cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1654075
title: Materials Data on HfNp3 by Materials Project

description: Np3Hf is alpha La-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Np sites. In the first Np site, Np is bonded to eight Np and four equivalent Hf atoms to form NpHf4Np8 cuboctahedra that share corners with twelve equivalent NpHf4Np8 cuboctahedra, edges with eight equivalent HfNp12 cuboctahedra, edges with sixteen NpHf4Np8 cuboctahedra, faces with four equivalent HfNp12 cuboctahedra, and faces with fourteen NpHf4Np8 cuboctahedra. There are four shorter (3.09 Å) and four longer (3.16 Å) Np–Np bond lengths. All Np–Hf bond lengths are 3.16 Å. In the second Np site, Np is bonded to eight equivalent Np and four equivalent Hf atoms to form NpHf4Np8 cuboctahedra that share corners with four equivalent NpHf4Np8 cuboctahedra, corners with eight equivalent HfNp12 cuboctahedra, edges with twenty-four NpHf4Np8 cuboctahedra, faces with six equivalent HfNp12 cuboctahedra, and faces with twelve NpHf4Np8 cuboctahedra. All Np–Hf bond lengths are 3.09 Å. Hf is bonded to twelve Np atoms to form HfNp12 cuboctahedra that share corners with four equivalent HfNp12 cuboctahedra, corners with eight equivalent NpHf4Np8 cuboctahedra, edges with eight equivalent HfNp12 cuboctahedra, edges with sixteen equivalent NpHf4Np8 cuboctahedra, faces with four equivalent HfNp12 cuboctahedra, and faces with fourteen NpHf4Np8 cuboctahedra.
DOI: 10.17188/1654076
title: Materials Data on Li5Mn2CoO8 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: 10.17188/1654077
title: Materials Data on K2AgBiCl6 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: 10.17188/1654078
title: Materials Data on Ti4H3 by Materials Project

description: Ti4H3 crystallizes in the tetragonal P-42m space group. The structure is three-dimensional. Ti is bonded in a 3-coordinate geometry to three H atoms. There is two shorter (1.86 Å) and one longer (1.92 Å) Ti–H bond length. There are three inequivalent H sites. In the first H site, H is bonded to four equivalent Ti atoms to form a mixture of corner and edge-sharing HTi4 tetrahedra. In the second H site, H is bonded to four equivalent Ti atoms to form a mixture of corner and edge-sharing HTi4 tetrahedra. In the third H site, H is bonded to four equivalent Ti atoms to form corner-sharing HTi4 tetrahedra.
DOI: 10.17188/1654079
title: Materials Data on Li2Fe3SnO8 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: 10.17188/1654080
title: Materials Data on CsAcO3 by Materials Project

description: CsAcO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cs is bonded to twelve equivalent O atoms to form CsO12 cuboctahedra that share corners with twelve equivalent CsO12 cuboctahedra, faces with six equivalent CsO12 cuboctahedra, and faces with eight equivalent AcO6 octahedra. All Cs–O bond lengths are 3.44 Å. Ac is bonded to six equivalent O atoms to form AcO6 octahedra that share corners with six equivalent AcO6 octahedra and faces with eight equivalent CsO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ac–O bond lengths are 2.44 Å. O is bonded in a distorted linear geometry to four equivalent Cs and two equivalent Ac atoms.
DOI: 10.17188/1654081
title: Materials Data on Rb2AgAsBr6 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: 10.17188/1654082
title: Materials Data on CsPHO3F by Materials Project

description: CsPHO3F crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Cs1+ is bonded in a 1-coordinate geometry to two equivalent H1+, eight O2-, and two equivalent F1- atoms. There are one shorter (3.28 Å) and one longer (3.36 Å) Cs–H bond lengths. There are a spread of Cs–O bond distances ranging from 3.03–3.56 Å. There are one shorter (3.46 Å) and one longer (3.62 Å) Cs–F bond lengths. P5+ is bonded in a tetrahedral geometry to three O2- and one F1- atom. There are a spread of P–O bond distances ranging from 1.49–1.58 Å. The P–F bond length is 1.62 Å. H1+ is bonded in a linear geometry to two equivalent Cs1+ and two O2- atoms. There is one shorter (1.05 Å) and one longer (1.46 Å) H–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Cs1+, one P5+, and one H1+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to three equivalent Cs1+, one P5+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Cs1+ and one P5+ atom. F1- is bonded in a single-bond geometry to two equivalent Cs1+ and one P5+ atom.
DOI: 10.17188/1654084
title: Materials Data on K2TlAgBr6 by Materials Project

