cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1675395
title: Materials Data on Li2Fe2Si8O19 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: 10.17188/1675396
title: Materials Data on Ga5Ni by Materials Project

description: NiGa5 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Ni is bonded in a 10-coordinate geometry to ten Ga atoms. There are two shorter (2.46 Å) and eight longer (2.63 Å) Ni–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a distorted linear geometry to two equivalent Ni and eight equivalent Ga atoms. All Ga–Ga bond lengths are 2.79 Å. In the second Ga site, Ga is bonded in a 9-coordinate geometry to two equivalent Ni and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.68–2.83 Å.
DOI: 10.17188/1675397
title: Materials Data on Dy2MgSe4 by Materials Project

description: MgDy2Se4 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Mg2+ is bonded in a 4-coordinate geometry to eight equivalent Se2- atoms. There are four shorter (2.73 Å) and four longer (3.30 Å) Mg–Se bond lengths. Dy3+ is bonded in a 8-coordinate geometry to eight equivalent Se2- atoms. There are a spread of Dy–Se bond distances ranging from 2.82–3.26 Å. Se2- is bonded in a 6-coordinate geometry to two equivalent Mg2+ and four equivalent Dy3+ atoms.
DOI: 10.17188/1675399
title: Materials Data on LiCoBO3 by Materials Project

description: LiCoBO3 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. Li1+ is bonded to five O2- atoms to form distorted LiO5 square pyramids that share corners with six equivalent CoO4 tetrahedra and edges with two equivalent LiO5 square pyramids. There are a spread of Li–O bond distances ranging from 2.08–2.14 Å. Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with six equivalent LiO5 square pyramids and corners with two equivalent CoO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.94–2.06 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.38 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.39 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.39 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, two equivalent Co2+, and one B3+ atom to form distorted corner-sharing OLiCo2B tetrahedra. In the second O2- site, O2- is bonded to two equivalent Li1+, one Co2+, and one B3+ atom to form distorted OLi2CoB tetrahedra that share corners with eleven OLiCo2B tetrahedra and an edgeedge with one OLi2CoB tetrahedra. In the third O2- site, O2- is bonded to two equivalent Li1+, one Co2+, and one B3+ atom to form distorted OLi2CoB tetrahedra that share corners with eleven OLiCo2B tetrahedra and an edgeedge with one OLi2CoB tetrahedra.
DOI: 10.17188/1675400
title: Materials Data on Na2Al2Si3O14 by Materials Project

description: Na2Al2Si3O14 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. Na is bonded to six O atoms to form distorted NaO6 pentagonal pyramids that share corners with two equivalent AlO4 tetrahedra, corners with two equivalent SiO4 tetrahedra, edges with two equivalent NaO6 pentagonal pyramids, an edgeedge with one AlO4 tetrahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.38–2.68 Å. Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with two equivalent NaO6 pentagonal pyramids, corners with four SiO4 tetrahedra, and an edgeedge with one NaO6 pentagonal pyramid. There is three shorter (1.76 Å) and one longer (1.77 Å) Al–O bond length. There are two inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent AlO4 tetrahedra and corners with two equivalent SiO4 tetrahedra. There is two shorter (1.63 Å) and two longer (1.64 Å) Si–O bond length. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent NaO6 pentagonal pyramids, a cornercorner with one SiO4 tetrahedra, corners with three equivalent AlO4 tetrahedra, and an edgeedge with one NaO6 pentagonal pyramid. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Na, one Al, and one Si atom. In the second O site, O is bonded in a 3-coordinate geometry to one Na, one Al, and one Si atom. In the third O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the fourth O site, O is bonded in a distorted L-shaped geometry to two equivalent Na and one O atom. The O–O bond length is 1.93 Å. In the fifth O site, O is bonded in a single-bond geometry to one O atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the seventh O site, O is bonded in a 4-coordinate geometry to two equivalent Na, one Al, and one Si atom.
DOI: 10.17188/1675401
title: Materials Data on Ga3Ir by Materials Project

description: IrGa3 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Ir is bonded in a 8-coordinate geometry to eight Ga atoms. There are a spread of Ir–Ga bond distances ranging from 2.45–2.62 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a linear geometry to two equivalent Ir atoms. In the second Ga site, Ga is bonded in a 1-coordinate geometry to three equivalent Ir atoms.
DOI: 10.17188/1675402
title: Materials Data on Ti4Cr2Ge5 by Materials Project

