cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1753212
title: Materials Data on UGaCo by Materials Project

description: UCoGa crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent U sites. In the first U site, U is bonded in a 11-coordinate geometry to five Co and six Ga atoms. There are one shorter (2.78 Å) and four longer (2.82 Å) U–Co bond lengths. There are two shorter (2.98 Å) and four longer (3.13 Å) U–Ga bond lengths. In the second U site, U is bonded in a 5-coordinate geometry to five Co and six Ga atoms. There are a spread of U–Co bond distances ranging from 2.76–2.83 Å. There are a spread of U–Ga bond distances ranging from 3.00–3.15 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 9-coordinate geometry to six U and three Ga atoms. All Co–Ga bond lengths are 2.56 Å. In the second Co site, Co is bonded in a 9-coordinate geometry to three U and six Ga atoms. There are two shorter (2.53 Å) and four longer (2.55 Å) Co–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to six U, four Co, and two equivalent Ga atoms to form a mixture of distorted face, edge, and corner-sharing GaU6Ga2Co4 cuboctahedra. Both Ga–Ga bond lengths are 2.71 Å. In the second Ga site, Ga is bonded to six U, four Co, and two Ga atoms to form a mixture of distorted face, edge, and corner-sharing GaU6Ga2Co4 cuboctahedra. The Ga–Ga bond length is 2.72 Å.
DOI: 10.17188/1753213
title: Materials Data on Ba3Y2N4 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: 10.17188/1753214
title: Materials Data on BaSr4(FeO3)5 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: 10.17188/1753215
title: Materials Data on Sr2YMn2O7 by Materials Project

description: Sr2YMn2O7 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, and faces with eight MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.56–3.05 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.38–3.08 Å. Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.27–2.81 Å. There are two inequivalent Mn+3.50+ sites. In the first Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five equivalent MnO6 octahedra and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 7–16°. There are a spread of Mn–O bond distances ranging from 1.94–2.00 Å. In the second Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five equivalent MnO6 octahedra and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 7–16°. There are a spread of Mn–O bond distances ranging from 1.96–2.09 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sr2+, one Y3+, and one Mn+3.50+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, three equivalent Y3+, and one Mn+3.50+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+, one Y3+, and two Mn+3.50+ atoms. In the fourth O2- site, O2- is bonded to three Sr2+, one Y3+, and two Mn+3.50+ atoms to form a mixture of distorted edge, face, and corner-sharing OSr3YMn2 octahedra. The corner-sharing octahedral tilt angles are 62°. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Sr2+ and two Mn+3.50+ atoms.
DOI: 10.17188/1753216
title: Materials Data on P2PbO8 by Materials Project

description: PbP2O8 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one PbP2O8 sheet oriented in the (0, -1, 1) direction. Pb is bonded to six O atoms to form PbO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Pb–O bond distances ranging from 2.14–2.22 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent PbO6 octahedra. The corner-sharing octahedra tilt angles range from 27–45°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent PbO6 octahedra. The corner-sharing octahedra tilt angles range from 38–44°. There are a spread of P–O bond distances ranging from 1.52–1.68 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one Pb and one P atom. In the second O site, O is bonded in a single-bond geometry to one P atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Pb and one P atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Pb and one P atom. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one Pb and one P atom. In the sixth O site, O is bonded in a 2-coordinate geometry to one Pb and one P atom. In the seventh O site, O is bonded in a distorted single-bond geometry to one P atom. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to one Pb and one P atom.
DOI: 10.17188/1753217
title: Materials Data on KMnCl3O2 by Materials Project

description: KMnO2Cl3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. K is bonded in a 9-coordinate geometry to two O and seven Cl atoms. There are one shorter (3.03 Å) and one longer (3.07 Å) K–O bond lengths. There are a spread of K–Cl bond distances ranging from 3.22–3.43 Å. Mn is bonded in a 6-coordinate geometry to two O and four Cl atoms. Both Mn–O bond lengths are 1.72 Å. There are a spread of Mn–Cl bond distances ranging from 2.27–2.63 Å. There are two inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one K and one Mn atom. In the second O site, O is bonded in a single-bond geometry to one K and one Mn atom. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded in a 4-coordinate geometry to two equivalent K and two equivalent Mn atoms. In the second Cl site, Cl is bonded in a distorted single-bond geometry to two equivalent K and one Mn atom. In the third Cl site, Cl is bonded in a distorted see-saw-like geometry to three equivalent K and one Mn atom.
DOI: 10.17188/1753219
title: Materials Data on LiVO3 by Materials Project

