cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1653438
title: Materials Data on Ti8C5 by Materials Project

description: Ti4C3(Ti2C)2 is trigonal omega-like structured and crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of six Ti2C sheets oriented in the (0, 0, 1) direction and three Ti4C3 sheets oriented in the (0, 0, 1) direction. In each Ti2C sheet, there are two inequivalent Ti+2.50+ sites. In the first Ti+2.50+ site, Ti+2.50+ is bonded in a distorted T-shaped geometry to three equivalent C4- atoms. All Ti–C bond lengths are 2.12 Å. In the second Ti+2.50+ site, Ti+2.50+ is bonded in a distorted T-shaped geometry to three equivalent C4- atoms. All Ti–C bond lengths are 2.12 Å. C4- is bonded to six Ti+2.50+ atoms to form edge-sharing CTi6 octahedra. In each Ti4C3 sheet, there are two inequivalent Ti+2.50+ sites. In the first Ti+2.50+ site, Ti+2.50+ is bonded to six C4- atoms to form a mixture of edge and corner-sharing TiC6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.15 Å) and three longer (2.23 Å) Ti–C bond lengths. In the second Ti+2.50+ site, Ti+2.50+ is bonded in a distorted T-shaped geometry to three equivalent C4- atoms. All Ti–C bond lengths are 2.07 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to six Ti+2.50+ atoms to form a mixture of edge and corner-sharing CTi6 octahedra. The corner-sharing octahedral tilt angles are 3°. In the second C4- site, C4- is bonded to six equivalent Ti+2.50+ atoms to form a mixture of edge and corner-sharing CTi6 octahedra. The corner-sharing octahedral tilt angles are 3°.
DOI: 10.17188/1653440
title: Materials Data on Mn5SiB2 by Materials Project

description: Mn5SiB2 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a distorted square co-planar geometry to four equivalent B3- and two equivalent Si4- atoms. All Mn–B bond lengths are 2.21 Å. Both Mn–Si bond lengths are 2.58 Å. In the second Mn2+ site, Mn2+ is bonded to three equivalent B3- and two equivalent Si4- atoms to form a mixture of distorted edge, face, and corner-sharing MnSi2B3 trigonal bipyramids. There are two shorter (2.15 Å) and one longer (2.19 Å) Mn–B bond lengths. Both Mn–Si bond lengths are 2.38 Å. B3- is bonded in a 9-coordinate geometry to eight Mn2+ and one B3- atom. The B–B bond length is 1.90 Å. Si4- is bonded in a 10-coordinate geometry to ten Mn2+ atoms.
DOI: 10.17188/1653441
title: Materials Data on BaSi2(NO)2 by Materials Project

description: BaSi2O2N2 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.04 Å. Si4+ is bonded to three equivalent N3- and one O2- atom to form corner-sharing SiN3O tetrahedra. There is one shorter (1.75 Å) and two longer (1.76 Å) Si–N bond length. The Si–O bond length is 1.63 Å. N3- is bonded in a trigonal planar geometry to three equivalent Si4+ atoms. O2- is bonded in a distorted single-bond geometry to four equivalent Ba2+ and one Si4+ atom.
DOI: 10.17188/1653443
title: Materials Data on BaTh by Materials Project

description: BaTh crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Ba is bonded to six equivalent Ba and six equivalent Th atoms to form BaBa6Th6 cuboctahedra that share corners with eighteen equivalent BaBa6Th6 cuboctahedra, edges with six equivalent BaBa6Th6 cuboctahedra, edges with twelve equivalent ThBa6Th6 cuboctahedra, faces with eight equivalent BaBa6Th6 cuboctahedra, and faces with twelve equivalent ThBa6Th6 cuboctahedra. All Ba–Ba bond lengths are 3.78 Å. All Ba–Th bond lengths are 3.92 Å. Th is bonded to six equivalent Ba and six equivalent Th atoms to form ThBa6Th6 cuboctahedra that share corners with eighteen equivalent ThBa6Th6 cuboctahedra, edges with six equivalent ThBa6Th6 cuboctahedra, edges with twelve equivalent BaBa6Th6 cuboctahedra, faces with eight equivalent ThBa6Th6 cuboctahedra, and faces with twelve equivalent BaBa6Th6 cuboctahedra. All Th–Th bond lengths are 3.78 Å.
DOI: 10.17188/1653444
title: Materials Data on HfNb4CN4 by Materials Project

