cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1745156
title: Materials Data on ZnSiRu2 by Materials Project

description: Ru2ZnSi crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Ru2ZnSi ribbons oriented in the (1, 0, 0) direction. Ru is bonded in a linear geometry to one Zn and one Si atom. The Ru–Zn bond length is 2.60 Å. The Ru–Si bond length is 2.19 Å. Zn is bonded in a linear geometry to two equivalent Ru atoms. Si is bonded in a linear geometry to two equivalent Ru atoms.
DOI: 10.17188/1745157
title: Materials Data on Ce(Al10V)2 by Materials Project

description: CeV2Al20 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Ce is bonded in a 4-coordinate geometry to sixteen Al atoms. There are four shorter (3.15 Å) and twelve longer (3.21 Å) Ce–Al bond lengths. V is bonded to twelve Al atoms to form VAl12 cuboctahedra that share corners with six equivalent VAl12 cuboctahedra, edges with eighteen equivalent AlCeAl10V cuboctahedra, and faces with six equivalent AlCeAl10V cuboctahedra. There are six shorter (2.58 Å) and six longer (2.82 Å) V–Al bond lengths. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to two equivalent V and ten Al atoms. There are a spread of Al–Al bond distances ranging from 2.72–2.86 Å. In the second Al site, Al is bonded in a distorted linear geometry to two equivalent Ce and twelve equivalent Al atoms. All Al–Al bond lengths are 3.10 Å. In the third Al site, Al is bonded to one Ce, one V, and ten Al atoms to form distorted AlCeAl10V cuboctahedra that share corners with fifteen equivalent AlCeAl10V cuboctahedra, edges with two equivalent AlCeAl10V cuboctahedra, edges with three equivalent VAl12 cuboctahedra, a faceface with one VAl12 cuboctahedra, and faces with fifteen equivalent AlCeAl10V cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.71–2.93 Å.
DOI: 10.17188/1745158
title: Materials Data on BaLa4Ti4O15 by Materials Project

description: BaLa4Ti4O15 crystallizes in the trigonal P3c1 space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, corners with three equivalent TiO6 octahedra, and faces with four TiO6 octahedra. The corner-sharing octahedral tilt angles are 37°. There are a spread of Ba–O bond distances ranging from 2.71–3.10 Å. There are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.48–2.96 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to six O2- atoms. All La–O bond lengths are 2.52 Å. In the third La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.47–2.74 Å. In the fourth La3+ site, La3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.44 Å) and three longer (2.55 Å) La–O bond lengths. There are four inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with three equivalent BaO12 cuboctahedra and corners with three equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 22°. There are three shorter (1.86 Å) and three longer (2.17 Å) Ti–O bond lengths. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with three equivalent TiO6 octahedra and faces with three equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 20°. There are three shorter (1.85 Å) and three longer (2.18 Å) Ti–O bond lengths. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 20°. There is three shorter (1.94 Å) and three longer (2.03 Å) Ti–O bond length. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 20–22°. There is three shorter (1.94 Å) and three longer (2.04 Å) Ti–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Ti4+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, two La3+, and two Ti4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two La3+ and two Ti4+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+, two La3+, and one Ti4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, two La3+, and one Ti4+ atom.
DOI: 10.17188/1745159
title: Materials Data on Cs3Pt by Materials Project

description: Cs3Pt is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cs is bonded in a distorted square co-planar geometry to four equivalent Pt atoms. All Cs–Pt bond lengths are 4.09 Å. Pt is bonded to twelve equivalent Cs atoms to form a mixture of corner and face-sharing PtCs12 cuboctahedra.
DOI: 10.17188/1745160
title: Materials Data on SrH3Pd by Materials Project