description: LiVO3 is Ilmenite-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four VO6 octahedra, edges with three equivalent LiO6 octahedra, and edges with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 12–24°. There are a spread of Li–O bond distances ranging from 2.07–2.23 Å. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four equivalent LiO6 octahedra, edges with three equivalent VO6 octahedra, and edges with four equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 12–24°. There are a spread of V–O bond distances ranging from 1.86–1.94 Å. In the second V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four equivalent LiO6 octahedra, edges with three equivalent VO6 octahedra, and edges with four equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 12–24°. There are a spread of V–O bond distances ranging from 1.85–1.93 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+ and two V5+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+ and two V5+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+ and two V5+ atoms.
DOI: 10.17188/1753220
title: Materials Data on V(CdN)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: 10.17188/1753222
title: Materials Data on Li2Fe3BiO8 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: 10.17188/1753224
title: Materials Data on Yb2ZnIn by Materials Project

description: Yb2ZnIn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Yb is bonded in a body-centered cubic geometry to four equivalent Zn and four equivalent In atoms. All Yb–Zn bond lengths are 3.23 Å. All Yb–In bond lengths are 3.23 Å. Zn is bonded in a body-centered cubic geometry to eight equivalent Yb atoms. In is bonded in a body-centered cubic geometry to eight equivalent Yb atoms.
DOI: 10.17188/1753225
title: Materials Data on YMg2Cr3S8 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: 10.17188/1753226
title: Materials Data on ZrSiO2 by Materials Project

description: ZrSiO2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Zr is bonded to six equivalent O atoms to form distorted edge-sharing ZrO6 octahedra. There are two shorter (2.22 Å) and four longer (2.25 Å) Zr–O bond lengths. Si is bonded in a square co-planar geometry to four equivalent O atoms. All Si–O bond lengths are 2.35 Å. O is bonded to three equivalent Zr and two equivalent Si atoms to form a mixture of distorted edge and corner-sharing OZr3Si2 trigonal bipyramids.
DOI: 10.17188/1753227
title: Materials Data on LiGe2Ir by Materials Project

description: LiIrGe2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded in a distorted body-centered cubic geometry to six equivalent Ir and eight equivalent Ge atoms. All Li–Ir bond lengths are 3.08 Å. All Li–Ge bond lengths are 2.67 Å. Ir is bonded in a 8-coordinate geometry to six equivalent Li and eight equivalent Ge atoms. All Ir–Ge bond lengths are 2.67 Å. Ge is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Ir atoms.
DOI: 10.17188/1753228
title: Materials Data on CrN2 by Materials Project

description: CrN2 is quartz (beta) structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Cr6+ sites. In the first Cr6+ site, Cr6+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There are a spread of Cr–N bond distances ranging from 1.69–1.79 Å. In the second Cr6+ site, Cr6+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There are a spread of Cr–N bond distances ranging from 1.68–1.79 Å. In the third Cr6+ site, Cr6+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There are a spread of Cr–N bond distances ranging from 1.68–1.78 Å. There are six inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 150 degrees geometry to two Cr6+ atoms. In the second N3- site, N3- is bonded in a bent 150 degrees geometry to two Cr6+ atoms. In the third N3- site, N3- is bonded in a bent 150 degrees geometry to two Cr6+ atoms. In the fourth N3- site, N3- is bonded in a bent 150 degrees geometry to two Cr6+ atoms. In the fifth N3- site, N3- is bonded in a bent 150 degrees geometry to two Cr6+ atoms. In the sixth N3- site, N3- is bonded in a bent 150 degrees geometry to two Cr6+ atoms.
DOI: 10.17188/1753229
title: Materials Data on Li6Mn5Fe(BO3)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: 10.17188/1753231
title: Materials Data on Mn2F7 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: 10.17188/1753233
title: Materials Data on Ba3Nb2CdO9 by Materials Project

description: Ba3Nb2CdO9 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with two equivalent CdO6 octahedra, and faces with six equivalent NbO6 octahedra. There are six shorter (2.95 Å) and six longer (2.99 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with three equivalent CdO6 octahedra, and faces with five equivalent NbO6 octahedra. There are nine shorter (2.99 Å) and three longer (3.08 Å) Ba–O bond lengths. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three equivalent NbO6 octahedra, corners with three equivalent CdO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are three shorter (1.94 Å) and three longer (2.13 Å) Nb–O bond lengths. Cd2+ is bonded to six equivalent O2- atoms to form CdO6 octahedra that share corners with six equivalent NbO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 4°. All Cd–O bond lengths are 2.28 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Nb5+, and one Cd2+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Nb5+ atoms.
DOI: 10.17188/1753234
title: Materials Data on LiFeOF 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: 10.17188/1753235
title: Materials Data on Sm6Ti4Al43 by Materials Project