description: K2AgTlBr6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent Br1- atoms to form KBr12 cuboctahedra that share corners with twelve equivalent KBr12 cuboctahedra, faces with six equivalent KBr12 cuboctahedra, faces with four equivalent AgBr6 octahedra, and faces with four equivalent TlBr6 octahedra. All K–Br bond lengths are 3.96 Å. Ag1+ is bonded to six equivalent Br1- atoms to form AgBr6 octahedra that share corners with six equivalent TlBr6 octahedra and faces with eight equivalent KBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ag–Br bond lengths are 2.78 Å. Tl3+ is bonded to six equivalent Br1- atoms to form TlBr6 octahedra that share corners with six equivalent AgBr6 octahedra and faces with eight equivalent KBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Tl–Br bond lengths are 2.82 Å. Br1- is bonded in a distorted linear geometry to four equivalent K1+, one Ag1+, and one Tl3+ atom.
DOI: 10.17188/1654085
title: Materials Data on PrHfF7 by Materials Project

description: PrHfF7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Pr3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Pr–F bond distances ranging from 2.30–2.47 Å. Hf4+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Hf–F bond distances ranging from 2.00–2.02 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Pr3+ atoms. In the second F1- site, F1- is bonded in a distorted linear geometry to one Pr3+ and one Hf4+ atom. In the third F1- site, F1- is bonded in a distorted linear geometry to one Pr3+ and one Hf4+ atom. In the fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Pr3+ and one Hf4+ atom. In the fifth F1- site, F1- is bonded in a distorted linear geometry to one Pr3+ and one Hf4+ atom. In the sixth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Pr3+ and one Hf4+ atom. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to one Pr3+ and one Hf4+ atom.
DOI: 10.17188/1654086
title: Materials Data on Sc2CoB2Ir5 by Materials Project

description: Sc2Ir5CoB2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Sc is bonded in a 11-coordinate geometry to ten Ir and three equivalent B atoms. There are a spread of Sc–Ir bond distances ranging from 2.79–2.95 Å. There are one shorter (2.63 Å) and two longer (2.87 Å) Sc–B bond lengths. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 8-coordinate geometry to four equivalent Sc, two equivalent Co, and two equivalent B atoms. Both Ir–Co bond lengths are 2.61 Å. Both Ir–B bond lengths are 2.19 Å. In the second Ir site, Ir is bonded in a distorted body-centered cubic geometry to four equivalent Sc and four equivalent B atoms. All Ir–B bond lengths are 2.26 Å. Co is bonded in a body-centered cubic geometry to eight equivalent Ir atoms. B is bonded in a 9-coordinate geometry to three equivalent Sc and six Ir atoms.
DOI: 10.17188/1654087
title: Materials Data on Sr3Cr2Cu2S2O5 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: 10.17188/1654088
title: Materials Data on Dy2Si3Rh by Materials Project

description: Dy2RhSi3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded to twelve equivalent Si atoms to form DySi12 cuboctahedra that share edges with twelve equivalent DySi8Rh4 cuboctahedra and faces with eight DySi12 cuboctahedra. There are six shorter (3.07 Å) and six longer (3.08 Å) Dy–Si bond lengths. In the second Dy site, Dy is bonded to four equivalent Rh and eight equivalent Si atoms to form a mixture of edge and face-sharing DySi8Rh4 cuboctahedra. There are two shorter (3.05 Å) and two longer (3.11 Å) Dy–Rh bond lengths. There are four shorter (3.07 Å) and four longer (3.10 Å) Dy–Si bond lengths. Rh is bonded in a 3-coordinate geometry to six equivalent Dy and three equivalent Si atoms. All Rh–Si bond lengths are 2.37 Å. Si is bonded in a 1-coordinate geometry to six Dy, one Rh, and two equivalent Si atoms. Both Si–Si bond lengths are 2.35 Å.
DOI: 10.17188/1654089
title: Materials Data on Ce2Mg by Materials Project