description: Ti4Cr2Ge5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Ti sites. In the first Ti site, Ti is bonded in a 12-coordinate geometry to two equivalent Ti, four Cr, and six Ge atoms. Both Ti–Ti bond lengths are 2.84 Å. There are two shorter (2.60 Å) and two longer (2.90 Å) Ti–Cr bond lengths. There are a spread of Ti–Ge bond distances ranging from 2.55–2.72 Å. In the second Ti site, Ti is bonded in a 6-coordinate geometry to three Ti, one Cr, and six Ge atoms. There are one shorter (2.98 Å) and one longer (3.01 Å) Ti–Ti bond lengths. The Ti–Cr bond length is 2.84 Å. There are a spread of Ti–Ge bond distances ranging from 2.63–2.74 Å. In the third Ti site, Ti is bonded in a 12-coordinate geometry to six Ti and six Ge atoms. There are one shorter (2.52 Å) and one longer (2.67 Å) Ti–Ti bond lengths. There are a spread of Ti–Ge bond distances ranging from 2.72–2.99 Å. There are two inequivalent Cr sites. In the first Cr site, Cr is bonded in a 7-coordinate geometry to two equivalent Ti, two equivalent Cr, and seven Ge atoms. Both Cr–Cr bond lengths are 2.93 Å. There are a spread of Cr–Ge bond distances ranging from 2.60–2.77 Å. In the second Cr site, Cr is bonded in a 12-coordinate geometry to four Ti, two equivalent Cr, and six Ge atoms. There are a spread of Cr–Ge bond distances ranging from 2.52–2.75 Å. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to four Ti and four Cr atoms. In the second Ge site, Ge is bonded in a 8-coordinate geometry to four equivalent Ti, two equivalent Cr, and two equivalent Ge atoms. There are one shorter (2.47 Å) and one longer (2.72 Å) Ge–Ge bond lengths. In the third Ge site, Ge is bonded in a 9-coordinate geometry to six Ti and three Cr atoms. In the fourth Ge site, Ge is bonded in a 7-coordinate geometry to five Ti and two Cr atoms.
DOI: 10.17188/1675403
title: Materials Data on Ba3(NbN2)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: 10.17188/1675404
title: Materials Data on Ce4Sn25Pd12 by Materials Project

description: Ce4Pd12Sn25 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Ce is bonded to six equivalent Pd and twelve Sn atoms to form distorted CeSn12Pd6 cuboctahedra that share faces with two equivalent SnSn12 cuboctahedra and faces with six equivalent CeSn12Pd6 cuboctahedra. All Ce–Pd bond lengths are 3.38 Å. There are six shorter (3.47 Å) and six longer (3.80 Å) Ce–Sn bond lengths. Pd is bonded in a 8-coordinate geometry to two equivalent Ce and six Sn atoms. There are a spread of Pd–Sn bond distances ranging from 2.64–2.79 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded to twelve equivalent Sn atoms to form SnSn12 cuboctahedra that share faces with eight equivalent CeSn12Pd6 cuboctahedra. All Sn–Sn bond lengths are 3.46 Å. In the second Sn site, Sn is bonded in a 3-coordinate geometry to two equivalent Ce and three equivalent Pd atoms. In the third Sn site, Sn is bonded in a 3-coordinate geometry to two equivalent Ce, three equivalent Pd, and one Sn atom.
DOI: 10.17188/1675405
title: Materials Data on Tl2HgPb by Materials Project

description: HgTl2Pb crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two HgTl2Pb ribbons oriented in the (1, 0, 0) direction. Hg is bonded in a linear geometry to two equivalent Tl atoms. Both Hg–Tl bond lengths are 3.06 Å. Tl is bonded in a linear geometry to one Hg and one Pb atom. The Tl–Pb bond length is 2.88 Å. Pb is bonded in a linear geometry to two equivalent Tl atoms.
DOI: 10.17188/1675406
title: Materials Data on MgV6(HO3)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: 10.17188/1675407
title: Materials Data on CoSiO4 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: 10.17188/1675408
title: Materials Data on Al2O3 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: 10.17188/1675409
title: Materials Data on Li3V3P8O29 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: 10.17188/1675410
title: Materials Data on Cr3Pb5ClO12 by Materials Project

