cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1684578
title: Materials Data on Sr8SnPb3O16 by Materials Project

description: Sr8Pb3SnO16 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.37–3.03 Å. In the second Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.39–3.03 Å. In the third Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.37–3.03 Å. There are two inequivalent Pb4+ sites. In the first Pb4+ site, Pb4+ is bonded to six O2- atoms to form corner-sharing PbO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.13 Å) and two longer (2.18 Å) Pb–O bond lengths. In the second Pb4+ site, Pb4+ is bonded to six O2- atoms to form PbO6 octahedra that share corners with four equivalent SnO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.15 Å) and four longer (2.18 Å) Pb–O bond lengths. Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with four equivalent PbO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sn–O bond lengths are 2.08 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to five Sr2+ and one Sn4+ atom. In the second O2- site, O2- is bonded to five Sr2+ and one Pb4+ atom to form distorted OSr5Pb octahedra that share corners with seventeen OSr4Pb2 octahedra, edges with four equivalent OSr5Pb octahedra, and faces with four equivalent OSr4SnPb octahedra. The corner-sharing octahedra tilt angles range from 0–54°. In the third O2- site, O2- is bonded to five Sr2+ and one Pb4+ atom to form distorted OSr5Pb octahedra that share corners with seventeen OSr5Pb octahedra, edges with six OSr5Pb octahedra, and faces with four equivalent OSr4Pb2 octahedra. The corner-sharing octahedra tilt angles range from 0–54°. In the fourth O2- site, O2- is bonded to four equivalent Sr2+, one Pb4+, and one Sn4+ atom to form distorted OSr4SnPb octahedra that share corners with ten OSr5Pb octahedra, edges with two equivalent OSr4SnPb octahedra, and faces with six OSr5Pb octahedra. The corner-sharing octahedra tilt angles range from 0–54°. In the fifth O2- site, O2- is bonded to four Sr2+ and two equivalent Pb4+ atoms to form a mixture of face, edge, and corner-sharing OSr4Pb2 octahedra. The corner-sharing octahedra tilt angles range from 0–54°.
DOI: 10.17188/1684579
title: Materials Data on VBr2O 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: 10.17188/1684580
title: Materials Data on LiYF2 by Materials Project

description: LiYF2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional and consists of two LiYF2 frameworks. Li is bonded in a linear geometry to two equivalent F atoms. Both Li–F bond lengths are 1.90 Å. Y is bonded in a distorted rectangular see-saw-like geometry to four equivalent F atoms. All Y–F bond lengths are 2.37 Å. F is bonded in a distorted trigonal non-coplanar geometry to one Li and two equivalent Y atoms.
DOI: 10.17188/1684581
title: Materials Data on CsC2N3 by Materials Project

description: CsC2N3 crystallizes in the trigonal P3_121 space group. The structure is three-dimensional. Cs1+ is bonded to six equivalent N3- atoms to form edge-sharing CsN6 octahedra. There are a spread of Cs–N bond distances ranging from 3.22–3.31 Å. C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.19 Å) and one longer (1.29 Å) C–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 120 degrees geometry to two equivalent C4+ atoms. In the second N3- site, N3- is bonded in a 4-coordinate geometry to three equivalent Cs1+ and one C4+ atom.
DOI: 10.17188/1684582
title: Materials Data on Mg2Ni3MoS8 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: 10.17188/1684583
title: Materials Data on Cs4Na2ScGaF12 by Materials Project

description: Cs4Na2ScGaF12 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of Cs–F bond distances ranging from 3.22–3.49 Å. In the second Cs1+ site, Cs1+ is bonded to twelve F1- atoms to form distorted CsF12 cuboctahedra that share corners with six equivalent CsF12 cuboctahedra, corners with three equivalent NaF6 octahedra, faces with three equivalent CsF12 cuboctahedra, a faceface with one ScF6 octahedra, faces with three equivalent NaF6 octahedra, and faces with three equivalent GaF6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Cs–F bond distances ranging from 3.18–3.33 Å. Na1+ is bonded to six F1- atoms to form distorted NaF6 octahedra that share corners with three equivalent CsF12 cuboctahedra, corners with three equivalent ScF6 octahedra, faces with three equivalent CsF12 cuboctahedra, and a faceface with one GaF6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are three shorter (2.28 Å) and three longer (2.41 Å) Na–F bond lengths. Sc3+ is bonded to six equivalent F1- atoms to form ScF6 octahedra that share corners with six equivalent NaF6 octahedra and faces with two equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 8°. All Sc–F bond lengths are 2.04 Å. Ga3+ is bonded to six equivalent F1- atoms to form GaF6 octahedra that share faces with six equivalent CsF12 cuboctahedra and faces with two equivalent NaF6 octahedra. All Ga–F bond lengths are 1.94 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to four Cs1+, one Na1+, and one Ga3+ atom. In the second F1- site, F1- is bonded in a distorted linear geometry to four Cs1+, one Na1+, and one Sc3+ atom.
DOI: 10.17188/1684585
title: Materials Data on Cs3FeSe3 by Materials Project