description: MgCe2 crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two MgCe2 sheets oriented in the (0, 1, 0) direction. Mg is bonded in a body-centered cubic geometry to eight equivalent Ce atoms. There are four shorter (3.32 Å) and four longer (3.34 Å) Mg–Ce bond lengths. Ce is bonded in a 8-coordinate geometry to four equivalent Mg atoms.
DOI: 10.17188/1654090
title: Materials Data on LaSiBO5 by Materials Project

description: LaBSiO5 crystallizes in the trigonal P3_1 space group. The structure is three-dimensional. La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.78 Å. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with two equivalent BO4 tetrahedra and corners with two equivalent SiO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.52 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent BO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent La3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent La3+ and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent La3+, one B3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent La3+, one B3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one La3+ and two equivalent B3+ atoms.
DOI: 10.17188/1654091
title: Materials Data on Li4Ni2(PO4)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: 10.17188/1654092
title: Materials Data on Ba3Rh(CN)3 by Materials Project

description: Ba3Rh(CN)3 crystallizes in the hexagonal P6_3/m space group. The structure is zero-dimensional and consists of two Ba3Rh(CN)3 clusters. Ba2+ is bonded in a 1-coordinate geometry to one N3- atom. The Ba–N bond length is 2.78 Å. Rh3+ is bonded in a trigonal planar geometry to three equivalent C atoms. All Rh–C bond lengths are 1.93 Å. C is bonded in a distorted linear geometry to one Rh3+ and one N3- atom. The C–N bond length is 1.23 Å. N3- is bonded in a distorted single-bond geometry to one Ba2+ and one C atom.
DOI: 10.17188/1654093
title: Materials Data on Ba6CaNb2Ir(ClO6)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: 10.17188/1654094
title: Materials Data on Ba2LiSmCoCu2O7 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: 10.17188/1654097
title: Materials Data on Li7Fe5O12 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: 10.17188/1654098
title: Materials Data on WOF4 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: 10.17188/1654099
title: Materials Data on HfTeS by Materials Project

description: HfTeS crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one HfTeS sheet oriented in the (0, 0, 1) direction. Hf4+ is bonded to three equivalent Te2- and three equivalent S2- atoms to form edge-sharing HfTe3S3 octahedra. All Hf–Te bond lengths are 2.90 Å. All Hf–S bond lengths are 2.55 Å. Te2- is bonded in a 3-coordinate geometry to three equivalent Hf4+ atoms. S2- is bonded in a 3-coordinate geometry to three equivalent Hf4+ atoms.
DOI: 10.17188/1654100
title: Materials Data on Ba4CrGa2(S3F2)2 by Materials Project

description: Ba4F4CrGa2S6 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 4-coordinate geometry to two S2- and four F1- atoms. There are one shorter (3.25 Å) and one longer (3.26 Å) Ba–S bond lengths. There are a spread of Ba–F bond distances ranging from 2.67–2.74 Å. In the second Ba2+ site, Ba2+ is bonded in a 4-coordinate geometry to three S2- and four F1- atoms. There are a spread of Ba–S bond distances ranging from 3.26–3.59 Å. There are a spread of Ba–F bond distances ranging from 2.67–2.79 Å. Cr2+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with two equivalent FBa4S tetrahedra, corners with four GaS4 tetrahedra, and edges with two GaS4 tetrahedra. There are a spread of Cr–S bond distances ranging from 2.61–2.79 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with two equivalent CrS6 octahedra, corners with two equivalent GaS4 tetrahedra, and an edgeedge with one CrS6 octahedra. The corner-sharing octahedra tilt angles range from 47–59°. There are a spread of Ga–S bond distances ranging from 2.27–2.32 Å. In the second Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with two equivalent CrS6 octahedra, corners with two equivalent GaS4 tetrahedra, corners with two equivalent FBa4S tetrahedra, and an edgeedge with one CrS6 octahedra. The corner-sharing octahedra tilt angles range from 46–60°. There are two shorter (2.27 Å) and two longer (2.32 Å) Ga–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to one Cr2+ and one Ga3+ atom. In the second S2- site, S2- is bonded to two equivalent Ba2+, one Cr2+, and two Ga3+ atoms to form distorted SBa2CrGa2 trigonal bipyramids that share corners with eight FBa4S tetrahedra and corners with three equivalent SBa2CrGa2 trigonal bipyramids. In the third S2- site, S2- is bonded to two equivalent Ba2+, one Cr2+, and two Ga3+ atoms to form distorted SBa2CrGa2 trigonal bipyramids that share corners with eight FBa4 tetrahedra and corners with three equivalent SBa2CrGa2 trigonal bipyramids. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to three Ba2+, one Cr2+, one Ga3+, and one F1- atom. The S–F bond length is 3.40 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to four Ba2+ and one S2- atom to form distorted FBa4S tetrahedra that share a cornercorner with one CrS6 octahedra, a cornercorner with one GaS4 tetrahedra, corners with four FBa4 tetrahedra, corners with four SBa2CrGa2 trigonal bipyramids, and edges with four FBa4 tetrahedra. The corner-sharing octahedral tilt angles are 78°. In the second F1- site, F1- is bonded to four Ba2+ atoms to form FBa4 tetrahedra that share corners with four FBa4 tetrahedra, corners with four SBa2CrGa2 trigonal bipyramids, and edges with four FBa4 tetrahedra.
DOI: 10.17188/1654101
title: Materials Data on Sr3Zr2Nb2O12 by Materials Project

