cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1720782
title: Materials Data on SrHg11 by Materials Project

description: SrHg11 crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sr is bonded to twelve Hg atoms to form SrHg12 cuboctahedra that share corners with four equivalent HgHg12 cuboctahedra and corners with eight equivalent SrHg12 cuboctahedra. There are four shorter (3.76 Å) and eight longer (3.82 Å) Sr–Hg bond lengths. There are four inequivalent Hg sites. In the first Hg site, Hg is bonded to twelve equivalent Hg atoms to form distorted HgHg12 cuboctahedra that share corners with twelve equivalent SrHg12 cuboctahedra. All Hg–Hg bond lengths are 3.41 Å. In the second Hg site, Hg is bonded in a 6-coordinate geometry to six Hg atoms. There are three shorter (3.10 Å) and three longer (3.12 Å) Hg–Hg bond lengths. In the third Hg site, Hg is bonded in a distorted q6 geometry to two equivalent Sr and eight Hg atoms. All Hg–Hg bond lengths are 3.21 Å. In the fourth Hg site, Hg is bonded in a 5-coordinate geometry to one Sr and five Hg atoms.
DOI: 10.17188/1720783
title: Materials Data on Zr3AlN4 by Materials Project

description: Zr3AlN4 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Zr3+ sites. In the first Zr3+ site, Zr3+ is bonded to six N3- atoms to form ZrN6 octahedra that share corners with six equivalent ZrN6 octahedra, edges with four equivalent AlN6 octahedra, and edges with eight ZrN6 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are a spread of Zr–N bond distances ranging from 2.23–2.28 Å. In the second Zr3+ site, Zr3+ is bonded to six N3- atoms to form ZrN6 octahedra that share corners with two equivalent AlN6 octahedra, corners with four equivalent ZrN6 octahedra, and edges with twelve ZrN6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.27 Å) and two longer (2.47 Å) Zr–N bond lengths. Al3+ is bonded to six N3- atoms to form AlN6 octahedra that share corners with two equivalent ZrN6 octahedra, corners with four equivalent AlN6 octahedra, edges with four equivalent AlN6 octahedra, and edges with eight equivalent ZrN6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.02 Å) and four longer (2.27 Å) Al–N bond lengths. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded to five Zr3+ and one Al3+ atom to form a mixture of corner and edge-sharing NZr5Al octahedra. The corner-sharing octahedra tilt angles range from 0–11°. In the second N3- site, N3- is bonded to two equivalent Zr3+ and four equivalent Al3+ atoms to form NZr2Al4 octahedra that share corners with six NZr2Al4 octahedra and edges with twelve NZr5Al octahedra. The corner-sharing octahedral tilt angles are 0°. In the third N3- site, N3- is bonded to six Zr3+ atoms to form NZr6 octahedra that share corners with six NZr2Al4 octahedra and edges with twelve NZr5Al octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1720784
title: Materials Data on Cs2GaHgCl6 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: 10.17188/1720785
title: Materials Data on AcCeMg2 by Materials Project

description: Mg2AcCe is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg is bonded in a body-centered cubic geometry to four equivalent Ac and four equivalent Ce atoms. All Mg–Ac bond lengths are 3.49 Å. All Mg–Ce bond lengths are 3.49 Å. Ac is bonded in a body-centered cubic geometry to eight equivalent Mg atoms. Ce is bonded in a body-centered cubic geometry to eight equivalent Mg atoms.
DOI: 10.17188/1720786
title: Materials Data on LaNO4 by Materials Project

description: LaONO3 crystallizes in the orthorhombic Pmmn space group. The structure is two-dimensional and consists of one LaONO3 sheet oriented in the (0, 0, 1) direction. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.35–2.71 Å. N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.23 Å) and two longer (1.28 Å) N–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the second O2- site, O2- is bonded to four equivalent La3+ atoms to form a mixture of distorted edge and corner-sharing OLa4 tetrahedra. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent La3+ and one N5+ atom.
DOI: 10.17188/1720787
title: Materials Data on K3Mg18Pb11 by Materials Project

