cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1713793
title: Materials Data on Ca9Pr11Mn20O60 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: 10.17188/1713795
title: Materials Data on SrMg by Materials Project

description: SrMg crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a 12-coordinate geometry to three equivalent Sr and three equivalent Mg atoms. All Sr–Sr bond lengths are 4.30 Å. All Sr–Mg bond lengths are 3.59 Å. In the second Sr site, Sr is bonded to twelve Sr atoms to form a mixture of edge, face, and corner-sharing SrSr12 cuboctahedra. All Sr–Sr bond lengths are 4.25 Å. There are two inequivalent Mg sites. In the first Mg site, Mg is bonded to six equivalent Mg atoms to form distorted edge-sharing MgMg6 pentagonal pyramids. All Mg–Mg bond lengths are 3.02 Å. In the second Mg site, Mg is bonded in a 6-coordinate geometry to three equivalent Sr and three equivalent Mg atoms.
DOI: 10.17188/1713796
title: Materials Data on MnOF 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: 10.17188/1713797
title: Materials Data on CoReO4 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: 10.17188/1713798
title: Materials Data on ThN3F7 by Materials Project

description: ThNF6FN2 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of four azane;hydrofluoride molecules and two ThNF6 ribbons oriented in the (1, 0, 0) direction. In each ThNF6 ribbon, Th4+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Th–F bond distances ranging from 2.16–2.39 Å. N1+ is bonded in a distorted T-shaped geometry to three F1- atoms. There is one shorter (1.31 Å) and two longer (1.94 Å) N–F bond length. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted water-like geometry to two equivalent Th4+ atoms. In the second F1- site, F1- is bonded in a single-bond geometry to one Th4+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one N1+ atom. In the fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Th4+ and one N1+ atom.
DOI: 10.17188/1713800
title: Materials Data on Be2Tl2Co(O3F4)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: 10.17188/1713801
title: Materials Data on LaTl2P2S7 by Materials Project

description: LaTl2P2S7 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. La2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of La–S bond distances ranging from 2.93–3.27 Å. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a distorted q6 geometry to ten S2- atoms. There are a spread of Tl–S bond distances ranging from 3.37–3.72 Å. In the second Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Tl–S bond distances ranging from 3.21–3.68 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are one shorter (2.02 Å) and two longer (2.04 Å) P–S bond lengths. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are three shorter (2.05 Å) and one longer (2.07 Å) P–S bond lengths. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to one La2+, one Tl1+, and one P5+ atom. In the second S2- site, S2- is bonded in a distorted single-bond geometry to one La2+, three Tl1+, and one P5+ atom. In the third S2- site, S2- is bonded in a 2-coordinate geometry to one La2+, three equivalent Tl1+, and one P5+ atom. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to one La2+, three Tl1+, and one P5+ atom. In the fifth S2- site, S2- is bonded in a 1-coordinate geometry to one La2+, three Tl1+, and one P5+ atom.
DOI: 10.17188/1713802
title: Materials Data on ZrCl3 by Materials Project

description: ZrCl3 is Bismuth triodide structured and crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one ZrCl3 sheet oriented in the (0, 0, 1) direction. Zr3+ is bonded to six Cl1- atoms to form edge-sharing ZrCl6 octahedra. There are a spread of Zr–Cl bond distances ranging from 2.51–2.71 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Zr3+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two equivalent Zr3+ atoms. In the third Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Zr3+ atoms.
DOI: 10.17188/1713803
title: Materials Data on CoPH6NO5 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: 10.17188/1713805
title: Materials Data on K2HgAu by Materials Project

description: K2AuHg is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K is bonded in a body-centered cubic geometry to four equivalent Au and four equivalent Hg atoms. All K–Au bond lengths are 3.57 Å. All K–Hg bond lengths are 3.57 Å. Au is bonded in a body-centered cubic geometry to eight equivalent K atoms. Hg is bonded in a body-centered cubic geometry to eight equivalent K atoms.
DOI: 10.17188/1713806
title: Materials Data on TaTiBe4 by Materials Project

