cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1686899
title: Materials Data on Na2UI4O15 by Materials Project

description: Na2UO15I4 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.64–2.72 Å. In the second Na site, Na is bonded in an octahedral geometry to six O atoms. There are two shorter (2.30 Å) and four longer (2.39 Å) Na–O bond lengths. U is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of U–O bond distances ranging from 1.86–2.41 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to one U, one O, and one I atom. The O–O bond length is 1.87 Å. The O–I bond length is 1.96 Å. In the second O site, O is bonded in a bent 120 degrees geometry to one Na and one I atom. The O–I bond length is 1.82 Å. In the third O site, O is bonded in a 3-coordinate geometry to two Na and one I atom. The O–I bond length is 1.83 Å. In the fourth O site, O is bonded in a 2-coordinate geometry to one Na and two I atoms. There are one shorter (1.81 Å) and one longer (2.64 Å) O–I bond lengths. In the fifth O site, O is bonded in a bent 150 degrees geometry to one U and one I atom. The O–I bond length is 1.86 Å. In the sixth O site, O is bonded in a 3-coordinate geometry to one Na and two I atoms. There are one shorter (1.84 Å) and one longer (2.52 Å) O–I bond lengths. In the seventh O site, O is bonded in a distorted single-bond geometry to one U and two equivalent O atoms. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to one Na and one U atom. There are two inequivalent I sites. In the first I site, I is bonded in a 5-coordinate geometry to five O atoms. In the second I site, I is bonded in a 3-coordinate geometry to three O atoms.
DOI: 10.17188/1686900
title: Materials Data on Pr3Np by Materials Project

description: NpPr3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Np is bonded to twelve equivalent Pr atoms to form NpPr12 cuboctahedra that share corners with twelve equivalent NpPr12 cuboctahedra, edges with twenty-four equivalent PrPr8Np4 cuboctahedra, faces with six equivalent NpPr12 cuboctahedra, and faces with twelve equivalent PrPr8Np4 cuboctahedra. All Np–Pr bond lengths are 3.64 Å. Pr is bonded to four equivalent Np and eight equivalent Pr atoms to form PrPr8Np4 cuboctahedra that share corners with twelve equivalent PrPr8Np4 cuboctahedra, edges with eight equivalent NpPr12 cuboctahedra, edges with sixteen equivalent PrPr8Np4 cuboctahedra, faces with four equivalent NpPr12 cuboctahedra, and faces with fourteen equivalent PrPr8Np4 cuboctahedra. All Pr–Pr bond lengths are 3.64 Å.
DOI: 10.17188/1686901
title: Materials Data on RbS by Materials Project

description: RbS is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Rb1+ is bonded to six equivalent S1- atoms to form a mixture of edge and corner-sharing RbS6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Rb–S bond lengths are 3.40 Å. S1- is bonded to six equivalent Rb1+ atoms to form a mixture of edge and corner-sharing SRb6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1686902
title: Materials Data on Yb3Ni by Materials Project

description: Yb3Ni is Cementite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Yb sites. In the first Yb site, Yb is bonded in a 2-coordinate geometry to three equivalent Ni atoms. There are a spread of Yb–Ni bond distances ranging from 2.79–3.41 Å. In the second Yb site, Yb is bonded in a bent 150 degrees geometry to two equivalent Ni atoms. There are one shorter (2.76 Å) and one longer (2.84 Å) Yb–Ni bond lengths. Ni is bonded in a 6-coordinate geometry to eight Yb atoms.
DOI: 10.17188/1686903
title: Materials Data on YScPt2 by Materials Project

description: YScPt2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two YScPt2 ribbons oriented in the (1, 0, 0) direction. Y is bonded in a linear geometry to two equivalent Pt atoms. Both Y–Pt bond lengths are 2.55 Å. Sc is bonded in a linear geometry to two equivalent Pt atoms. Both Sc–Pt bond lengths are 2.44 Å. Pt is bonded in a linear geometry to one Y and one Sc atom.
DOI: 10.17188/1686904
title: Materials Data on K2O 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: 10.17188/1686905
title: Materials Data on Pu2Si5Pt3 by Materials Project

