cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1758785
title: Materials Data on ZnP2C4NO8 by Materials Project

description: (C)2Zn(PO4)2C2N crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional and consists of eight aziridine molecules, sixteen methane molecules, and one Zn(PO4)2 framework. In the Zn(PO4)2 framework, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four equivalent PO4 tetrahedra. There is two shorter (1.95 Å) and two longer (1.96 Å) Zn–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one P5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom.
DOI: 10.17188/1758786
title: Materials Data on Li6Zr6HCl18 by Materials Project

description: Li6Zr6HCl18 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Li1+ is bonded to six Cl1- atoms to form LiCl6 octahedra that share corners with two equivalent LiCl6 octahedra, corners with three equivalent ZrHCl5 octahedra, edges with three equivalent LiCl6 octahedra, and edges with three equivalent ZrHCl5 octahedra. The corner-sharing octahedra tilt angles range from 7–18°. There are a spread of Li–Cl bond distances ranging from 2.46–2.87 Å. Zr+2.17+ is bonded to one H1- and five Cl1- atoms to form ZrHCl5 octahedra that share a cornercorner with one ZrHCl5 octahedra, corners with three equivalent LiCl6 octahedra, edges with three equivalent LiCl6 octahedra, and edges with four equivalent ZrHCl5 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. The Zr–H bond length is 2.26 Å. There are a spread of Zr–Cl bond distances ranging from 2.57–2.74 Å. H1- is bonded in an octahedral geometry to six equivalent Zr+2.17+ atoms. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+ and two equivalent Zr+2.17+ atoms. In the second Cl1- site, Cl1- is bonded in a T-shaped geometry to one Li1+ and two equivalent Zr+2.17+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Li1+ and one Zr+2.17+ atom.
DOI: 10.17188/1758787
title: Materials Data on Ba4(NbSe4)3 by Materials Project

description: Ba4(NbSe4)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve Se+1.92- atoms to form BaSe12 cuboctahedra that share corners with six BaSe12 cuboctahedra, corners with five NbSe6 octahedra, faces with eight BaSe12 cuboctahedra, and faces with four NbSe6 octahedra. The corner-sharing octahedra tilt angles range from 14–30°. There are a spread of Ba–Se bond distances ranging from 3.49–3.72 Å. In the second Ba2+ site, Ba2+ is bonded to twelve Se+1.92- atoms to form BaSe12 cuboctahedra that share corners with six BaSe12 cuboctahedra, corners with four NbSe6 octahedra, faces with eight BaSe12 cuboctahedra, and faces with five NbSe6 octahedra. The corner-sharing octahedra tilt angles range from 16–31°. There are a spread of Ba–Se bond distances ranging from 3.49–3.74 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six Se+1.92- atoms to form NbSe6 octahedra that share corners with six BaSe12 cuboctahedra, faces with six BaSe12 cuboctahedra, and faces with two equivalent NbSe6 octahedra. All Nb–Se bond lengths are 2.60 Å. In the second Nb5+ site, Nb5+ is bonded to six Se+1.92- atoms to form distorted NbSe6 octahedra that share corners with six BaSe12 cuboctahedra, faces with six BaSe12 cuboctahedra, and a faceface with one NbSe6 octahedra. There are a spread of Nb–Se bond distances ranging from 2.45–2.80 Å. There are six inequivalent Se+1.92- sites. In the first Se+1.92- site, Se+1.92- is bonded in a 6-coordinate geometry to four Ba2+ and two Nb5+ atoms. In the second Se+1.92- site, Se+1.92- is bonded in a distorted single-bond geometry to four Ba2+ and one Nb5+ atom. In the third Se+1.92- site, Se+1.92- is bonded in a distorted single-bond geometry to four Ba2+ and one Nb5+ atom. In the fourth Se+1.92- site, Se+1.92- is bonded in a 2-coordinate geometry to four Ba2+ and two Nb5+ atoms. In the fifth Se+1.92- site, Se+1.92- is bonded in a distorted single-bond geometry to four Ba2+ and one Nb5+ atom. In the sixth Se+1.92- site, Se+1.92- is bonded in a 2-coordinate geometry to four Ba2+ and two Nb5+ atoms.
DOI: 10.17188/1758789
title: Materials Data on Mg2CrWO6 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: 10.17188/1758790
title: Materials Data on Na3Ce by Materials Project