description: Be4TiTa is Hexagonal Laves-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Be is bonded to six equivalent Be, three equivalent Ti, and three equivalent Ta atoms to form a mixture of corner, edge, and face-sharing BeTa3Ti3Be6 cuboctahedra. There are three shorter (2.28 Å) and three longer (2.29 Å) Be–Be bond lengths. All Be–Ti bond lengths are 2.68 Å. All Be–Ta bond lengths are 2.68 Å. Ti is bonded in a 12-coordinate geometry to twelve equivalent Be and four equivalent Ta atoms. All Ti–Ta bond lengths are 2.80 Å. Ta is bonded in a 12-coordinate geometry to twelve equivalent Be and four equivalent Ti atoms.
DOI: 10.17188/1713807
title: Materials Data on Sr2Ca14Mn14Al2O47 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: 10.17188/1713808
title: Materials Data on Li6Ti15Co3O32 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: 10.17188/1713809
title: Materials Data on Li2Nd(NO3)5 by Materials Project

description: Li2Nd(NO3)5 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Li1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Li–O bond distances ranging from 2.10–2.69 Å. There are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded to twelve O2- atoms to form corner-sharing NdO12 cuboctahedra. There are a spread of Nd–O bond distances ranging from 2.63–2.67 Å. In the second Nd3+ site, Nd3+ is bonded to twelve O2- atoms to form corner-sharing NdO12 cuboctahedra. There are a spread of Nd–O bond distances ranging from 2.60–2.75 Å. There are four inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.23 Å) and two longer (1.29 Å) N–O bond length. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.25 Å) and one longer (1.30 Å) N–O bond length. In the third N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.24–1.29 Å. In the fourth N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.26 Å) and two longer (1.27 Å) N–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Nd3+, and one N5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+ and one N5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Nd3+, and one N5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Nd3+ and one N5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Nd3+, and one N5+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to two equivalent Li1+ and one N5+ atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Li1+, one Nd3+, and one N5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+ and one N5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Li1+ and one N5+ atom. In the tenth O2- site, O2- is bonded in a T-shaped geometry to two equivalent Li1+ and one N5+ atom.
DOI: 10.17188/1713810
title: Materials Data on Rb2Cr5F17 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: 10.17188/1713811
title: Materials Data on CrCoBr3 by Materials Project

description: CrCoBr3 crystallizes in the hexagonal P6_3/mmc space group. The structure is one-dimensional and consists of two chromium molecules and one CoBr3 ribbon oriented in the (0, 0, 1) direction. In the CoBr3 ribbon, Co1+ is bonded to six equivalent Br1- atoms to form face-sharing CoBr6 octahedra. All Co–Br bond lengths are 2.55 Å. Br1- is bonded in a 2-coordinate geometry to two equivalent Co1+ atoms.
DOI: 10.17188/1713812
title: Materials Data on La2Rh2I by Materials Project

description: La2Rh2I crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. La is bonded in a 9-coordinate geometry to six equivalent Rh and three equivalent I atoms. There are three shorter (3.14 Å) and three longer (3.16 Å) La–Rh bond lengths. All La–I bond lengths are 3.60 Å. Rh is bonded in a 9-coordinate geometry to six equivalent La and three equivalent Rh atoms. All Rh–Rh bond lengths are 2.52 Å. I is bonded in a 6-coordinate geometry to six equivalent La atoms.
DOI: 10.17188/1713813
title: Materials Data on YbSeF by Materials Project

description: YbSeF crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded in a distorted hexagonal planar geometry to two equivalent Se2- and six equivalent F1- atoms. Both Yb–Se bond lengths are 3.29 Å. All Yb–F bond lengths are 2.32 Å. In the second Yb3+ site, Yb3+ is bonded to six equivalent Se2- atoms to form edge-sharing YbSe6 octahedra. All Yb–Se bond lengths are 2.86 Å. Se2- is bonded in a rectangular see-saw-like geometry to four Yb3+ atoms. F1- is bonded in a trigonal planar geometry to three equivalent Yb3+ atoms.
DOI: 10.17188/1713814
title: Materials Data on Rb2Zn2(MoO4)3 by Materials Project

description: Rb2Zn2(MoO4)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Rb–O bond distances ranging from 2.88–3.35 Å. In the second Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 2.76–3.11 Å. There are three inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 36–59°. There are a spread of Mo–O bond distances ranging from 1.76–1.85 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 45–54°. There are a spread of Mo–O bond distances ranging from 1.76–1.83 Å. In the third Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with five ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 37–71°. There are a spread of Mo–O bond distances ranging from 1.75–1.87 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six O2- atoms to form distorted ZnO6 octahedra that share corners with six MoO4 tetrahedra and edges with two ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.06–2.53 Å. In the second Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six MoO4 tetrahedra and an edgeedge with one ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.08–2.32 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+, one Mo6+, and one Zn2+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two Zn2+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Mo6+, and one Zn2+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one Mo6+, and one Zn2+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Mo6+ and two Zn2+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Mo6+, and one Zn2+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Mo6+ and two equivalent Zn2+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Mo6+, and one Zn2+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+ and one Mo6+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+ and one Mo6+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Mo6+, and one Zn2+ atom.
DOI: 10.17188/1713817
title: Materials Data on K3TbCl6 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: 10.17188/1713819
title: Materials Data on UI2O9 by Materials Project