description: HfNb4CN4 is alpha Po-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Hf4+ is bonded to four equivalent C4- and two equivalent N3- atoms to form HfC4N2 octahedra that share corners with two equivalent NbN6 octahedra, corners with four equivalent HfC4N2 octahedra, edges with four equivalent HfC4N2 octahedra, and edges with eight equivalent NbCN5 octahedra. The corner-sharing octahedral tilt angles are 0°. All Hf–C bond lengths are 2.25 Å. Both Hf–N bond lengths are 2.24 Å. There are two inequivalent Nb3+ sites. In the first Nb3+ site, Nb3+ is bonded to one C4- and five N3- atoms to form NbCN5 octahedra that share corners with six NbCN5 octahedra, edges with four equivalent HfC4N2 octahedra, and edges with eight NbCN5 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. The Nb–C bond length is 2.22 Å. All Nb–N bond lengths are 2.25 Å. In the second Nb3+ site, Nb3+ is bonded to six N3- atoms to form NbN6 octahedra that share a cornercorner with one HfC4N2 octahedra, corners with five NbCN5 octahedra, and edges with twelve NbCN5 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Nb–N bond distances ranging from 2.21–2.25 Å. C4- is bonded to four equivalent Hf4+ and two equivalent Nb3+ atoms to form CHf4Nb2 octahedra that share corners with two equivalent NNb6 octahedra, corners with four equivalent CHf4Nb2 octahedra, edges with four equivalent CHf4Nb2 octahedra, and edges with eight equivalent NHfNb5 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to one Hf4+ and five Nb3+ atoms to form NHfNb5 octahedra that share corners with six NHfNb5 octahedra, edges with four equivalent CHf4Nb2 octahedra, and edges with eight NHfNb5 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second N3- site, N3- is bonded to six Nb3+ atoms to form NNb6 octahedra that share a cornercorner with one CHf4Nb2 octahedra, corners with five NHfNb5 octahedra, and edges with twelve NHfNb5 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1653445
title: Materials Data on Li3Fe2Co3O10 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: 10.17188/1653446
title: Materials Data on NdCuSn by Materials Project

description: NdCuSn is hexagonal omega structure-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Nd is bonded to six equivalent Cu and six equivalent Sn atoms to form a mixture of edge and face-sharing NdCu6Sn6 cuboctahedra. All Nd–Cu bond lengths are 3.29 Å. All Nd–Sn bond lengths are 3.29 Å. Cu is bonded in a 9-coordinate geometry to six equivalent Nd and three equivalent Sn atoms. All Cu–Sn bond lengths are 2.64 Å. Sn is bonded in a 9-coordinate geometry to six equivalent Nd and three equivalent Cu atoms.
DOI: 10.17188/1653447
title: Materials Data on Li5Mn(CoO4)2 by Materials Project

description: Li5Mn(CoO4)2 is Caswellsilverite-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent LiO6 octahedra, corners with three equivalent CoO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are three shorter (2.04 Å) and three longer (2.27 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent MnO6 octahedra, corners with three equivalent CoO6 octahedra, edges with three equivalent MnO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with six equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–10°. There are three shorter (2.04 Å) and three longer (2.28 Å) Li–O bond lengths. In the third Li1+ site, Li1+ is bonded to six equivalent O2- atoms to form a mixture of edge and corner-sharing LiO6 octahedra. The corner-sharing octahedral tilt angles are 3°. All Li–O bond lengths are 2.13 Å. Mn7+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 10°. All Mn–O bond lengths are 2.01 Å. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. There are three shorter (2.00 Å) and three longer (2.06 Å) Co–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to six Li1+ atoms to form a mixture of edge and corner-sharing OLi6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the second O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co2+ atoms to form OLi3Co3 octahedra that share corners with six OLi3Mn3 octahedra and edges with twelve OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. In the third O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Mn7+ atoms to form a mixture of edge and corner-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the fourth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co2+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 3–8°.
DOI: 10.17188/1653448
title: Materials Data on Co2H34N12Cl3O10 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: 10.17188/1653449
title: Materials Data on PmGdHg2 by Materials Project

description: GdPmHg2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Gd is bonded in a body-centered cubic geometry to eight equivalent Hg atoms. All Gd–Hg bond lengths are 3.29 Å. Pm is bonded in a body-centered cubic geometry to eight equivalent Hg atoms. All Pm–Hg bond lengths are 3.29 Å. Hg is bonded in a body-centered cubic geometry to four equivalent Gd and four equivalent Pm atoms.
DOI: 10.17188/1653450
title: Materials Data on Li6VSb3(PO4)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: 10.17188/1653451
title: Materials Data on La5Ru2 by Materials Project