description: Na3Ce is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a body-centered cubic geometry to four equivalent Na and four equivalent Ce atoms. All Na–Na bond lengths are 3.68 Å. All Na–Ce bond lengths are 3.68 Å. In the second Na site, Na is bonded in a 8-coordinate geometry to eight equivalent Na and six equivalent Ce atoms. All Na–Ce bond lengths are 4.25 Å. Ce is bonded in a distorted body-centered cubic geometry to fourteen Na atoms.
DOI: 10.17188/1758794
title: Materials Data on SrMnTeO6 by Materials Project

description: SrMnTeO6 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.69–2.71 Å. Mn4+ is bonded to six O2- atoms to form distorted MnO6 pentagonal pyramids that share edges with three equivalent TeO6 pentagonal pyramids. There is four shorter (1.96 Å) and two longer (1.97 Å) Mn–O bond length. Te6+ is bonded to six O2- atoms to form distorted TeO6 pentagonal pyramids that share edges with three equivalent MnO6 pentagonal pyramids. All Te–O bond lengths are 1.97 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, one Mn4+, and one Te6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, one Mn4+, and one Te6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, one Mn4+, and one Te6+ atom.
DOI: 10.17188/1758795
title: Materials Data on Al2FeCo by Materials Project

description: Al2FeCo is Heusler-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Fe is bonded in a body-centered cubic geometry to eight equivalent Al atoms. All Fe–Al bond lengths are 2.48 Å. Co is bonded in a body-centered cubic geometry to eight equivalent Al atoms. All Co–Al bond lengths are 2.48 Å. Al is bonded in a body-centered cubic geometry to four equivalent Fe and four equivalent Co atoms.
DOI: 10.17188/1758796
title: Materials Data on CsK2Rb by Materials Project

description: CsRbK2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs is bonded in a body-centered cubic geometry to eight equivalent K atoms. All Cs–K bond lengths are 4.84 Å. Rb is bonded in a body-centered cubic geometry to eight equivalent K atoms. All Rb–K bond lengths are 4.84 Å. K is bonded in a body-centered cubic geometry to four equivalent Cs and four equivalent Rb atoms.
DOI: 10.17188/1758797
title: Materials Data on S(NO)2 by Materials Project

description: N2(SO2N)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four 1,3,5,2,4,6-trithiatriazinane 1,1,3,3,5,5-hexaoxide molecules and twelve ammonia molecules.
DOI: 10.17188/1758798
title: Materials Data on K2(TaSe2)3 by Materials Project

description: K3(TaSe2)4K(TaSe2)2 crystallizes in the hexagonal P-6m2 space group. The structure is two-dimensional and consists of one K(TaSe2)2 sheet oriented in the (0, 0, 1) direction and one K3(TaSe2)4 sheet oriented in the (0, 0, 1) direction. In the K(TaSe2)2 sheet, K1+ is bonded in a 12-coordinate geometry to six equivalent Se2- atoms. All K–Se bond lengths are 3.21 Å. Ta+3.33+ is bonded to six Se2- atoms to form distorted edge-sharing TaSe6 pentagonal pyramids. There are three shorter (2.62 Å) and three longer (2.64 Å) Ta–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent K1+ and three equivalent Ta+3.33+ atoms to form a mixture of distorted corner, edge, and face-sharing SeK3Ta3 octahedra. The corner-sharing octahedral tilt angles are 38°. In the second Se2- site, Se2- is bonded in a distorted T-shaped geometry to three equivalent Ta+3.33+ atoms. In the K3(TaSe2)4 sheet, there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 12-coordinate geometry to six Se2- atoms. There are three shorter (3.20 Å) and three longer (3.22 Å) K–Se bond lengths. In the second K1+ site, K1+ is bonded in a 12-coordinate geometry to six equivalent Se2- atoms. All K–Se bond lengths are 3.22 Å. There are two inequivalent Ta+3.33+ sites. In the first Ta+3.33+ site, Ta+3.33+ is bonded to six Se2- atoms to form distorted edge-sharing TaSe6 pentagonal pyramids. There are three shorter (2.62 Å) and three longer (2.64 Å) Ta–Se bond lengths. In the second Ta+3.33+ site, Ta+3.33+ is bonded to six Se2- atoms to form distorted edge-sharing TaSe6 pentagonal pyramids. All Ta–Se bond lengths are 2.63 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted T-shaped geometry to three equivalent Ta+3.33+ atoms. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to three equivalent K1+ and three equivalent Ta+3.33+ atoms. In the third Se2- site, Se2- is bonded to three equivalent K1+ and three equivalent Ta+3.33+ atoms to form a mixture of distorted corner, edge, and face-sharing SeK3Ta3 octahedra. The corner-sharing octahedral tilt angles are 37°. In the fourth Se2- site, Se2- is bonded to three equivalent K1+ and three equivalent Ta+3.33+ atoms to form a mixture of distorted corner, edge, and face-sharing SeK3Ta3 octahedra. The corner-sharing octahedral tilt angles are 37°.
DOI: 10.17188/1758799
title: Materials Data on Cs2YHgBr6 by Materials Project

