcostibite-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.74 Å. There are four inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to five O2- atoms to form distorted AlO5 trigonal bipyramids that share corners with five AlO4 tetrahedra and edges with two equivalent AlO5 trigonal bipyramids. There are a spread of Al–O bond distances ranging from 1.74–2.30 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two equivalent AlO4 tetrahedra and corners with three equivalent AlO5 trigonal bipyramids. There are a spread of Al–O bond distances ranging from 1.74–1.79 Å. In the third Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.77–1.80 Å. In the fourth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three AlO4 tetrahedra and corners with two equivalent AlO5 trigonal bipyramids. There are a spread of Al–O bond distances ranging from 1.75–1.80 Å. Pb2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are two shorter (2.33 Å) and one longer (2.48 Å) Pb–O bond lengths. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two equivalent Al3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Al3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+ and three Al3+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to three Al3+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two Al3+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Al3+ and one Pb2+ atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to one Ca2+ and two Al3+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Al3+ and one Pb2+ atom.
DOI: 10.17188/1750419
title: Materials Data on Li2TiCrO4 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: 10.17188/1750420
title: Materials Data on Mn8Ga5 by Materials Project

description: Ga5Mn8 is gamma-brass structured and crystallizes in the cubic I-43m space group. The structure is three-dimensional. there are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a 6-coordinate geometry to six Mn and six Ga atoms. There are three shorter (2.63 Å) and three longer (2.70 Å) Mn–Mn bond lengths. There are three shorter (2.60 Å) and three longer (2.64 Å) Mn–Ga bond lengths. In the second Mn site, Mn is bonded in a 11-coordinate geometry to five Mn and six Ga atoms. All Mn–Mn bond lengths are 2.65 Å. There are a spread of Mn–Ga bond distances ranging from 2.55–2.85 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to nine Mn and three equivalent Ga atoms. All Ga–Ga bond lengths are 2.73 Å. In the second Ga site, Ga is bonded in a 4-coordinate geometry to ten Mn and three Ga atoms. The Ga–Ga bond length is 2.57 Å.
DOI: 10.17188/1750422
title: Materials Data on Sr2U2O7 by Materials Project

description: Sr2U2O7 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.81 Å. In the second Sr2+ site, Sr2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.59–2.94 Å. There are two inequivalent U5+ sites. In the first U5+ site, U5+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of U–O bond distances ranging from 2.01–2.63 Å. In the second U5+ site, U5+ is bonded to six O2- atoms to form corner-sharing UO6 octahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of U–O bond distances ranging from 2.04–2.23 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to three Sr2+ and one U5+ atom to form a mixture of distorted edge and corner-sharing OSr3U tetrahedra. In the second O2- site, O2- is bonded to three Sr2+ and one U5+ atom to form a mixture of distorted edge and corner-sharing OSr3U tetrahedra. In the third O2- site, O2- is bonded to three Sr2+ and one U5+ atom to form a mixture of distorted edge and corner-sharing OSr3U tetrahedra. In the fourth O2- site, O2- is bonded to three Sr2+ and one U5+ atom to form a mixture of distorted edge and corner-sharing OSr3U tetrahedra. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and three U5+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+ and three U5+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+ and three U5+ atoms.
DOI: 10.17188/1750423
title: Materials Data on Li5V3P8O29 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: 10.17188/1750424
title: Materials Data on CsAg2BiS3 by Materials Project

description: CsBiAg2S3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 5-coordinate geometry to two equivalent Ag1+ and seven S2- atoms. There are one shorter (3.71 Å) and one longer (3.73 Å) Cs–Ag bond lengths. There are a spread of Cs–S bond distances ranging from 3.62–4.04 Å. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a linear geometry to two equivalent Cs1+ and two equivalent S2- atoms. There are one shorter (2.40 Å) and one longer (2.41 Å) Ag–S bond lengths. In the second Ag1+ site, Ag1+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.50–2.93 Å. Bi3+ is bonded to six S2- atoms to form edge-sharing BiS6 octahedra. There are a spread of Bi–S bond distances ranging from 2.72–3.05 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to four equivalent Cs1+ and three Ag1+ atoms. In the second S2- site, S2- is bonded to one Cs1+, two equivalent Ag1+, and three equivalent Bi3+ atoms to form a mixture of edge and corner-sharing SCsAg2Bi3 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. In the third S2- site, S2- is bonded to two equivalent Cs1+, one Ag1+, and three equivalent Bi3+ atoms to form a mixture of edge and corner-sharing SCs2AgBi3 octahedra. The corner-sharing octahedra tilt angles range from 1–3°.
DOI: 10.17188/1750425
title: Materials Data on Ba3Fe2(Ge2O7)2 by Materials Project