description: Cr3Pb5O12Cl crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Cr5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 1.72–1.75 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.54–2.97 Å. In the second Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to six O2- and two equivalent Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.39–3.16 Å. Both Pb–Cl bond lengths are 3.19 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Cr5+ and three Pb2+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Cr5+ and three Pb2+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Cr5+ and three Pb2+ atoms. Cl1- is bonded to six equivalent Pb2+ atoms to form distorted face-sharing ClPb6 octahedra.
DOI: 10.17188/1675411
title: Materials Data on NaSr2OsO6 by Materials Project

description: NaSr2OsO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Na1+ is bonded to six equivalent O2- atoms to form NaO6 octahedra that share corners with six equivalent OsO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Na–O bond lengths are 2.20 Å. Sr2+ is bonded to twelve equivalent O2- atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, faces with four equivalent NaO6 octahedra, and faces with four equivalent OsO6 octahedra. All Sr–O bond lengths are 2.90 Å. Os7+ is bonded to six equivalent O2- atoms to form OsO6 octahedra that share corners with six equivalent NaO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Os–O bond lengths are 1.90 Å. O2- is bonded in a distorted linear geometry to one Na1+, four equivalent Sr2+, and one Os7+ atom.
DOI: 10.17188/1675412
title: Materials Data on NiH6C2(NO2)2 by Materials Project

description: NiC2H6(NO2)2 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of two NiC2H6(NO2)2 ribbons oriented in the (0, 0, 1) direction. Ni2+ is bonded in an octahedral geometry to two equivalent N3- and four O2- atoms. Both Ni–N bond lengths are 2.10 Å. There are two shorter (2.10 Å) and two longer (2.13 Å) Ni–O bond lengths. C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. N3- is bonded in a distorted trigonal non-coplanar geometry to one Ni2+ and three H1+ atoms. All N–H bond lengths are 1.02 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Ni2+ and one C3+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ni2+ and one C3+ atom.
DOI: 10.17188/1675413
title: Materials Data on Cr(C7O2)3 by Materials Project

description: Cr(CO2)3(C)18 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of twelve benzene molecules and two Cr(CO2)3 clusters. In each Cr(CO2)3 cluster, Cr2+ is bonded in a trigonal bipyramidal geometry to five O2- atoms. There are a spread of Cr–O bond distances ranging from 1.92–2.03 Å. There are three inequivalent C+0.48+ sites. In the first C+0.48+ site, C+0.48+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.28 Å. In the second C+0.48+ site, C+0.48+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.27 Å) and one longer (1.28 Å) C–O bond length. In the third C+0.48+ site, C+0.48+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.22 Å) and one longer (1.33 Å) C–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Cr2+ and one C+0.48+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cr2+ and one C+0.48+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Cr2+ and one C+0.48+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+0.48+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cr2+ and one C+0.48+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cr2+ and one C+0.48+ atom.
DOI: 10.17188/1675414
title: Materials Data on Dy12Co5Sn by Materials Project

description: Dy12Co5Sn crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are three inequivalent Dy sites. In the first Dy site, Dy is bonded in a 5-coordinate geometry to four Co and one Sn atom. There are a spread of Dy–Co bond distances ranging from 2.89–3.29 Å. The Dy–Sn bond length is 3.62 Å. In the second Dy site, Dy is bonded in a 4-coordinate geometry to three Co and one Sn atom. There are one shorter (2.72 Å) and two longer (2.87 Å) Dy–Co bond lengths. The Dy–Sn bond length is 3.42 Å. In the third Dy site, Dy is bonded in a 4-coordinate geometry to three Co and one Sn atom. There are a spread of Dy–Co bond distances ranging from 2.73–3.38 Å. The Dy–Sn bond length is 3.41 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded in a 9-coordinate geometry to eight Dy and one Co atom. The Co–Co bond length is 2.24 Å. In the second Co site, Co is bonded in a 9-coordinate geometry to eight Dy and one Co atom. The Co–Co bond length is 2.33 Å. In the third Co site, Co is bonded in a distorted body-centered cubic geometry to eight Dy atoms. Sn is bonded in a cuboctahedral geometry to twelve Dy atoms.
DOI: 10.17188/1675415
title: Materials Data on Li5V18O44 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: 10.17188/1675416
title: Materials Data on Zr4Fe2N by Materials Project