description: Cs2YHgBr6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Br1- atoms to form CsBr12 cuboctahedra that share corners with twelve equivalent CsBr12 cuboctahedra, faces with six equivalent CsBr12 cuboctahedra, faces with four equivalent YBr6 octahedra, and faces with four equivalent HgBr6 octahedra. All Cs–Br bond lengths are 4.16 Å. Y3+ is bonded to six equivalent Br1- atoms to form YBr6 octahedra that share corners with six equivalent HgBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Y–Br bond lengths are 2.80 Å. Hg1+ is bonded to six equivalent Br1- atoms to form HgBr6 octahedra that share corners with six equivalent YBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Hg–Br bond lengths are 3.08 Å. Br1- is bonded in a 2-coordinate geometry to four equivalent Cs1+, one Y3+, and one Hg1+ atom.
DOI: 10.17188/1758801
title: Materials Data on Sm2Al4Fe13 by Materials Project

description: Sm2Fe13Al4 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 10-coordinate geometry to sixteen Fe and three equivalent Al atoms. There are a spread of Sm–Fe bond distances ranging from 3.06–3.33 Å. All Sm–Al bond lengths are 3.31 Å. In the second Sm site, Sm is bonded in a 9-coordinate geometry to fifteen Fe and four Al atoms. There are a spread of Sm–Fe bond distances ranging from 3.05–3.29 Å. There are one shorter (3.22 Å) and three longer (3.39 Å) Sm–Al bond lengths. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to two Sm, seven Fe, and three Al atoms. There are a spread of Fe–Fe bond distances ranging from 2.48–2.79 Å. There are a spread of Fe–Al bond distances ranging from 2.47–2.72 Å. In the second Fe site, Fe is bonded to three Sm, six Fe, and three Al atoms to form a mixture of distorted edge, face, and corner-sharing FeSm3Al3Fe6 cuboctahedra. Both Fe–Fe bond lengths are 2.46 Å. There are two shorter (2.50 Å) and one longer (2.66 Å) Fe–Al bond lengths. In the third Fe site, Fe is bonded to three Sm, seven Fe, and two equivalent Al atoms to form a mixture of distorted edge, face, and corner-sharing FeSm3Al2Fe7 cuboctahedra. The Fe–Fe bond length is 2.68 Å. Both Fe–Al bond lengths are 2.45 Å. In the fourth Fe site, Fe is bonded in a 4-coordinate geometry to one Sm, nine Fe, and four Al atoms. There are one shorter (2.40 Å) and three longer (2.54 Å) Fe–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 1-coordinate geometry to one Sm, ten Fe, and three equivalent Al atoms. All Al–Al bond lengths are 2.73 Å. In the second Al site, Al is bonded in a 9-coordinate geometry to two Sm, nine Fe, and one Al atom.
DOI: 10.17188/1758803
title: Materials Data on KSrN 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: 10.17188/1758804
title: Materials Data on Nd2Mo(SeO5)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: 10.17188/1758807
title: Materials Data on MgCoN2 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: 10.17188/1758808
title: Materials Data on Li5Mn3O8 by Materials Project