description: Sr3Zr2Nb2O12 crystallizes in the trigonal R-3m 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 SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with three equivalent SrO12 cuboctahedra, faces with four equivalent ZrO6 octahedra, and faces with four equivalent NbO6 octahedra. There are three shorter (2.86 Å) and nine longer (2.92 Å) Sr–O bond lengths. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with six equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, faces with two equivalent NbO6 octahedra, and faces with six equivalent ZrO6 octahedra. There are six shorter (2.83 Å) and six longer (2.92 Å) Sr–O bond lengths. Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with three equivalent ZrO6 octahedra, corners with three equivalent NbO6 octahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–6°. All Zr–O bond lengths are 2.10 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three equivalent ZrO6 octahedra, corners with three equivalent NbO6 octahedra, and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are three shorter (2.01 Å) and three longer (2.03 Å) Nb–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Zr4+, and one Nb5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two equivalent Zr4+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+ and two equivalent Nb5+ atoms.
DOI: 10.17188/1654103
title: Materials Data on La2AsI2 by Materials Project

description: La2AsI2 is MAX Phase-like structured and crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one La2AsI2 sheet oriented in the (0, 0, 1) direction. La+2.50+ is bonded to three equivalent As3- and three equivalent I1- atoms to form a mixture of edge and corner-sharing LaAs3I3 octahedra. The corner-sharing octahedral tilt angles are 0°. All La–As bond lengths are 3.05 Å. All La–I bond lengths are 3.30 Å. As3- is bonded to six equivalent La+2.50+ atoms to form edge-sharing AsLa6 octahedra. I1- is bonded in a 3-coordinate geometry to three equivalent La+2.50+ atoms.
DOI: 10.17188/1654104
title: Materials Data on BaGdCuTe3 by Materials Project

description: BaGdCuTe3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Ba–Te bond distances ranging from 3.49–3.96 Å. Gd3+ is bonded to six Te2- atoms to form GdTe6 octahedra that share corners with two equivalent GdTe6 octahedra, edges with two equivalent GdTe6 octahedra, and edges with four equivalent CuTe4 tetrahedra. The corner-sharing octahedral tilt angles are 40°. There are two shorter (3.06 Å) and four longer (3.13 Å) Gd–Te bond lengths. Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with two equivalent CuTe4 tetrahedra and edges with four equivalent GdTe6 octahedra. There are two shorter (2.66 Å) and two longer (2.73 Å) Cu–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 6-coordinate geometry to three equivalent Ba2+, two equivalent Gd3+, and one Cu1+ atom. In the second Te2- site, Te2- is bonded to two equivalent Ba2+, two equivalent Gd3+, and two equivalent Cu1+ atoms to form a mixture of distorted corner and edge-sharing TeBa2Gd2Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1654105
title: Materials Data on NaV6O11 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