description: Zr4Fe2N crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 6-coordinate geometry to six equivalent Fe atoms. All Zr–Fe bond lengths are 2.65 Å. In the second Zr site, Zr is bonded in a distorted bent 150 degrees geometry to four equivalent Fe and two equivalent N atoms. There are two shorter (2.87 Å) and two longer (3.17 Å) Zr–Fe bond lengths. Both Zr–N bond lengths are 2.28 Å. Fe is bonded in a 12-coordinate geometry to nine Zr and three equivalent Fe atoms. All Fe–Fe bond lengths are 2.91 Å. N is bonded to six equivalent Zr atoms to form corner-sharing NZr6 octahedra. The corner-sharing octahedral tilt angles are 38°.
DOI: 10.17188/1675417
title: Materials Data on Sc2GaNi by Materials Project

description: Sc2NiGa is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sc is bonded in a body-centered cubic geometry to four equivalent Ni and four equivalent Ga atoms. All Sc–Ni bond lengths are 2.83 Å. All Sc–Ga bond lengths are 2.83 Å. Ni is bonded in a body-centered cubic geometry to eight equivalent Sc atoms. Ga is bonded in a body-centered cubic geometry to eight equivalent Sc atoms.
DOI: 10.17188/1675418
title: Materials Data on Co3Sb(PO4)4 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1675419
title: Materials Data on Ba5Ho8Mn4O21 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: 10.17188/1675420
title: Materials Data on YGaN2 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: 10.17188/1675421
title: Materials Data on BaP3 by Materials Project

description: BaP3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten P+0.67- atoms. There are a spread of Ba–P bond distances ranging from 3.30–3.66 Å. There are three inequivalent P+0.67- sites. In the first P+0.67- site, P+0.67- is bonded to four equivalent Ba2+ and two P+0.67- atoms to form distorted PBa4P2 octahedra that share corners with sixteen PBa4P2 octahedra, corners with four equivalent PBa2P3 square pyramids, edges with five PBa4P2 octahedra, edges with three equivalent PBa2P3 square pyramids, and a faceface with one PBa4P2 octahedra. The corner-sharing octahedra tilt angles range from 19–107°. There are one shorter (2.18 Å) and one longer (2.22 Å) P–P bond lengths. In the second P+0.67- site, P+0.67- is bonded to two equivalent Ba2+ and three P+0.67- atoms to form distorted PBa2P3 square pyramids that share corners with ten PBa4P2 octahedra, corners with two equivalent PBa2P3 square pyramids, and edges with five PBa4P2 octahedra. The corner-sharing octahedra tilt angles range from 27–142°. There are one shorter (2.22 Å) and one longer (2.25 Å) P–P bond lengths. In the third P+0.67- site, P+0.67- is bonded to four equivalent Ba2+ and two P+0.67- atoms to form distorted PBa4P2 octahedra that share corners with twelve PBa4P2 octahedra, corners with six equivalent PBa2P3 square pyramids, edges with seven PBa4P2 octahedra, edges with two equivalent PBa2P3 square pyramids, and a faceface with one PBa4P2 octahedra. The corner-sharing octahedra tilt angles range from 19–107°.
DOI: 10.17188/1675422
title: Materials Data on TlP3 by Materials Project

description: TlP3 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Tl1+ is bonded to four P+0.33- atoms to form TlP4 tetrahedra that share corners with six equivalent TlP4 tetrahedra and corners with six equivalent PP4 trigonal pyramids. All Tl–P bond lengths are 2.65 Å. There are three inequivalent P+0.33- sites. In the first P+0.33- site, P+0.33- is bonded to four P+0.33- atoms to form PP4 trigonal pyramids that share corners with six equivalent TlP4 tetrahedra and corners with six equivalent PP4 trigonal pyramids. There are one shorter (2.19 Å) and three longer (2.50 Å) P–P bond lengths. In the second P+0.33- site, P+0.33- is bonded to one Tl1+ and three equivalent P+0.33- atoms to form distorted PTlP3 trigonal pyramids that share corners with six equivalent PTl3P tetrahedra and corners with six equivalent PTlP3 trigonal pyramids. In the third P+0.33- site, P+0.33- is bonded to three equivalent Tl1+ and one P+0.33- atom to form PTl3P tetrahedra that share corners with six equivalent PTl3P tetrahedra and corners with six equivalent PTlP3 trigonal pyramids.