description: Sm6Ti4Al43 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Sm is bonded in a 6-coordinate geometry to one Sm, one Ti, and fifteen Al atoms. The Sm–Sm bond length is 3.53 Å. The Sm–Ti bond length is 3.54 Å. There are a spread of Sm–Al bond distances ranging from 3.12–3.52 Å. There are two inequivalent Ti sites. In the first Ti site, Ti is bonded to twelve Al atoms to form TiAl12 cuboctahedra that share edges with six equivalent AlTi2Al10 cuboctahedra. There are six shorter (2.72 Å) and six longer (2.87 Å) Ti–Al bond lengths. In the second Ti site, Ti is bonded in a 12-coordinate geometry to two equivalent Sm and ten Al atoms. There are a spread of Ti–Al bond distances ranging from 2.63–2.73 Å. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to one Sm, two Ti, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.77–3.03 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent Sm, one Ti, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.78–3.01 Å. In the third Al site, Al is bonded in a 10-coordinate geometry to four equivalent Sm and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.82–3.16 Å. In the fourth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Sm, one Ti, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.78–3.05 Å. In the fifth Al site, Al is bonded in a 10-coordinate geometry to two equivalent Sm, one Ti, and seven Al atoms. There are two shorter (2.85 Å) and one longer (2.90 Å) Al–Al bond lengths. In the sixth Al site, Al is bonded to two equivalent Ti and ten Al atoms to form distorted AlTi2Al10 cuboctahedra that share corners with four equivalent AlSm3Al9 cuboctahedra, edges with two equivalent TiAl12 cuboctahedra, and faces with two equivalent AlTi2Al10 cuboctahedra. Both Al–Al bond lengths are 2.82 Å. In the seventh Al site, Al is bonded to three equivalent Sm and nine Al atoms to form AlSm3Al9 cuboctahedra that share corners with six AlTi2Al10 cuboctahedra and faces with two equivalent AlSm3Al9 cuboctahedra.
DOI: 10.17188/1753236
title: Materials Data on Re6Se7Br4 by Materials Project

description: Re6Se7Br4 crystallizes in the trigonal R3c space group. The structure is three-dimensional. there are two inequivalent Re3+ sites. In the first Re3+ site, Re3+ is bonded to four Se2- and one Br1- atom to form ReSe4Br square pyramids that share a cornercorner with one ReSe3Br2 square pyramid and edges with four ReSe4Br square pyramids. There are a spread of Re–Se bond distances ranging from 2.53–2.55 Å. The Re–Br bond length is 2.66 Å. In the second Re3+ site, Re3+ is bonded to three Se2- and two Br1- atoms to form a mixture of edge and corner-sharing ReSe3Br2 square pyramids. There are a spread of Re–Se bond distances ranging from 2.50–2.56 Å. There are one shorter (2.65 Å) and one longer (2.66 Å) Re–Br bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 8-coordinate geometry to three Re3+ atoms. In the second Se2- site, Se2- is bonded in a 8-coordinate geometry to three Re3+ atoms. In the third Se2- site, Se2- is bonded in a 9-coordinate geometry to three equivalent Re3+ atoms. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a bent 120 degrees geometry to two Re3+ atoms. In the second Br1- site, Br1- is bonded in a 6-coordinate geometry to three equivalent Re3+ atoms.
DOI: 10.17188/1753238
title: Materials Data on Li2NiSn(PO4)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: 10.17188/1753239
title: Materials Data on NaMn3F10 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: 10.17188/1753240
title: Materials Data on Mn2CrNi3(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: 10.17188/1753241
title: Materials Data on Co3Te(MoO7)6 by Materials Project

description: (CoO6)3Te(MoO4)6 is T-50 Boron-derived structured and crystallizes in the trigonal R-3c space group. The structure is zero-dimensional and consists of eighteen cobalt;hexahydrate molecules and six Te(MoO4)6 clusters. In each Te(MoO4)6 cluster, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.36 Å. Te is bonded in an octahedral geometry to six equivalent O atoms. All Te–O bond lengths are 1.95 Å. There are four inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Mo atom. In the second O site, O is bonded in a bent 120 degrees geometry to two equivalent Mo atoms. In the third O site, O is bonded in a single-bond geometry to one Mo atom. In the fourth O site, O is bonded in a distorted trigonal non-coplanar geometry to two equivalent Mo and one Te atom.
DOI: 10.17188/1753242
title: Materials Data on MgSi2 by Materials Project

description: MgSi2 is Magnesium tetraboride-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to nine Si atoms. There are a spread of Mg–Si bond distances ranging from 2.82–3.14 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Mg and ten Si atoms. There are one shorter (3.18 Å) and one longer (3.20 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.81–3.24 Å. In the third Mg site, Mg is bonded in a 6-coordinate geometry to two equivalent Mg and eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.65–3.23 Å. In the fourth Mg site, Mg is bonded in a 7-coordinate geometry to nine Si atoms. There are a spread of Mg–Si bond distances ranging from 2.68–3.15 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. There are two shorter (2.44 Å) and one longer (2.51 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.44–2.60 Å. In the third Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.40–2.53 Å. In the fourth Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.41–2.46 Å. In the fifth Si site, Si is bonded in a 6-coordinate geometry to four Mg and five Si atoms. There are one shorter (2.84 Å) and one longer (2.86 Å) Si–Si bond lengths. In the sixth Si site, Si is bonded in a 9-coordinate geometry to four Mg and five Si atoms. In the seventh Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. In the eighth Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms.
DOI: 10.17188/1753243
title: Materials Data on Mg(Mn5N4)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