description: UO9I2 crystallizes in the orthorhombic Pbcn space group. The structure is two-dimensional and consists of two UO9I2 sheets oriented in the (0, 0, 1) direction. U is bonded in a distorted pentagonal bipyramidal geometry to seven O atoms. There are a spread of U–O bond distances ranging from 1.83–2.42 Å. There are five inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.84 Å. In the second O site, O is bonded in a bent 150 degrees geometry to one U and one I atom. The O–I bond length is 1.83 Å. In the third O site, O is bonded in a single-bond geometry to one U atom. In the fourth O site, O is bonded in a single-bond geometry to one U atom. 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. I is bonded in a 3-coordinate geometry to three O atoms.
DOI: 10.17188/1713820
title: Materials Data on LiNi(PO3)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: 10.17188/1713821
title: Materials Data on YbTiCdSbO7 by Materials Project

description: YbTiCdSbO7 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Yb3+ is bonded to eight O2- atoms to form distorted YbO8 hexagonal bipyramids that share edges with two equivalent YbO8 hexagonal bipyramids, edges with four equivalent CdO8 hexagonal bipyramids, edges with two equivalent SbO6 octahedra, and edges with four equivalent TiO6 octahedra. There are a spread of Yb–O bond distances ranging from 2.29–2.63 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four equivalent SbO6 octahedra, edges with two equivalent CdO8 hexagonal bipyramids, and edges with four equivalent YbO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 44–45°. There is two shorter (1.94 Å) and four longer (1.98 Å) Ti–O bond length. Cd2+ is bonded to eight O2- atoms to form distorted CdO8 hexagonal bipyramids that share edges with two equivalent CdO8 hexagonal bipyramids, edges with four equivalent YbO8 hexagonal bipyramids, edges with two equivalent TiO6 octahedra, and edges with four equivalent SbO6 octahedra. There are a spread of Cd–O bond distances ranging from 2.19–2.64 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with four equivalent TiO6 octahedra, edges with two equivalent YbO8 hexagonal bipyramids, and edges with four equivalent CdO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 45–48°. There are four shorter (1.99 Å) and two longer (2.03 Å) Sb–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Yb3+ and two equivalent Cd2+ atoms to form corner-sharing OYb2Cd2 tetrahedra. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Yb3+ and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Cd2+ and two equivalent Sb5+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Yb3+, one Ti4+, one Cd2+, and one Sb5+ atom.
DOI: 10.17188/1713822
title: Materials Data on Sm2(WO4)3 by Materials Project

description: Sm2(WO4)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded to six O2- atoms to form SmO6 octahedra that share corners with six WO4 tetrahedra. There are a spread of Sm–O bond distances ranging from 2.31–2.35 Å. In the second Sm3+ site, Sm3+ is bonded to six O2- atoms to form SmO6 octahedra that share corners with six WO4 tetrahedra. There are a spread of Sm–O bond distances ranging from 2.31–2.36 Å. There are three inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with four SmO6 octahedra. The corner-sharing octahedra tilt angles range from 12–33°. There is three shorter (1.81 Å) and one longer (1.82 Å) W–O bond length. In the second W6+ site, W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with four SmO6 octahedra. The corner-sharing octahedra tilt angles range from 6–34°. There is one shorter (1.81 Å) and three longer (1.82 Å) W–O bond length. In the third W6+ site, W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with four SmO6 octahedra. The corner-sharing octahedra tilt angles range from 11–34°. There is three shorter (1.81 Å) and one longer (1.82 Å) W–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Sm3+ and one W6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Sm3+ and one W6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Sm3+ and one W6+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sm3+ and one W6+ atom. In the fifth O2- site, O2- is bonded in a linear geometry to one Sm3+ and one W6+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sm3+ and one W6+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Sm3+ and one W6+ atom. In the eighth O2- site, O2- is bonded in a linear geometry to one Sm3+ and one W6+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sm3+ and one W6+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sm3+ and one W6+ atom. In the eleventh O2- site, O2- is bonded in a linear geometry to one Sm3+ and one W6+ atom. In the twelfth O2- site, O2- is bonded in a linear geometry to one Sm3+ and one W6+ atom.