description: Pu2Pt3Si5 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Pu3+ is bonded in a 1-coordinate geometry to seven Pt+0.67- and ten Si+0.80- atoms. There are a spread of Pu–Pt bond distances ranging from 3.08–3.44 Å. There are a spread of Pu–Si bond distances ranging from 3.00–3.29 Å. There are two inequivalent Pt+0.67- sites. In the first Pt+0.67- site, Pt+0.67- is bonded in a 6-coordinate geometry to four equivalent Pu3+ and six Si+0.80- atoms. There are four shorter (2.50 Å) and two longer (2.57 Å) Pt–Si bond lengths. In the second Pt+0.67- site, Pt+0.67- is bonded in a 5-coordinate geometry to five equivalent Pu3+ and five Si+0.80- atoms. There are a spread of Pt–Si bond distances ranging from 2.38–2.45 Å. There are three inequivalent Si+0.80- sites. In the first Si+0.80- site, Si+0.80- is bonded in a 4-coordinate geometry to four equivalent Pu3+ and four equivalent Pt+0.67- atoms. In the second Si+0.80- site, Si+0.80- is bonded in a 3-coordinate geometry to four equivalent Pu3+, three Pt+0.67-, and two equivalent Si+0.80- atoms. Both Si–Si bond lengths are 2.51 Å. In the third Si+0.80- site, Si+0.80- is bonded in a 9-coordinate geometry to four equivalent Pu3+, three Pt+0.67-, and two equivalent Si+0.80- atoms.
DOI: 10.17188/1686906
title: Materials Data on HfTiCN by Materials Project

description: TiHfCN is alpha Po-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Hf4+ is bonded to three equivalent C4- and three equivalent N3- atoms to form HfC3N3 octahedra that share corners with six equivalent TiC3N3 octahedra, edges with six equivalent HfC3N3 octahedra, and edges with six equivalent TiC3N3 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. All Hf–C bond lengths are 2.26 Å. All Hf–N bond lengths are 2.26 Å. Ti3+ is bonded to three equivalent C4- and three equivalent N3- atoms to form TiC3N3 octahedra that share corners with six equivalent HfC3N3 octahedra, edges with six equivalent HfC3N3 octahedra, and edges with six equivalent TiC3N3 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. All Ti–C bond lengths are 2.18 Å. All Ti–N bond lengths are 2.22 Å. C4- is bonded to three equivalent Hf4+ and three equivalent Ti3+ atoms to form CHf3Ti3 octahedra that share corners with six equivalent NHf3Ti3 octahedra, edges with six equivalent CHf3Ti3 octahedra, and edges with six equivalent NHf3Ti3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. N3- is bonded to three equivalent Hf4+ and three equivalent Ti3+ atoms to form NHf3Ti3 octahedra that share corners with six equivalent CHf3Ti3 octahedra, edges with six equivalent CHf3Ti3 octahedra, and edges with six equivalent NHf3Ti3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°.
DOI: 10.17188/1686907
title: Materials Data on KUPO7F by Materials Project

description: KUPO7F crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K is bonded in a 7-coordinate geometry to seven O and one F atom. There are a spread of K–O bond distances ranging from 2.73–3.40 Å. The K–F bond length is 3.01 Å. U is bonded to five O and two equivalent F atoms to form distorted UO5F2 pentagonal bipyramids that share corners with two equivalent UO5F2 pentagonal bipyramids and corners with three equivalent PO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.82–2.41 Å. There are one shorter (2.35 Å) and one longer (2.39 Å) U–F bond lengths. P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent UO5F2 pentagonal bipyramids. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two equivalent K and one P atom. In the second O site, O is bonded in a single-bond geometry to one K atom. In the third O site, O is bonded in a 1-coordinate geometry to one K, one U, and one P atom. In the fourth O site, O is bonded in a 1-coordinate geometry to one K, one U, and one P atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one U and one P atom. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to one K and one U atom. In the seventh O site, O is bonded in a distorted single-bond geometry to one K and one U atom. F is bonded in a 3-coordinate geometry to one K and two equivalent U atoms.
DOI: 10.17188/1686908
title: Materials Data on VZn2P2O9 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: 10.17188/1686910
title: Materials Data on Ce(BRu)4 by Materials Project