description: SrPdH3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sr is bonded to twelve equivalent H atoms to form SrH12 cuboctahedra that share corners with twelve equivalent SrH12 cuboctahedra, faces with six equivalent SrH12 cuboctahedra, and faces with eight equivalent PdH6 octahedra. All Sr–H bond lengths are 2.72 Å. Pd is bonded to six equivalent H atoms to form PdH6 octahedra that share corners with six equivalent PdH6 octahedra and faces with eight equivalent SrH12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Pd–H bond lengths are 1.92 Å. H is bonded to four equivalent Sr and two equivalent Pd atoms to form a mixture of corner, edge, and face-sharing HSr4Pd2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.
DOI: 10.17188/1745161
title: Materials Data on SrCo2(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: 10.17188/1745162
title: Materials Data on Ca3ZnSe4 by Materials Project

description: Ca3ZnSe4 is Lavarevi\'{c}ite structured and crystallizes in the cubic P-43m space group. The structure is three-dimensional. Ca2+ is bonded to four equivalent Se2- atoms to form CaSe4 tetrahedra that share corners with four equivalent ZnSe4 tetrahedra and corners with eight equivalent CaSe4 tetrahedra. All Ca–Se bond lengths are 2.84 Å. Zn2+ is bonded to four equivalent Se2- atoms to form ZnSe4 tetrahedra that share corners with twelve equivalent CaSe4 tetrahedra. All Zn–Se bond lengths are 2.54 Å. Se2- is bonded to three equivalent Ca2+ and one Zn2+ atom to form corner-sharing SeCa3Zn tetrahedra.
DOI: 10.17188/1745163
title: Materials Data on Al3BC by Materials Project

description: Al3BC crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Al sites. In the first Al site, Al is bonded to three equivalent B and one C atom to form a mixture of distorted corner and edge-sharing AlB3C tetrahedra. All Al–B bond lengths are 2.20 Å. The Al–C bond length is 2.02 Å. In the second Al site, Al is bonded in a trigonal planar geometry to three equivalent C atoms. All Al–C bond lengths are 2.02 Å. B is bonded in a 6-coordinate geometry to six equivalent Al atoms. C is bonded to five Al atoms to form corner-sharing CAl5 trigonal bipyramids.
DOI: 10.17188/1745164
title: Materials Data on KMnO2 by Materials Project

description: KMnO2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.67–3.07 Å. Mn3+ is bonded to five O2- atoms to form edge-sharing MnO5 square pyramids. There are a spread of Mn–O bond distances ranging from 1.95–2.29 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent K1+ and two equivalent Mn3+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to three equivalent K1+ and three equivalent Mn3+ atoms.
DOI: 10.17188/1745165
title: Materials Data on Ca10Si3Pt7 by Materials Project

description: Ca10Pt7Si3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to five Pt+1.14- and two equivalent Si4- atoms. There are a spread of Ca–Pt bond distances ranging from 2.93–3.17 Å. Both Ca–Si bond lengths are 3.11 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six equivalent Pt+1.14- atoms. All Ca–Pt bond lengths are 3.01 Å. In the third Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to six equivalent Pt+1.14- and three equivalent Si4- atoms. All Ca–Pt bond lengths are 3.39 Å. All Ca–Si bond lengths are 3.20 Å. There are two inequivalent Pt+1.14- sites. In the first Pt+1.14- site, Pt+1.14- is bonded in a 9-coordinate geometry to six equivalent Ca2+ and three equivalent Si4- atoms. All Pt–Si bond lengths are 2.48 Å. In the second Pt+1.14- site, Pt+1.14- is bonded in a 9-coordinate geometry to eight Ca2+ and one Si4- atom. The Pt–Si bond length is 2.37 Å. Si4- is bonded in a 3-coordinate geometry to six Ca2+ and three Pt+1.14- atoms.
DOI: 10.17188/1745166
title: Materials Data on Zn5B3Ir7 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: 10.17188/1745167
title: Materials Data on TiO 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: 10.17188/1745168
title: Materials Data on ScSn by Materials Project

description: ScSn is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sc is bonded in a body-centered cubic geometry to eight equivalent Sn atoms. All Sc–Sn bond lengths are 3.13 Å. Sn is bonded in a body-centered cubic geometry to eight equivalent Sc atoms.
DOI: 10.17188/1745169
title: Materials Data on Li4MnFe3(BO3)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: 10.17188/1745170
title: Materials Data on SO4 by Materials Project