description: Li5Mn3O8 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent MnO6 octahedra, edges with four MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of Li–O bond distances ranging from 2.13–2.31 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent LiO6 octahedra, corners with three equivalent MnO6 octahedra, edges with five MnO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–12°. There are a spread of Li–O bond distances ranging from 2.06–2.12 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with six LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 7–12°. There are four shorter (2.04 Å) and two longer (2.18 Å) Li–O bond lengths. There are two inequivalent Mn+3.67+ sites. In the first Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with four equivalent MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–11°. There are four shorter (1.96 Å) and two longer (2.19 Å) Mn–O bond lengths. In the second Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with four MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of Mn–O bond distances ranging from 1.93–1.98 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and two Mn+3.67+ atoms to form a mixture of edge and corner-sharing OLi4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the second O2- site, O2- is bonded to four Li1+ and two equivalent Mn+3.67+ atoms to form a mixture of edge and corner-sharing OLi4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the third O2- site, O2- is bonded to three Li1+ and three Mn+3.67+ atoms to form a mixture of edge and corner-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°.
DOI: 10.17188/1758809
title: Materials Data on BaErMn2O5 by Materials Project

description: BaErMn2O5 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, faces with four equivalent MnO5 square pyramids, and faces with four equivalent MnO5 trigonal bipyramids. There are four shorter (2.81 Å) and eight longer (3.21 Å) Ba–O bond lengths. Er3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Er–O bond lengths are 2.42 Å. There are two inequivalent Mn+2.50+ sites. In the first Mn+2.50+ site, Mn+2.50+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share corners with five equivalent MnO5 square pyramids and faces with four equivalent BaO12 cuboctahedra. There are one shorter (2.07 Å) and four longer (2.09 Å) Mn–O bond lengths. In the second Mn+2.50+ site, Mn+2.50+ is bonded to five O2- atoms to form MnO5 square pyramids that share corners with five equivalent MnO5 trigonal bipyramids and faces with four equivalent BaO12 cuboctahedra. There are four shorter (1.97 Å) and one longer (2.11 Å) Mn–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Er3+, and two Mn+2.50+ atoms. In the second O2- site, O2- is bonded to four equivalent Ba2+ and two Mn+2.50+ atoms to form a mixture of edge and corner-sharing OBa4Mn2 octahedra. The corner-sharing octahedral tilt angles are 2°.
DOI: 10.17188/1758810
title: Materials Data on Cr(CoO3)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: 10.17188/1758811
title: Materials Data on Cd5(NO8)2 by Materials Project

description: Cd5(NO8)2 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two Cd5(NO8)2 sheets oriented in the (1, 0, 0) direction. there are three inequivalent Cd sites. In the first Cd site, Cd is bonded to six O atoms to form distorted corner-sharing CdO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are two shorter (2.04 Å) and four longer (2.57 Å) Cd–O bond lengths. In the second Cd site, Cd is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Cd–O bond distances ranging from 2.21–2.56 Å. In the third Cd site, Cd is bonded to six O atoms to form distorted CdO6 octahedra that share corners with two equivalent CdO6 octahedra and a cornercorner with one OCd3O tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Cd–O bond distances ranging from 2.28–2.67 Å. N is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.23 Å) and two longer (1.30 Å) N–O bond length. There are six inequivalent O sites. In the first O site, O is bonded to three Cd and one O atom to form OCd3O tetrahedra that share a cornercorner with one CdO6 octahedra and an edgeedge with one OCd3O tetrahedra. The corner-sharing octahedral tilt angles are 58°. The O–O bond length is 1.33 Å. In the second O site, O is bonded in a 4-coordinate geometry to three Cd and one O atom. The O–O bond length is 1.39 Å. In the third O site, O is bonded in a trigonal non-coplanar geometry to three Cd atoms. In the fourth O site, O is bonded in an L-shaped geometry to one Cd and one N atom. In the fifth O site, O is bonded in a single-bond geometry to one N atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Cd and one O atom.
DOI: 10.17188/1758812
title: Materials Data on ZrSnRh by Materials Project

description: RhZrSn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Zr is bonded in a 11-coordinate geometry to five Rh and six equivalent Sn atoms. There are four shorter (2.92 Å) and one longer (2.95 Å) Zr–Rh bond lengths. There are two shorter (3.09 Å) and four longer (3.18 Å) Zr–Sn bond lengths. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 9-coordinate geometry to three equivalent Zr and six equivalent Sn atoms. All Rh–Sn bond lengths are 2.70 Å. In the second Rh site, Rh is bonded in a 9-coordinate geometry to six equivalent Zr and three equivalent Sn atoms. All Rh–Sn bond lengths are 2.75 Å. Sn is bonded in a 10-coordinate geometry to six equivalent Zr and four Rh atoms.