description: Ce(RuB)4 crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. Ce3+ is bonded to twelve equivalent B3- atoms to form distorted CeB12 cuboctahedra that share corners with twelve equivalent RuB5 trigonal bipyramids, edges with twelve equivalent CeB12 cuboctahedra, edges with four equivalent RuB5 trigonal bipyramids, and faces with twelve equivalent RuB5 trigonal bipyramids. There are a spread of Ce–B bond distances ranging from 2.99–3.21 Å. Ru+2.25+ is bonded to five equivalent B3- atoms to form distorted RuB5 trigonal bipyramids that share corners with three equivalent CeB12 cuboctahedra, corners with eight equivalent RuB5 trigonal bipyramids, an edgeedge with one CeB12 cuboctahedra, edges with six equivalent RuB5 trigonal bipyramids, and faces with three equivalent CeB12 cuboctahedra. There are a spread of Ru–B bond distances ranging from 2.14–2.29 Å. B3- is bonded in a 6-coordinate geometry to three equivalent Ce3+, five equivalent Ru+2.25+, and one B3- atom. The B–B bond length is 1.79 Å.
DOI: 10.17188/1686911
title: Materials Data on Li4Mn(OF)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: 10.17188/1686912
title: Materials Data on SmP2H2CO6 by Materials Project

description: SmCP2H2O6 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.35–2.57 Å. C3- is bonded in a distorted tetrahedral geometry to two equivalent P5+ and two H1+ atoms. Both C–P bond lengths are 1.81 Å. Both C–H bond lengths are 1.10 Å. P5+ is bonded to one C3- and three O2- atoms to form distorted corner-sharing PCO3 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.56 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C3- atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sm3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Sm3+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Sm3+ and one P5+ atom.
DOI: 10.17188/1686913
title: Materials Data on LiCe2Al by Materials Project

description: LiCe2Al is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded in a body-centered cubic geometry to eight equivalent Ce atoms. All Li–Ce bond lengths are 3.17 Å. Ce is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Al atoms. All Ce–Al bond lengths are 3.17 Å. Al is bonded in a body-centered cubic geometry to eight equivalent Ce atoms.
DOI: 10.17188/1686914
title: Materials Data on SrLaTlCuO5 by Materials Project

description: TlSrLaCuO5 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are five shorter (2.73 Å) and four longer (2.78 Å) Sr–O bond lengths. La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.52–2.76 Å. Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with two equivalent TlO6 octahedra and corners with four equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are a spread of Cu–O bond distances ranging from 1.91–2.42 Å. Tl3+ is bonded to six O2- atoms to form TlO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four equivalent TlO6 octahedra, and edges with four equivalent TlO6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of Tl–O bond distances ranging from 2.09–2.70 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Sr2+, one Cu2+, and one Tl3+ atom to form distorted OSr4TlCu octahedra that share corners with four equivalent OSr4TlCu octahedra and edges with eight OSrLaTl4 octahedra. The corner-sharing octahedral tilt angles are 20°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent La3+, one Cu2+, and one Tl3+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent La3+, and two equivalent Cu2+ atoms. In the fourth O2- site, O2- is bonded to one Sr2+, one La3+, and four equivalent Tl3+ atoms to form a mixture of edge and corner-sharing OSrLaTl4 octahedra. The corner-sharing octahedral tilt angles are 7°.
DOI: 10.17188/1686916
title: Materials Data on AlV2Fe by Materials Project

description: VFeVAl crystallizes in the orthorhombic Cmm2 space group. The structure is three-dimensional. there are two inequivalent V sites. In the first V site, V is bonded in a 2-coordinate geometry to two equivalent V and two equivalent Fe atoms. Both V–V bond lengths are 2.56 Å. Both V–Fe bond lengths are 2.49 Å. In the second V site, V is bonded in a distorted body-centered cubic geometry to six V and two equivalent Al atoms. All V–V bond lengths are 2.61 Å. Both V–Al bond lengths are 2.69 Å. Fe is bonded in a 12-coordinate geometry to two equivalent V and two equivalent Al atoms. Both Fe–Al bond lengths are 2.48 Å. Al is bonded in a 2-coordinate geometry to two equivalent V and two equivalent Fe atoms.
DOI: 10.17188/1686917
title: Materials Data on Al2Zn2S5 by Materials Project