description: SO4 is Silicon tetrafluoride-like structured and crystallizes in the cubic F-43m space group. The structure is zero-dimensional and consists of four sulfuric acid molecules. S is bonded in a tetrahedral geometry to four equivalent O atoms. All S–O bond lengths are 1.48 Å. O is bonded in a single-bond geometry to one S atom.
DOI: 10.17188/1745171
title: Materials Data on HoTc2 by Materials Project

description: HoTc2 is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ho is bonded in a 12-coordinate geometry to twelve Tc atoms. There are a spread of Ho–Tc bond distances ranging from 3.14–3.16 Å. There are two inequivalent Tc sites. In the first Tc site, Tc is bonded to six equivalent Ho and six equivalent Tc atoms to form a mixture of corner, edge, and face-sharing TcHo6Tc6 cuboctahedra. All Tc–Tc bond lengths are 2.73 Å. In the second Tc site, Tc is bonded to six equivalent Ho and six Tc atoms to form a mixture of corner, edge, and face-sharing TcHo6Tc6 cuboctahedra. There are two shorter (2.60 Å) and two longer (2.76 Å) Tc–Tc bond lengths.
DOI: 10.17188/1745172
title: Materials Data on Mg4Si3 by Materials Project

description: Mg4Si3 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 3-coordinate geometry to one Mg and three Si atoms. The Mg–Mg bond length is 2.93 Å. There are a spread of Mg–Si bond distances ranging from 2.72–2.75 Å. In the second 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 2.58–2.94 Å. In the third Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.69–2.90 Å. In the fourth Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.68–3.03 Å. In the fifth Mg site, Mg is bonded in a 1-coordinate geometry to one Mg and three Si atoms. The Mg–Mg bond length is 2.91 Å. There are a spread of Mg–Si bond distances ranging from 2.69–2.99 Å. In the sixth Mg site, Mg is bonded in a distorted rectangular see-saw-like geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.66–2.98 Å. In the seventh Mg site, Mg is bonded in a 3-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.62–2.96 Å. In the eighth Mg site, Mg is bonded in a 8-coordinate geometry to two Mg and six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.65–3.10 Å. There are six inequivalent Si sites. In the first Si site, Si is bonded in a 7-coordinate geometry to five Mg and two Si atoms. There are one shorter (2.43 Å) and one longer (2.51 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 7-coordinate geometry to six Mg and one Si atom. In the third Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. There are one shorter (2.43 Å) and one longer (2.44 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 7-coordinate geometry to six Mg and one Si atom. In the fifth Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. The Si–Si bond length is 2.56 Å. In the sixth Si site, Si is bonded in a 6-coordinate geometry to four Mg and two Si atoms.
DOI: 10.17188/1745173
title: Materials Data on PrSbMo2O9 by Materials Project

description: PrMo2SbO9 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.44–2.53 Å. In the second Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.46–2.51 Å. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.77–1.85 Å. In the second Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.77–1.85 Å. Sb3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.01–2.35 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Pr3+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Pr3+ and two equivalent Sb3+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Pr3+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Pr3+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Pr3+, one Mo6+, and one Sb3+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one Pr3+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Pr3+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Pr3+ and one Mo6+ atom. In the ninth O2- site, O2- is bonded in a linear geometry to one Mo6+ and one Sb3+ atom.
DOI: 10.17188/1745174
title: Materials Data on K3RuF6 by Materials Project