description: La5Ru2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent La sites. In the first La site, La is bonded in a 2-coordinate geometry to three equivalent Ru atoms. There are a spread of La–Ru bond distances ranging from 2.72–3.64 Å. In the second La site, La is bonded to four equivalent Ru atoms to form distorted edge-sharing LaRu4 tetrahedra. All La–Ru bond lengths are 3.06 Å. In the third La site, La is bonded in a 3-coordinate geometry to three equivalent Ru atoms. There are a spread of La–Ru bond distances ranging from 2.89–3.29 Å. Ru is bonded in a 7-coordinate geometry to eight La atoms.
DOI: 10.17188/1653452
title: Materials Data on Rb3CrF6 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: 10.17188/1653453
title: Materials Data on K3Ga by Materials Project

description: K3Ga is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 4-coordinate geometry to four equivalent K and four equivalent Ga atoms. All K–K bond lengths are 3.93 Å. All K–Ga bond lengths are 3.93 Å. In the second K site, K is bonded in a body-centered cubic geometry to eight equivalent K atoms. Ga is bonded in a body-centered cubic geometry to eight equivalent K atoms.
DOI: 10.17188/1653454
title: Materials Data on Rb3LuV2O8 by Materials Project

description: Rb3LuV2O8 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 2.74–3.37 Å. In the second Rb1+ site, Rb1+ is bonded to twelve O2- atoms to form RbO12 cuboctahedra that share edges with six equivalent RbO12 cuboctahedra, edges with six equivalent VO4 tetrahedra, and faces with two equivalent LuO6 octahedra. There are six shorter (3.22 Å) and six longer (3.50 Å) Rb–O bond lengths. Lu3+ is bonded to six equivalent O2- atoms to form LuO6 octahedra that share corners with six equivalent VO4 tetrahedra and faces with two equivalent RbO12 cuboctahedra. All Lu–O bond lengths are 2.23 Å. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three equivalent LuO6 octahedra and edges with three equivalent RbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 16°. There is one shorter (1.69 Å) and three longer (1.77 Å) V–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four Rb1+ and one V5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Rb1+, one Lu3+, and one V5+ atom.
DOI: 10.17188/1653455
title: Materials Data on Li7Mn4CoO12 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: 10.17188/1653456
title: Materials Data on La7Rh3 by Materials Project

description: La7Rh3 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are three inequivalent La sites. In the first La site, La is bonded in a distorted trigonal non-coplanar geometry to three equivalent Rh atoms. All La–Rh bond lengths are 2.90 Å. In the second La site, La is bonded in a distorted water-like geometry to two equivalent Rh atoms. Both La–Rh bond lengths are 2.95 Å. In the third La site, La is bonded in a 3-coordinate geometry to three equivalent Rh atoms. There are one shorter (2.89 Å) and two longer (3.05 Å) La–Rh bond lengths. Rh is bonded in a 6-coordinate geometry to six La atoms.
DOI: 10.17188/1653457
title: Materials Data on Pr2Mn22C3 by Materials Project

description: Pr2Mn22C3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Pr is bonded in a distorted T-shaped geometry to six Mn and three C atoms. There are a spread of Pr–Mn bond distances ranging from 3.14–3.30 Å. There are two shorter (2.62 Å) and one longer (2.66 Å) Pr–C bond lengths. There are eight inequivalent Mn sites. In the first Mn site, Mn is bonded in a single-bond geometry to four Mn and one C atom. There are a spread of Mn–Mn bond distances ranging from 2.40–2.66 Å. The Mn–C bond length is 1.87 Å. In the second Mn site, Mn is bonded in a single-bond geometry to five Mn and one C atom. There are a spread of Mn–Mn bond distances ranging from 2.37–2.69 Å. The Mn–C bond length is 1.87 Å. In the third Mn site, Mn is bonded to two equivalent Pr and ten Mn atoms to form distorted MnPr2Mn10 cuboctahedra that share corners with two equivalent MnPr2Mn10 cuboctahedra, corners with six CPr2Mn4 octahedra, an edgeedge with one CPr2Mn4 octahedra, faces with four equivalent MnPr2Mn10 cuboctahedra, and a faceface with one CPr2Mn4 octahedra. The corner-sharing octahedra tilt angles range from 24–71°. There are a spread of Mn–Mn bond distances ranging from 2.40–2.68 Å. In the fourth Mn site, Mn is bonded in a single-bond geometry to five Mn and one C atom. There are two shorter (2.42 Å) and one longer (2.73 Å) Mn–Mn bond lengths. The Mn–C bond length is 1.87 Å. In the fifth Mn site, Mn is bonded in a 12-coordinate geometry to ten Mn atoms. Both Mn–Mn bond lengths are 2.69 Å. In the sixth Mn site, Mn is bonded in a 12-coordinate geometry to ten Mn atoms. Both Mn–Mn bond lengths are 2.60 Å. In the seventh Mn site, Mn is bonded in a 12-coordinate geometry to ten Mn atoms. Both Mn–Mn bond lengths are 2.65 Å. In the eighth Mn site, Mn is bonded in a 11-coordinate geometry to two equivalent Pr and twelve Mn atoms. There are two inequivalent C sites. In the first C site, C is bonded to two equivalent Pr and four Mn atoms to form distorted CPr2Mn4 octahedra that share corners with six equivalent MnPr2Mn10 cuboctahedra, corners with four CPr2Mn4 octahedra, edges with two equivalent MnPr2Mn10 cuboctahedra, and faces with two equivalent MnPr2Mn10 cuboctahedra. The corner-sharing octahedra tilt angles range from 36–85°. In the second C site, C is bonded to two equivalent Pr and four equivalent Mn atoms to form distorted CPr2Mn4 octahedra that share corners with twelve equivalent MnPr2Mn10 cuboctahedra and corners with four equivalent CPr2Mn4 octahedra. The corner-sharing octahedral tilt angles are 85°.
DOI: 10.17188/1653458
title: Materials Data on RbLi(C2N3)2 by Materials Project