description: K3Mg18Pb11 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 12-coordinate geometry to six Pb atoms. There are three shorter (3.70 Å) and three longer (3.74 Å) K–Pb bond lengths. In the second K site, K is bonded to six equivalent Mg and six equivalent Pb atoms to form distorted KMg6Pb6 cuboctahedra that share corners with eighteen MgPb4 tetrahedra and edges with nine MgPb4 tetrahedra. All K–Mg bond lengths are 3.92 Å. All K–Pb bond lengths are 3.72 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 5-coordinate geometry to five Pb atoms. There are a spread of Mg–Pb bond distances ranging from 3.05–3.19 Å. In the second Mg site, Mg is bonded to four Pb atoms to form distorted MgPb4 tetrahedra that share corners with two equivalent KMg6Pb6 cuboctahedra, corners with eleven MgPb4 tetrahedra, and edges with three MgPb4 tetrahedra. There are a spread of Mg–Pb bond distances ranging from 2.93–3.11 Å. In the third Mg site, Mg is bonded to four Pb atoms to form MgPb4 tetrahedra that share corners with twelve MgPb4 tetrahedra, an edgeedge with one KMg6Pb6 cuboctahedra, and edges with four MgPb4 tetrahedra. There are one shorter (2.95 Å) and three longer (3.03 Å) Mg–Pb bond lengths. In the fourth Mg site, Mg is bonded to one K and four Pb atoms to form distorted MgKPb4 tetrahedra that share a cornercorner with one KMg6Pb6 cuboctahedra, corners with eleven MgPb4 tetrahedra, an edgeedge with one KMg6Pb6 cuboctahedra, and edges with seven MgPb4 tetrahedra. There are a spread of Mg–Pb bond distances ranging from 2.99–3.06 Å. There are three inequivalent Pb sites. In the first Pb site, Pb is bonded in a 6-coordinate geometry to six Mg atoms. In the second Pb site, Pb is bonded in a 9-coordinate geometry to two K and seven Mg atoms. In the third Pb site, Pb is bonded in a 9-coordinate geometry to two equivalent K and seven Mg atoms.
DOI: 10.17188/1720788
title: Materials Data on SrCaZn2 by Materials Project

description: SrCaZn2 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. Sr is bonded in a 7-coordinate geometry to seven Zn atoms. There are a spread of Sr–Zn bond distances ranging from 3.32–3.37 Å. Ca is bonded in a 7-coordinate geometry to seven Zn atoms. There are a spread of Ca–Zn bond distances ranging from 3.21–3.54 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded in a 9-coordinate geometry to four equivalent Sr, three equivalent Ca, and two equivalent Zn atoms. Both Zn–Zn bond lengths are 2.63 Å. In the second Zn site, Zn is bonded in a 9-coordinate geometry to three equivalent Sr, four equivalent Ca, and two equivalent Zn atoms.
DOI: 10.17188/1720789
title: Materials Data on CdPt3O4 by Materials Project

description: Pt3CdO4 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Pt2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Pt–O bond lengths are 2.08 Å. Cd2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Cd–O bond lengths are 2.54 Å. O2- is bonded to three equivalent Pt2+ and two equivalent Cd2+ atoms to form a mixture of edge and corner-sharing OCd2Pt3 trigonal bipyramids.
DOI: 10.17188/1720790
title: Materials Data on ZnI6 by Materials Project

description: ZnI4(I)2 crystallizes in the orthorhombic Cmmm space group. The structure is zero-dimensional and consists of four hydriodic acid molecules and two ZnI4 clusters. In each ZnI4 cluster, Zn is bonded in a distorted square co-planar geometry to four equivalent I atoms. All Zn–I bond lengths are 2.66 Å. I is bonded in a single-bond geometry to one Zn atom.
DOI: 10.17188/1720792
title: Materials Data on Li2GePt by Materials Project

description: Li2PtGe crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Li2PtGe ribbons oriented in the (0, 1, 0) direction. Li is bonded in a linear geometry to one Pt and one Ge atom. The Li–Pt bond length is 2.41 Å. The Li–Ge bond length is 2.57 Å. Pt is bonded in a linear geometry to two equivalent Li atoms. Ge is bonded in a linear geometry to two equivalent Li atoms.
DOI: 10.17188/1720793
title: Materials Data on Na3Tc by Materials Project

description: Na3Tc crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four equivalent Tc3- atoms. All Na–Tc bond lengths are 3.35 Å. In the second Na1+ site, Na1+ is bonded in a square co-planar geometry to four equivalent Tc3- atoms. All Na–Tc bond lengths are 3.34 Å. Tc3- is bonded to twelve Na1+ atoms to form a mixture of face, edge, and corner-sharing TcNa12 cuboctahedra.
DOI: 10.17188/1720794
title: Materials Data on Ca2PbN2 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: 10.17188/1720795
title: Materials Data on Mo by Materials Project

