cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1751875
title: Materials Data on Hf3Hg by Materials Project

description: Hf3Hg is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded to eight Hf and four equivalent Hg atoms to form distorted HfHf8Hg4 cuboctahedra that share corners with twelve equivalent HfHf8Hg4 cuboctahedra, edges with eight equivalent HfHf8Hg4 cuboctahedra, edges with eight equivalent HgHf12 cuboctahedra, faces with four equivalent HgHf12 cuboctahedra, and faces with ten equivalent HfHf8Hg4 cuboctahedra. There are four shorter (3.07 Å) and four longer (3.15 Å) Hf–Hf bond lengths. All Hf–Hg bond lengths are 3.15 Å. In the second Hf site, Hf is bonded in a distorted square co-planar geometry to eight equivalent Hf and four equivalent Hg atoms. All Hf–Hg bond lengths are 3.07 Å. Hg is bonded to twelve Hf atoms to form HgHf12 cuboctahedra that share corners with four equivalent HgHf12 cuboctahedra, edges with eight equivalent HgHf12 cuboctahedra, edges with sixteen equivalent HfHf8Hg4 cuboctahedra, faces with four equivalent HgHf12 cuboctahedra, and faces with eight equivalent HfHf8Hg4 cuboctahedra.
DOI: 10.17188/1751876
title: Materials Data on NdSi2Ir3 by Materials Project

description: NdIr3Si2 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Nd is bonded in a 12-coordinate geometry to two equivalent Nd, twelve Ir, and six equivalent Si atoms. Both Nd–Nd bond lengths are 3.65 Å. There are a spread of Nd–Ir bond distances ranging from 3.18–3.55 Å. There are a spread of Nd–Si bond distances ranging from 3.18–3.37 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 12-coordinate geometry to four equivalent Nd and four equivalent Si atoms. All Ir–Si bond lengths are 2.48 Å. In the second Ir site, Ir is bonded in a 4-coordinate geometry to four equivalent Nd and four equivalent Si atoms. There are two shorter (2.44 Å) and two longer (2.46 Å) Ir–Si bond lengths. Si is bonded in a 10-coordinate geometry to three equivalent Nd and six Ir atoms.
DOI: 10.17188/1751878
title: Materials Data on BaFe4O7 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: 10.17188/1751880
title: Materials Data on K3Bi2 by Materials Project

description: K3Bi2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 6-coordinate geometry to six equivalent Bi atoms. There are a spread of K–Bi bond distances ranging from 3.62–4.00 Å. In the second K site, K is bonded in a 6-coordinate geometry to six equivalent Bi atoms. There are a spread of K–Bi bond distances ranging from 3.73–4.01 Å. Bi is bonded in a 10-coordinate geometry to nine K and one Bi atom. The Bi–Bi bond length is 3.02 Å.
DOI: 10.17188/1751881
title: Materials Data on Rb2MnO4 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: 10.17188/1751882
title: Materials Data on SrCaAl4 by Materials Project

description: SrCaAl4 is Cubic Laves-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Sr is bonded in a 12-coordinate geometry to four equivalent Ca and twelve equivalent Al atoms. All Sr–Ca bond lengths are 3.53 Å. All Sr–Al bond lengths are 3.38 Å. Ca is bonded in a 12-coordinate geometry to four equivalent Sr and twelve equivalent Al atoms. All Ca–Al bond lengths are 3.38 Å. Al is bonded to three equivalent Sr, three equivalent Ca, and six equivalent Al atoms to form a mixture of face, edge, and corner-sharing AlSr3Ca3Al6 cuboctahedra. There are three shorter (2.88 Å) and three longer (2.89 Å) Al–Al bond lengths.
DOI: 10.17188/1751884
title: Materials Data on LiFe2F5 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: 10.17188/1751885
title: Materials Data on V6O5F19 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: 10.17188/1751886
title: Materials Data on V5Si2B by Materials Project