description: RbLi(C2N3)2 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to eight equivalent N3- atoms. All Rb–N bond lengths are 3.16 Å. Li1+ is bonded in a tetrahedral geometry to four equivalent N3- atoms. All Li–N bond lengths are 2.06 Å. C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.30 Å) C–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 120 degrees geometry to two equivalent C4+ atoms. In the second N3- site, N3- is bonded in a distorted bent 150 degrees geometry to two equivalent Rb1+, one Li1+, and one C4+ atom.
DOI: 10.17188/1653459
title: Materials Data on CuBrO2 by Materials Project

description: CuO2Br crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Cu is bonded to six equivalent O atoms to form edge-sharing CuO6 octahedra. All Cu–O bond lengths are 2.08 Å. O is bonded to three equivalent Cu and one Br atom to form a mixture of edge and corner-sharing OCu3Br tetrahedra. The O–Br bond length is 2.00 Å. Br is bonded in a linear geometry to two equivalent O atoms.
DOI: 10.17188/1653460
title: Materials Data on LiLa2Co2Sb2(PbO6)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: 10.17188/1653461
title: Materials Data on BaLi2Pb by Materials Project

description: Li2BaPb crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Li2BaPb ribbons oriented in the (1, 0, 0) direction. Li is bonded in a distorted linear geometry to one Ba and one Pb atom. The Li–Ba bond length is 3.61 Å. The Li–Pb bond length is 2.68 Å. Ba is bonded in a linear geometry to two equivalent Li atoms. Pb is bonded in a linear geometry to two equivalent Li atoms.
DOI: 10.17188/1653462
title: Materials Data on Nd3Bi4Au3 by Materials Project

description: Nd3Au3Bi4 crystallizes in the cubic I-43d space group. The structure is three-dimensional. Nd is bonded in a 12-coordinate geometry to four equivalent Au and eight equivalent Bi atoms. All Nd–Au bond lengths are 3.17 Å. There are four shorter (3.53 Å) and four longer (3.63 Å) Nd–Bi bond lengths. Au is bonded in a 8-coordinate geometry to four equivalent Nd and four equivalent Bi atoms. All Au–Bi bond lengths are 2.91 Å. Bi is bonded in a 3-coordinate geometry to six equivalent Nd and three equivalent Au atoms.
DOI: 10.17188/1653463
title: Materials Data on CoO2 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: 10.17188/1653464
title: Materials Data on PmSmTl2 by Materials Project

description: SmPmTl2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sm is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All Sm–Tl bond lengths are 3.35 Å. Pm is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All Pm–Tl bond lengths are 3.35 Å. Tl is bonded in a body-centered cubic geometry to four equivalent Sm and four equivalent Pm atoms.
DOI: 10.17188/1653465
title: Materials Data on DyAlCu by Materials Project

description: DyCuAl crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Dy is bonded in a 5-coordinate geometry to five Cu and six equivalent Al atoms. There are one shorter (2.91 Å) and four longer (2.93 Å) Dy–Cu bond lengths. There are two shorter (3.19 Å) and four longer (3.24 Å) Dy–Al bond lengths. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 9-coordinate geometry to three equivalent Dy and six equivalent Al atoms. All Cu–Al bond lengths are 2.62 Å. In the second Cu site, Cu is bonded in a 9-coordinate geometry to six equivalent Dy and three equivalent Al atoms. All Cu–Al bond lengths are 2.75 Å. Al is bonded in a 12-coordinate geometry to six equivalent Dy, four Cu, and two equivalent Al atoms. Both Al–Al bond lengths are 2.87 Å.