description: Mo is beta Plutonium-like structured and crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are eight inequivalent Mo sites. In the first Mo site, Mo is bonded in a 10-coordinate geometry to eleven Mo atoms. There are a spread of Mo–Mo bond distances ranging from 2.63–3.17 Å. In the second Mo site, Mo is bonded in a 10-coordinate geometry to eleven Mo atoms. There are a spread of Mo–Mo bond distances ranging from 2.61–3.13 Å. In the third Mo site, Mo is bonded in a 12-coordinate geometry to twelve Mo atoms. There are a spread of Mo–Mo bond distances ranging from 2.68–3.11 Å. In the fourth Mo site, Mo is bonded in a 12-coordinate geometry to twelve Mo atoms. There are a spread of Mo–Mo bond distances ranging from 2.71–3.13 Å. In the fifth Mo site, Mo is bonded in a 12-coordinate geometry to eleven Mo atoms. There are a spread of Mo–Mo bond distances ranging from 2.66–3.07 Å. In the sixth Mo site, Mo is bonded in a 10-coordinate geometry to thirteen Mo atoms. There are a spread of Mo–Mo bond distances ranging from 2.57–3.46 Å. In the seventh Mo site, Mo is bonded in a 10-coordinate geometry to thirteen Mo atoms. There are one shorter (2.65 Å) and two longer (3.34 Å) Mo–Mo bond lengths. In the eighth Mo site, Mo is bonded in a 12-coordinate geometry to eleven Mo atoms.
DOI: 10.17188/1720796
title: Materials Data on Nd(GaCu)2 by Materials Project

description: Nd(CuGa)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Nd is bonded in a 8-coordinate geometry to eight equivalent Cu and eight equivalent Ga atoms. All Nd–Cu bond lengths are 3.18 Å. All Nd–Ga bond lengths are 3.35 Å. Cu is bonded in a 9-coordinate geometry to four equivalent Nd, one Cu, and four equivalent Ga atoms. The Cu–Cu bond length is 2.44 Å. All Cu–Ga bond lengths are 2.51 Å. Ga is bonded to four equivalent Nd and four equivalent Cu atoms to form a mixture of distorted face, edge, and corner-sharing GaNd4Cu4 tetrahedra.
DOI: 10.17188/1720797
title: Materials Data on BaNd2Sc2O7 by Materials Project

description: BaNd2Sc2O7 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.11 Å. Nd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Nd–O bond distances ranging from 2.29–2.62 Å. Sc3+ is bonded to six O2- atoms to form corner-sharing ScO6 octahedra. The corner-sharing octahedra tilt angles range from 9–32°. There are a spread of Sc–O bond distances ranging from 2.08–2.29 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Nd3+, and two equivalent Sc3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Nd3+ and two equivalent Sc3+ atoms. In the third O2- site, O2- is bonded to two equivalent Ba2+, two equivalent Nd3+, and two equivalent Sc3+ atoms to form distorted edge-sharing OBa2Nd2Sc2 octahedra. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Ba2+ and two equivalent Sc3+ atoms. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Nd3+ and one Sc3+ atom.
DOI: 10.17188/1720798
title: Materials Data on TlV2I3O13 by Materials Project

description: V2TlO13I3 crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. V5+ is bonded to six O2- atoms to form distorted corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 23–47°. There are a spread of V–O bond distances ranging from 1.66–2.30 Å. Tl1+ is bonded in a 1-coordinate geometry to seven O2- atoms. There are a spread of Tl–O bond distances ranging from 2.84–3.17 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Tl1+ and one I5+ atom. The O–I bond length is 1.81 Å. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V5+, one Tl1+, and one I5+ atom. The O–I bond length is 1.90 Å. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent V5+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent V5+ atoms. In the fifth O2- site, O2- is bonded in a single-bond geometry to one V5+ and one Tl1+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Tl1+ and two equivalent I5+ atoms. There are one shorter (1.81 Å) and one longer (2.77 Å) O–I bond lengths. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V5+ and one I5+ atom. The O–I bond length is 1.89 Å. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one V5+ and two I5+ atoms. There are one shorter (1.86 Å) and one longer (2.57 Å) O–I bond lengths. There are two inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a 6-coordinate geometry to six O2- atoms. In the second I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms.
DOI: 10.17188/1720799
title: Materials Data on Li2MnNi3O8 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: 10.17188/1720800
title: Materials Data on Li(CrS2)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: 10.17188/1720801
title: Materials Data on Li4V2Si(PO6)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: 10.17188/1720802
title: Materials Data on LiVO2 by Materials Project

description: LiVO2 is Caswellsilverite-like structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with nine equivalent VO6 octahedra, edges with three equivalent VO6 octahedra, edges with six equivalent LiO6 octahedra, and a faceface with one VO6 octahedra. The corner-sharing octahedra tilt angles range from 3–48°. There are a spread of Li–O bond distances ranging from 2.13–2.28 Å. V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with nine equivalent LiO6 octahedra, edges with three equivalent LiO6 octahedra, edges with six equivalent VO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–48°. There are four shorter (2.06 Å) and two longer (2.07 Å) V–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to three equivalent Li1+ and three equivalent V3+ atoms. In the second O2- site, O2- is bonded to three equivalent Li1+ and three equivalent V3+ atoms to form edge-sharing OLi3V3 octahedra.
DOI: 10.17188/1720803
title: Materials Data on VOF3 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: 10.17188/1720804
title: Materials Data on ScAgSn by Materials Project