description: K3RuF6 is (Cubic) Perovskite-like structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to twelve equivalent F1- atoms to form KF12 cuboctahedra that share corners with twelve equivalent KF12 cuboctahedra, faces with six equivalent KF12 cuboctahedra, faces with four equivalent KF6 octahedra, and faces with four equivalent RuF6 octahedra. All K–F bond lengths are 3.20 Å. In the second K1+ site, K1+ is bonded to six equivalent F1- atoms to form KF6 octahedra that share corners with six equivalent RuF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All K–F bond lengths are 2.49 Å. Ru3+ is bonded to six equivalent F1- atoms to form RuF6 octahedra that share corners with six equivalent KF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ru–F bond lengths are 2.02 Å. F1- is bonded in a distorted linear geometry to five K1+ and one Ru3+ atom.
DOI: 10.17188/1745175
title: Materials Data on LiNi2O3 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: 10.17188/1745176
title: Materials Data on KZn2Ru2C4(ClO12)2 by Materials Project

description: KRu2Zn2C4(O11Cl)2O2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional and consists of four hydrogen peroxide molecules and one KRu2Zn2C4(O11Cl)2 framework. In the KRu2Zn2C4(O11Cl)2 framework, K is bonded in a 9-coordinate geometry to six O and three Cl atoms. There are a spread of K–O bond distances ranging from 2.62–2.92 Å. There are a spread of K–Cl bond distances ranging from 3.01–3.31 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a distorted square pyramidal geometry to four O and one Cl atom. All Ru–O bond lengths are 1.99 Å. The Ru–Cl bond length is 2.40 Å. In the second Ru site, Ru is bonded in a distorted square pyramidal geometry to four O and one Cl atom. There is two shorter (1.97 Å) and two longer (1.99 Å) Ru–O bond length. The Ru–Cl bond length is 2.39 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded in an octahedral geometry to six O atoms. There are two shorter (2.02 Å) and four longer (2.19 Å) Zn–O bond lengths. In the second Zn site, Zn is bonded in a distorted octahedral geometry to six O atoms. There are a spread of Zn–O bond distances ranging from 1.93–2.57 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 are a spread of C–O bond distances ranging from 1.24–1.33 Å. In the second C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.24–1.33 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Zn and one C atom. In the second O site, O is bonded in a 3-coordinate geometry to one K, one Zn, and one O atom. The O–O bond length is 1.38 Å. In the third O site, O is bonded in a 3-coordinate geometry to one K, one Zn, and one O atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Ru and one C atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Zn and one O atom. The O–O bond length is 1.23 Å. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Ru and one C atom. In the seventh O site, O is bonded in a single-bond geometry to one O atom. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one K, one Ru, and one C atom. In the ninth O site, O is bonded in a bent 120 degrees geometry to one Ru and one C atom. In the tenth O site, O is bonded in a single-bond geometry to one Zn atom. In the eleventh O site, O is bonded in a bent 120 degrees geometry to one Zn and one C atom. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a 3-coordinate geometry to two equivalent K and one Ru atom. In the second Cl site, Cl is bonded in a distorted single-bond geometry to one K and one Ru atom.
DOI: 10.17188/1745177
title: Materials Data on NbCr3(AgS4)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: 10.17188/1745178
title: Materials Data on ZrSn3 by Materials Project

description: ZrSn3 is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Zr is bonded to twelve Sn atoms to form ZrSn12 cuboctahedra that share corners with four equivalent ZrSn12 cuboctahedra, edges with eight equivalent ZrSn12 cuboctahedra, edges with sixteen equivalent SnZr4Sn8 cuboctahedra, faces with four equivalent ZrSn12 cuboctahedra, and faces with eight equivalent SnZr4Sn8 cuboctahedra. There are four shorter (3.09 Å) and eight longer (3.36 Å) Zr–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a square co-planar geometry to four equivalent Zr and eight equivalent Sn atoms. All Sn–Sn bond lengths are 3.36 Å. In the second Sn site, Sn is bonded to four equivalent Zr and eight Sn atoms to form distorted SnZr4Sn8 cuboctahedra that share corners with twelve equivalent SnZr4Sn8 cuboctahedra, edges with eight equivalent ZrSn12 cuboctahedra, edges with eight equivalent SnZr4Sn8 cuboctahedra, faces with four equivalent ZrSn12 cuboctahedra, and faces with ten equivalent SnZr4Sn8 cuboctahedra. All Sn–Sn bond lengths are 3.09 Å.