description: V5BSi2 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent V+2.20+ sites. In the first V+2.20+ site, V+2.20+ is bonded to two equivalent B3- and four equivalent Si4- atoms to form VSi4B2 octahedra that share corners with six equivalent VSi4B2 octahedra, corners with sixteen equivalent VVSi3B2 pentagonal pyramids, and faces with eight equivalent VVSi3B2 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 0–50°. Both V–B bond lengths are 2.70 Å. All V–Si bond lengths are 2.36 Å. In the second V+2.20+ site, V+2.20+ is bonded to one V+2.20+, two equivalent B3-, and three equivalent Si4- atoms to form distorted VVSi3B2 pentagonal pyramids that share corners with four equivalent VSi4B2 octahedra, corners with twelve equivalent VVSi3B2 pentagonal pyramids, edges with seven equivalent VVSi3B2 pentagonal pyramids, faces with two equivalent VSi4B2 octahedra, and a faceface with one VVSi3B2 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 45–66°. The V–V bond length is 2.42 Å. Both V–B bond lengths are 2.46 Å. There are one shorter (2.42 Å) and two longer (2.51 Å) V–Si bond lengths. B3- is bonded in a 10-coordinate geometry to ten V+2.20+ atoms. Si4- is bonded in a 9-coordinate geometry to eight V+2.20+ and one Si4- atom. The Si–Si bond length is 2.29 Å.
DOI: 10.17188/1751887
title: Materials Data on PrFeSb3 by Materials Project

description: PrFeSb3 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to nine Sb2- atoms. There are a spread of Pr–Sb bond distances ranging from 3.24–3.47 Å. In the second Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to nine Sb2- atoms. There are a spread of Pr–Sb bond distances ranging from 3.25–3.36 Å. Fe3+ is bonded to six Sb2- atoms to form a mixture of corner, edge, and face-sharing FeSb6 octahedra. The corner-sharing octahedra tilt angles range from 41–43°. There are a spread of Fe–Sb bond distances ranging from 2.60–2.69 Å. There are five inequivalent Sb2- sites. In the first Sb2- site, Sb2- is bonded in a 6-coordinate geometry to four Pr3+ and two equivalent Fe3+ atoms. In the second Sb2- site, Sb2- is bonded in a 5-coordinate geometry to one Pr3+, four equivalent Fe3+, and one Sb2- atom. The Sb–Sb bond length is 3.10 Å. In the third Sb2- site, Sb2- is bonded in a 4-coordinate geometry to one Pr3+ and four equivalent Fe3+ atoms. In the fourth Sb2- site, Sb2- is bonded in a 7-coordinate geometry to four Pr3+, two equivalent Fe3+, and one Sb2- atom. In the fifth Sb2- site, Sb2- is bonded in a 8-coordinate geometry to four Pr3+ and four equivalent Sb2- atoms. There are a spread of Sb–Sb bond distances ranging from 3.02–3.09 Å.
DOI: 10.17188/1751888
title: Materials Data on Sb8Cl2O11 by Materials Project

description: Sb8O11Cl2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Sb8O11Cl2 sheet oriented in the (0, 0, 1) direction. there are four inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.00–2.25 Å. In the second Sb3+ site, Sb3+ is bonded in a 2-coordinate geometry to two O2- and one Cl1- atom. There is one shorter (1.98 Å) and one longer (2.00 Å) Sb–O bond length. The Sb–Cl bond length is 2.55 Å. In the third Sb3+ site, Sb3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are two shorter (2.00 Å) and one longer (2.01 Å) Sb–O bond lengths. In the fourth Sb3+ site, Sb3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.01–2.25 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Sb3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sb3+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Sb3+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two Sb3+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to two equivalent Sb3+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two Sb3+ atoms. Cl1- is bonded in a single-bond geometry to one Sb3+ atom.
DOI: 10.17188/1751891
title: Materials Data on Ca7SnN6 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: 10.17188/1751892
title: Materials Data on Mg4Si3 by Materials Project

description: Mg4Si3 is Magnesium tetraboride-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Mg sites. In the first Mg site, Mg is bonded in a 5-coordinate geometry to one Mg and six Si atoms. The Mg–Mg bond length is 2.99 Å. There are a spread of Mg–Si bond distances ranging from 2.76–3.17 Å. In the second Mg site, Mg is bonded in a 6-coordinate geometry to one Mg and seven Si atoms. The Mg–Mg bond length is 3.09 Å. There are a spread of Mg–Si bond distances ranging from 2.77–3.18 Å. In the third Mg site, Mg is bonded in a 4-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.65–2.99 Å. In the fourth Mg site, Mg is bonded in a 3-coordinate geometry to one Mg and three Si atoms. The Mg–Mg bond length is 3.26 Å. There are a spread of Mg–Si bond distances ranging from 2.79–2.99 Å. In the fifth Mg site, Mg is bonded in a 4-coordinate geometry to one Mg and five Si atoms. The Mg–Mg bond length is 3.09 Å. There are a spread of Mg–Si bond distances ranging from 2.83–3.13 Å. In the sixth Mg site, Mg is bonded in a 3-coordinate geometry to one Mg and four Si atoms. The Mg–Mg bond length is 3.15 Å. There are a spread of Mg–Si bond distances ranging from 2.69–3.11 Å. In the seventh Mg site, Mg is bonded in a 12-coordinate geometry to five Mg and seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.72–3.21 Å. In the eighth Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.80–3.12 Å. There are six inequivalent Si sites. In the first Si site, Si is bonded in a 8-coordinate geometry to seven Mg and one Si atom. The Si–Si bond length is 2.46 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. The Si–Si bond length is 2.65 Å. In the third Si site, Si is bonded in a 7-coordinate geometry to seven Mg and one Si atom. The Si–Si bond length is 2.44 Å. In the fourth Si site, Si is bonded in a 8-coordinate geometry to seven Mg and one Si atom. The Si–Si bond length is 2.44 Å. In the fifth Si site, Si is bonded in a 8-coordinate geometry to eight Mg atoms. In the sixth Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms.
DOI: 10.17188/1751893
title: Materials Data on Eu2ZnAg by Materials Project