description: ScAgSn crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. there are three inequivalent Sc sites. In the first Sc site, Sc is bonded in a 11-coordinate geometry to six Ag and five Sn atoms. There are a spread of Sc–Ag bond distances ranging from 3.14–3.41 Å. There are four shorter (3.06 Å) and one longer (3.24 Å) Sc–Sn bond lengths. In the second Sc site, Sc is bonded in a 5-coordinate geometry to six Ag and five Sn atoms. There are a spread of Sc–Ag bond distances ranging from 3.20–3.76 Å. There are a spread of Sc–Sn bond distances ranging from 3.04–3.08 Å. In the third Sc site, Sc is bonded in a 9-coordinate geometry to six Ag and five Sn atoms. There are a spread of Sc–Ag bond distances ranging from 3.17–3.61 Å. There are a spread of Sc–Sn bond distances ranging from 3.05–3.15 Å. There are two inequivalent Ag sites. In the first Ag site, Ag is bonded to six Sc, two equivalent Ag, and four Sn atoms to form distorted face-sharing AgSc6Ag2Sn4 cuboctahedra. Both Ag–Ag bond lengths are 3.05 Å. There are two shorter (2.77 Å) and two longer (2.83 Å) Ag–Sn bond lengths. In the second Ag site, Ag is bonded in a 12-coordinate geometry to six Sc, two Ag, and four Sn atoms. The Ag–Ag bond length is 3.04 Å. There are a spread of Ag–Sn bond distances ranging from 2.77–2.84 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 10-coordinate geometry to three Sc and six Ag atoms. In the second Sn site, Sn is bonded in a 9-coordinate geometry to six Sc and three Ag atoms.
DOI: 10.17188/1720805
title: Materials Data on CrH10N2Cl5O by Materials Project

description: CrH2OCl5(NH4)2 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of eight ammonium molecules and four CrH2OCl5 clusters. In each CrH2OCl5 cluster, Cr3+ is bonded in an octahedral geometry to one O2- and five Cl1- atoms. The Cr–O bond length is 2.06 Å. There are a spread of Cr–Cl bond distances ranging from 2.37–2.40 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. O2- is bonded in a distorted trigonal planar geometry to one Cr3+ and two equivalent H1+ atoms. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Cr3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Cr3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Cr3+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Cr3+ atom.
DOI: 10.17188/1720806
title: Materials Data on Nd3Se3N by Materials Project

description: Nd3NSe3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 1-coordinate geometry to one N3- and six Se2- atoms. The Nd–N bond length is 2.32 Å. There are a spread of Nd–Se bond distances ranging from 2.95–3.30 Å. In the second Nd3+ site, Nd3+ is bonded to one N3- and five Se2- atoms to form distorted edge-sharing NdSe5N octahedra. The Nd–N bond length is 2.28 Å. There are a spread of Nd–Se bond distances ranging from 2.97–3.23 Å. In the third Nd3+ site, Nd3+ is bonded in a 2-coordinate geometry to two equivalent N3- and five Se2- atoms. Both Nd–N bond lengths are 2.42 Å. There are a spread of Nd–Se bond distances ranging from 3.00–3.27 Å. N3- is bonded to four Nd3+ atoms to form NNd4 tetrahedra that share corners with three equivalent SeNd6 octahedra, corners with two equivalent SeNd5 square pyramids, corners with two equivalent NNd4 tetrahedra, edges with two equivalent SeNd6 octahedra, and edges with three equivalent SeNd5 square pyramids. The corner-sharing octahedra tilt angles range from 12–42°. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to five Nd3+ atoms. In the second Se2- site, Se2- is bonded to six Nd3+ atoms to form distorted SeNd6 octahedra that share corners with five equivalent SeNd5 square pyramids, corners with three equivalent NNd4 tetrahedra, edges with four equivalent SeNd6 octahedra, an edgeedge with one SeNd5 square pyramid, and edges with two equivalent NNd4 tetrahedra. In the third Se2- site, Se2- is bonded to five Nd3+ atoms to form distorted SeNd5 square pyramids that share corners with five equivalent SeNd6 octahedra, corners with two equivalent NNd4 tetrahedra, an edgeedge with one SeNd6 octahedra, edges with four equivalent SeNd5 square pyramids, and edges with three equivalent NNd4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–57°.