description: Ba3Fe2Ge4O14 is Esseneite-like structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.68–3.17 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.59–3.05 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO4 tetrahedra and corners with four equivalent GeO4 tetrahedra. There are two shorter (1.99 Å) and four longer (2.11 Å) Fe–O bond lengths. In the second Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two equivalent FeO6 octahedra and corners with two equivalent GeO4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. There is two shorter (1.87 Å) and two longer (2.00 Å) Fe–O bond length. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent FeO6 octahedra and corners with two equivalent GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–58°. There is two shorter (1.75 Å) and two longer (1.85 Å) Ge–O bond length. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share a cornercorner with one FeO4 tetrahedra and corners with two equivalent GeO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.73–1.82 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one Fe3+, and one Ge4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+ and two Fe3+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one Fe3+, and one Ge4+ atom. In the fourth O2- site, O2- is bonded to three Ba2+ and one Ge4+ atom to form distorted corner-sharing OBa3Ge tetrahedra. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+ and two Ge4+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, one Fe3+, and one Ge4+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two Ge4+ atoms.
DOI: 10.17188/1750426
title: Materials Data on CaAcAu2 by Materials Project

description: CaAcAu2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ca is bonded in a body-centered cubic geometry to eight equivalent Au atoms. All Ca–Au bond lengths are 3.29 Å. Ac is bonded in a body-centered cubic geometry to eight equivalent Au atoms. All Ac–Au bond lengths are 3.29 Å. Au is bonded in a body-centered cubic geometry to four equivalent Ca and four equivalent Ac atoms.
DOI: 10.17188/1750427
title: Materials Data on Li4Co7O3F13 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: 10.17188/1750429
title: Materials Data on PrEuAg2 by Materials Project

description: EuPrAg2 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 eight equivalent Ag atoms. All Eu–Ag bond lengths are 3.28 Å. Pr is bonded in a body-centered cubic geometry to eight equivalent Ag atoms. All Pr–Ag bond lengths are 3.28 Å. Ag is bonded in a body-centered cubic geometry to four equivalent Eu and four equivalent Pr atoms.
DOI: 10.17188/1750430
title: Materials Data on Pr3(GaNi3)2 by Materials Project

description: Pr3(Ni3Ga)2 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Pr is bonded in a 12-coordinate geometry to eight equivalent Ni and four equivalent Ga atoms. There are four shorter (2.84 Å) and four longer (3.09 Å) Pr–Ni bond lengths. All Pr–Ga bond lengths are 3.22 Å. Ni is bonded in a 12-coordinate geometry to four equivalent Pr, six equivalent Ni, and two equivalent Ga atoms. There are four shorter (2.62 Å) and two longer (2.96 Å) Ni–Ni bond lengths. Both Ni–Ga bond lengths are 2.53 Å. Ga is bonded to six equivalent Pr and six equivalent Ni atoms to form a mixture of face and corner-sharing GaPr6Ni6 cuboctahedra.
DOI: 10.17188/1750431
title: Materials Data on GaAs 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: 10.17188/1750432
title: Materials Data on NaCo2O3 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: 10.17188/1750433
title: Materials Data on AlO2 by Materials Project

description: AlO2 crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two AlO2 sheets oriented in the (0, 1, 0) direction. Al is bonded to six O atoms to form a mixture of edge and corner-sharing AlO6 octahedra. The corner-sharing octahedral tilt angles are 25°. There are a spread of Al–O bond distances ranging from 1.87–2.02 Å. There are two inequivalent O sites. In the first O site, O is bonded to four equivalent Al atoms to form a mixture of edge and corner-sharing OAl4 trigonal pyramids. In the second O site, O is bonded in a water-like geometry to two equivalent Al atoms.
DOI: 10.17188/1750434
title: Materials Data on TaMnGe by Materials Project

description: TaMnGe crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Ta sites. In the first Ta site, Ta is bonded in a 5-coordinate geometry to five Ge atoms. There are four shorter (2.67 Å) and one longer (2.71 Å) Ta–Ge bond lengths. In the second Ta site, Ta is bonded in a 5-coordinate geometry to five Ge atoms. There are four shorter (2.67 Å) and one longer (2.73 Å) Ta–Ge bond lengths. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a 4-coordinate geometry to four Ge atoms. There are two shorter (2.44 Å) and two longer (2.50 Å) Mn–Ge bond lengths. In the second Mn site, Mn is bonded in a 4-coordinate geometry to four Ge atoms. There are a spread of Mn–Ge bond distances ranging from 2.45–2.50 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six Ta and three Mn atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to three Ta and six Mn atoms.
DOI: 10.17188/1750435
title: Materials Data on Li3Fe4F19 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: 10.17188/1750437
title: Materials Data on NbO2F by Materials Project

description: NbO2F is High-temperature superconductor-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Nb5+ is bonded to four equivalent O2- and two equivalent F1- atoms to form corner-sharing NbO4F2 octahedra. The corner-sharing octahedral tilt angles are 0°. All Nb–O bond lengths are 1.95 Å. Both Nb–F bond lengths are 2.08 Å. O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. F1- is bonded in a linear geometry to two equivalent Nb5+ atoms.
DOI: 10.17188/1750439
title: Materials Data on CaInI3 by Materials Project