description: Zn2Al2S5 crystallizes in the hexagonal P6_3/mmc space group. The structure is two-dimensional and consists of two Zn2Al2S5 sheets oriented in the (0, 0, 1) direction. Zn2+ is bonded to six S2- atoms to form ZnS6 octahedra that share corners with six equivalent ZnS6 octahedra, corners with three equivalent AlS4 tetrahedra, edges with six equivalent ZnS6 octahedra, and a faceface with one ZnS6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are three shorter (2.48 Å) and three longer (2.60 Å) Zn–S bond lengths. Al3+ is bonded to four S2- atoms to form AlS4 tetrahedra that share corners with three equivalent ZnS6 octahedra and corners with six equivalent AlS4 tetrahedra. The corner-sharing octahedral tilt angles are 59°. There are one shorter (2.18 Å) and three longer (2.34 Å) Al–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to six equivalent Zn2+ atoms. In the second S2- site, S2- is bonded to three equivalent Zn2+ and one Al3+ atom to form distorted corner-sharing SAlZn3 trigonal pyramids. In the third S2- site, S2- is bonded in a trigonal non-coplanar geometry to three equivalent Al3+ atoms.
DOI: 10.17188/1686918
title: Materials Data on NaCaScZn(SiO3)4 by Materials Project

description: NaCaScZn(SiO3)4 is Esseneite-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.42–2.87 Å. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.83 Å. Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with six SiO4 tetrahedra and edges with two equivalent ZnO6 octahedra. There are a spread of Sc–O bond distances ranging from 2.04–2.23 Å. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six SiO4 tetrahedra and edges with two equivalent ScO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.07–2.20 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one ScO6 octahedra, corners with two equivalent ZnO6 octahedra, and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–58°. There are a spread of Si–O bond distances ranging from 1.61–1.69 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one ZnO6 octahedra, corners with two equivalent ScO6 octahedra, and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–59°. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Ca2+, and two Si4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Ca2+, and two Si4+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to one Ca2+, one Zn2+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+, one Sc3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Sc3+, one Zn2+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Sc3+, one Zn2+, and one Si4+ atom.
DOI: 10.17188/1686919
title: Materials Data on Li2CrO2 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: 10.17188/1686920
title: Materials Data on Na2CaSi by Materials Project

description: NaSiNaCa is alpha bismuth trifluoride-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional and consists of four sodium molecules and one SiNaCa framework. In the SiNaCa framework, Na1+ is bonded to four equivalent Si4- atoms to form NaSi4 tetrahedra that share corners with four equivalent CaSi4 tetrahedra, corners with twelve equivalent NaSi4 tetrahedra, and edges with six equivalent CaSi4 tetrahedra. All Na–Si bond lengths are 3.18 Å. Ca2+ is bonded to four equivalent Si4- atoms to form CaSi4 tetrahedra that share corners with four equivalent NaSi4 tetrahedra, corners with twelve equivalent CaSi4 tetrahedra, and edges with six equivalent NaSi4 tetrahedra. All Ca–Si bond lengths are 3.18 Å. Si4- is bonded in a body-centered cubic geometry to four equivalent Na1+ and four equivalent Ca2+ atoms.
DOI: 10.17188/1686921
title: Materials Data on Lu(PO3)3 by Materials Project

description: Lu(PO3)3 crystallizes in the cubic I-43d space group. The structure is three-dimensional. Lu3+ is bonded to six O2- atoms to form LuO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.18 Å) and three longer (2.19 Å) Lu–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LuO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–32°. There are a spread of P–O bond distances ranging from 1.49–1.61 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent P5+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Lu3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one Lu3+ and one P5+ atom.
DOI: 10.17188/1686922
title: Materials Data on LiCo(CO3)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: 10.17188/1686923
title: Materials Data on V2SiO4 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: 10.17188/1686924
title: Materials Data on Mn3(O2F)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