description: Eu2AgZn 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 four equivalent Ag and four equivalent Zn atoms. All Eu–Ag bond lengths are 3.30 Å. All Eu–Zn bond lengths are 3.30 Å. Ag is bonded in a body-centered cubic geometry to eight equivalent Eu atoms. Zn is bonded in a body-centered cubic geometry to eight equivalent Eu atoms.
DOI: 10.17188/1751894
title: Materials Data on Y2Mg by Materials Project

description: MgY2 is beta-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Mg is bonded to two equivalent Mg and ten Y atoms to form distorted MgY10Mg2 cuboctahedra that share corners with six equivalent MgY10Mg2 cuboctahedra, corners with twelve YY7Mg5 cuboctahedra, edges with eight equivalent YY7Mg5 cuboctahedra, edges with ten equivalent MgY10Mg2 cuboctahedra, faces with four equivalent MgY10Mg2 cuboctahedra, and faces with sixteen YY7Mg5 cuboctahedra. Both Mg–Mg bond lengths are 3.49 Å. There are a spread of Mg–Y bond distances ranging from 3.39–3.55 Å. There are three inequivalent Y sites. In the first Y site, Y is bonded to five equivalent Mg and seven Y atoms to form YY7Mg5 cuboctahedra that share corners with six equivalent MgY10Mg2 cuboctahedra, corners with twelve equivalent YY7Mg5 cuboctahedra, edges with four equivalent MgY10Mg2 cuboctahedra, edges with fourteen YY7Mg5 cuboctahedra, faces with eight equivalent MgY10Mg2 cuboctahedra, and faces with twelve YY7Mg5 cuboctahedra. There are a spread of Y–Y bond distances ranging from 3.43–3.57 Å. In the second Y site, Y is bonded to five equivalent Mg and seven Y atoms to form YY7Mg5 cuboctahedra that share corners with six equivalent MgY10Mg2 cuboctahedra, corners with twelve YY7Mg5 cuboctahedra, edges with four equivalent MgY10Mg2 cuboctahedra, edges with fourteen YY7Mg5 cuboctahedra, faces with eight equivalent MgY10Mg2 cuboctahedra, and faces with twelve YY7Mg5 cuboctahedra. Both Y–Y bond lengths are 3.43 Å. In the third Y site, Y is bonded to five equivalent Mg and seven Y atoms to form YY7Mg5 cuboctahedra that share corners with six equivalent MgY10Mg2 cuboctahedra, corners with twelve YY7Mg5 cuboctahedra, edges with four equivalent MgY10Mg2 cuboctahedra, edges with fourteen YY7Mg5 cuboctahedra, faces with eight equivalent MgY10Mg2 cuboctahedra, and faces with twelve YY7Mg5 cuboctahedra.
DOI: 10.17188/1751895
title: Materials Data on La2NiSn4 by Materials Project

description: La2NiSn4 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 10-coordinate geometry to ten Sn atoms. There are a spread of La–Sn bond distances ranging from 3.31–3.58 Å. In the second La site, La is bonded in a 4-coordinate geometry to four equivalent Ni and ten Sn atoms. There are two shorter (3.52 Å) and two longer (3.55 Å) La–Ni bond lengths. There are a spread of La–Sn bond distances ranging from 3.37–3.67 Å. Ni is bonded in a 5-coordinate geometry to four equivalent La and five Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.50–2.60 Å. There are four inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to six La, one Ni, and two equivalent Sn atoms. Both Sn–Sn bond lengths are 2.92 Å. In the second Sn site, Sn is bonded in a 8-coordinate geometry to six La and two equivalent Sn atoms. In the third Sn site, Sn is bonded in a 10-coordinate geometry to four La, two equivalent Ni, and four equivalent Sn atoms. There are two shorter (3.20 Å) and two longer (3.22 Å) Sn–Sn bond lengths. In the fourth Sn site, Sn is bonded in a 10-coordinate geometry to four La, two equivalent Ni, and four equivalent Sn atoms.
DOI: 10.17188/1751896
title: Materials Data on Al2PbC2O11 by Materials Project