description: CaInI3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ca2+ is bonded to six I1- atoms to form CaI6 octahedra that share corners with two equivalent CaI6 octahedra, corners with eight equivalent InI6 pentagonal pyramids, edges with two equivalent CaI6 octahedra, and edges with two equivalent InI6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 45°. All Ca–I bond lengths are 3.17 Å. In1+ is bonded to six I1- atoms to form distorted InI6 pentagonal pyramids that share corners with eight equivalent CaI6 octahedra, edges with two equivalent CaI6 octahedra, and faces with two equivalent InI6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 27–73°. There are two shorter (3.48 Å) and four longer (3.66 Å) In–I bond lengths. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted L-shaped geometry to two equivalent Ca2+ and two equivalent In1+ atoms. In the second I1- site, I1- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent In1+ atoms.
DOI: 10.17188/1750440
title: Materials Data on Fe3(OF2)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: 10.17188/1750441
title: Materials Data on AgS8N9(ClO6)2 by Materials Project

description: (NAgN)2N2(NS2)4(N2Cl)4(SO3)8 crystallizes in the tetragonal I-42d space group. The structure is zero-dimensional and consists of four ammonia molecules, sixteen sulfur trioxide molecules, eight N2Cl clusters, four NAgN clusters, and eight NS2 clusters. In each N2Cl cluster, N+4.56+ is bonded in a single-bond geometry to one Cl1- atom. The N–Cl bond length is 1.50 Å. Cl1- is bonded in a distorted bent 150 degrees geometry to two equivalent N+4.56+ atoms. In each NAgN cluster, Ag1+ is bonded in a distorted linear geometry to two equivalent N+4.56+ atoms. Both Ag–N bond lengths are 2.07 Å. N+4.56+ is bonded in a single-bond geometry to one Ag1+ atom. In each NS2 cluster, N+4.56+ is bonded in a linear geometry to two equivalent S2- atoms. Both N–S bond lengths are 1.53 Å. S2- is bonded in a distorted single-bond geometry to one N+4.56+ atom.
DOI: 10.17188/1750442
title: Materials Data on Zn2RuN3 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: 10.17188/1750443
title: Materials Data on Li8Mn7Co(PO4)12 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: 10.17188/1750444
title: Materials Data on U2Cu3Si4Ni by Materials Project

description: U2NiCu3Si4 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. U5+ is bonded in a distorted body-centered cubic geometry to eight Si4- atoms. There are four shorter (3.02 Å) and four longer (3.03 Å) U–Si bond lengths. Ni2+ is bonded to four equivalent Si4- atoms to form NiSi4 tetrahedra that share corners with four equivalent NiSi4 tetrahedra and edges with four equivalent CuSi4 tetrahedra. All Ni–Si bond lengths are 2.34 Å. There are two inequivalent Cu+1.33+ sites. In the first Cu+1.33+ site, Cu+1.33+ is bonded to four equivalent Si4- atoms to form a mixture of edge and corner-sharing CuSi4 tetrahedra. All Cu–Si bond lengths are 2.40 Å. In the second Cu+1.33+ site, Cu+1.33+ is bonded to four equivalent Si4- atoms to form CuSi4 tetrahedra that share corners with four equivalent CuSi4 tetrahedra and edges with four equivalent NiSi4 tetrahedra. All Cu–Si bond lengths are 2.34 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent U5+, two equivalent Ni2+, two equivalent Cu+1.33+, and one Si4- atom. The Si–Si bond length is 2.34 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent U5+, four equivalent Cu+1.33+, and one Si4- atom.
DOI: 10.17188/1750445
title: Materials Data on Pr(Ge2Rh3)2 by Materials Project

description: Pr(Rh3Ge2)2 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Pr is bonded to six equivalent Rh and six equivalent Ge atoms to form face-sharing PrGe6Rh6 cuboctahedra. All Pr–Rh bond lengths are 3.19 Å. All Pr–Ge bond lengths are 3.17 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 5-coordinate geometry to five Ge atoms. There are one shorter (2.51 Å) and four longer (2.58 Å) Rh–Ge bond lengths. In the second Rh site, Rh is bonded in a 6-coordinate geometry to two equivalent Pr and four Ge atoms. There are two shorter (2.50 Å) and two longer (2.57 Å) Rh–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to nine Rh atoms. In the second Ge site, Ge is bonded in a 8-coordinate geometry to two equivalent Pr and six Rh atoms.
DOI: 10.17188/1750446
title: Materials Data on Sr4Cu3ClO6 by Materials Project

description: Sr4Cu3O6Cl crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Sr2+ is bonded to six equivalent O2- and two equivalent Cl1- atoms to form a mixture of corner and face-sharing SrCl2O6 hexagonal bipyramids. All Sr–O bond lengths are 2.72 Å. Both Sr–Cl bond lengths are 3.34 Å. Cu+1.67+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.93 Å. O2- is bonded to four equivalent Sr2+ and two equivalent Cu+1.67+ atoms to form a mixture of distorted corner and face-sharing OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. Cl1- is bonded in a body-centered cubic geometry to eight equivalent Sr2+ atoms.
DOI: 10.17188/1750447
title: Materials Data on MnC6S2NO5F6 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: 10.17188/1750448
title: Materials Data on CdNi2H24(ClO2)6 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: 10.17188/1750449
title: Materials Data on Ba2MoN3 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