description: (Al2Pb(CO5)2)2O2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional and consists of four water molecules and one Al2Pb(CO5)2 framework. In the Al2Pb(CO5)2 framework, Al is bonded to six O atoms to form AlO6 octahedra that share corners with two equivalent PbO5 square pyramids and edges with two equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.82–1.94 Å. Pb is bonded to five O atoms to form distorted PbO5 square pyramids that share corners with four equivalent AlO6 octahedra. The corner-sharing octahedra tilt angles range from 58–63°. There are a spread of Pb–O bond distances ranging from 2.44–2.62 Å. There are two inequivalent C sites. In the first C site, C is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.26 Å) and two longer (1.31 Å) C–O bond length. In the second C site, C is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.27 Å) and two longer (1.30 Å) C–O bond length. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Al and one C atom. In the second O site, O is bonded in a single-bond geometry to one Pb and one C atom. In the third O site, O is bonded in a distorted trigonal non-coplanar geometry to two equivalent Al and one Pb atom. In the fourth O site, O is bonded in a 3-coordinate geometry to two equivalent Al and one O atom. The O–O bond length is 1.54 Å. In the fifth O site, O is bonded in a 2-coordinate geometry to one Al, one Pb, and one C atom. In the sixth O site, O is bonded in a water-like geometry to two equivalent Al atoms. In the seventh O site, O is bonded in a 3-coordinate geometry to two equivalent Al and one O atom. In the eighth O site, O is bonded in a distorted single-bond geometry to one Pb and one C atom.
DOI: 10.17188/1751897
title: Materials Data on Cs3GaP2 by Materials Project

description: Cs3GaP2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are six inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four P3- atoms. There are a spread of Cs–P bond distances ranging from 3.65–4.09 Å. In the second Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four P3- atoms. There are a spread of Cs–P bond distances ranging from 3.57–3.86 Å. In the third Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to three P3- atoms. There are a spread of Cs–P bond distances ranging from 3.57–3.88 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 3-coordinate geometry to two P3- atoms. There are one shorter (3.64 Å) and one longer (3.72 Å) Cs–P bond lengths. In the fifth Cs1+ site, Cs1+ is bonded to four P3- atoms to form distorted corner-sharing CsP4 tetrahedra. There are a spread of Cs–P bond distances ranging from 3.50–3.76 Å. In the sixth Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four P3- atoms. There are a spread of Cs–P bond distances ranging from 3.51–3.77 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded in a trigonal planar geometry to three P3- atoms. There are a spread of Ga–P bond distances ranging from 2.25–2.39 Å. In the second Ga3+ site, Ga3+ is bonded in a trigonal planar geometry to three P3- atoms. There are a spread of Ga–P bond distances ranging from 2.28–2.40 Å. There are four inequivalent P3- sites. In the first P3- site, P3- is bonded in a 1-coordinate geometry to seven Cs1+ and one Ga3+ atom. In the second P3- site, P3- is bonded in a 2-coordinate geometry to three Cs1+ and two equivalent Ga3+ atoms. In the third P3- site, P3- is bonded in a 2-coordinate geometry to five Cs1+ and two equivalent Ga3+ atoms. In the fourth P3- site, P3- is bonded in a 1-coordinate geometry to six Cs1+ and one Ga3+ atom.
DOI: 10.17188/1751898
title: Materials Data on Li7Si2(NiO4)3 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: 10.17188/1751899
title: Materials Data on Rb4C by Materials Project

description: Rb4C crystallizes in the tetragonal I4/mmm space group. The structure is one-dimensional and consists of two Rb4C ribbons oriented in the (0, 0, 1) direction. Rb1+ is bonded in a distorted L-shaped geometry to two equivalent C4- atoms. Both Rb–C bond lengths are 3.42 Å. C4- is bonded in a body-centered cubic geometry to eight equivalent Rb1+ atoms.
DOI: 10.17188/1751900
title: Materials Data on P5WO15 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: 10.17188/1751901
title: Materials Data on Rb2NaNdBr6 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: 10.17188/1751902
title: Materials Data on Mg11(CN5)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: 10.17188/1751903
title: Materials Data on V3O5F 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