description: Cs3FeSe3 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.54–3.68 Å. In the second Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.62–3.98 Å. Fe3+ is bonded to four Se2- atoms to form edge-sharing FeSe4 tetrahedra. There are two shorter (2.40 Å) and two longer (2.48 Å) Fe–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 7-coordinate geometry to five Cs1+ and two equivalent Fe3+ atoms. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to six Cs1+ and one Fe3+ atom.
DOI: 10.17188/1684586
title: Materials Data on PH30W12C9N3O40 by Materials Project

description: (WO3)12(C3H7NH3)3PO4 crystallizes in the trigonal R-3 space group. The structure is zero-dimensional and consists of six phosphoric acid molecules, eighteen trimethylazanium molecules, and six WO3 clusters. In each WO3 cluster, there are four inequivalent W sites. In the first W site, W is bonded in a 5-coordinate geometry to five O atoms. There are a spread of W–O bond distances ranging from 1.74–1.96 Å. In the second W site, W is bonded in a 5-coordinate geometry to five O atoms. There are a spread of W–O bond distances ranging from 1.74–1.96 Å. In the third W site, W is bonded in a 5-coordinate geometry to five O atoms. There are a spread of W–O bond distances ranging from 1.74–1.96 Å. In the fourth W site, W is bonded in a 5-coordinate geometry to five O atoms. There are a spread of W–O bond distances ranging from 1.74–1.95 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one W atom. In the second O site, O is bonded in a bent 150 degrees geometry to two W atoms. In the third O site, O is bonded in a single-bond geometry to one W atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to two W atoms. In the fifth O site, O is bonded in a single-bond geometry to one W atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to two W atoms. In the seventh O site, O is bonded in a bent 150 degrees geometry to two equivalent W atoms. In the eighth O site, O is bonded in a single-bond geometry to one W atom. In the ninth O site, O is bonded in a bent 120 degrees geometry to two W atoms. In the tenth O site, O is bonded in a bent 150 degrees geometry to two W atoms. In the eleventh O site, O is bonded in a bent 120 degrees geometry to two equivalent W atoms. In the twelfth O site, O is bonded in a bent 150 degrees geometry to two W atoms.
DOI: 10.17188/1684587
title: Materials Data on Nd3HfSb5 by Materials Project

description: Nd3HfSb5 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Nd3+ is bonded in a 9-coordinate geometry to nine Sb+2.60- atoms. There are a spread of Nd–Sb bond distances ranging from 3.22–3.38 Å. Hf4+ is bonded to six equivalent Sb+2.60- atoms to form face-sharing HfSb6 octahedra. All Hf–Sb bond lengths are 2.95 Å. There are two inequivalent Sb+2.60- sites. In the first Sb+2.60- site, Sb+2.60- is bonded to five equivalent Nd3+ and two equivalent Hf4+ atoms to form a mixture of distorted face, edge, and corner-sharing SbNd5Hf2 pentagonal bipyramids. In the second Sb+2.60- site, Sb+2.60- is bonded in a 8-coordinate geometry to six equivalent Nd3+ and two equivalent Sb+2.60- atoms. Both Sb–Sb bond lengths are 3.18 Å.
DOI: 10.17188/1684588
title: Materials Data on Gd2MgAl by Materials Project

description: MgGd2Al 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 eight equivalent Gd atoms. All Mg–Gd bond lengths are 3.22 Å. Gd is bonded in a body-centered cubic geometry to four equivalent Mg and four equivalent Al atoms. All Gd–Al bond lengths are 3.22 Å. Al is bonded in a body-centered cubic geometry to eight equivalent Gd atoms.
DOI: 10.17188/1684589
title: Materials Data on Mn2AsP by Materials Project

description: Mn2AsP is Modderite-derived structured and crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to two equivalent As3- and four equivalent P1- atoms to form a mixture of distorted edge, face, and corner-sharing MnAs2P4 octahedra. The corner-sharing octahedral tilt angles are 51°. There are one shorter (2.36 Å) and one longer (2.45 Å) Mn–As bond lengths. There are two shorter (2.38 Å) and two longer (2.39 Å) Mn–P bond lengths. In the second Mn2+ site, Mn2+ is bonded in a 6-coordinate geometry to four equivalent As3- and two equivalent P1- atoms. There are two shorter (2.40 Å) and two longer (2.45 Å) Mn–As bond lengths. There are one shorter (2.26 Å) and one longer (2.60 Å) Mn–P bond lengths. As3- is bonded in a 6-coordinate geometry to six Mn2+ atoms. P1- is bonded in a 6-coordinate geometry to six Mn2+ atoms.
DOI: 10.17188/1684590
title: Materials Data on Tb2TiCuO6 by Materials Project

description: Tb2TiCuO6 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Tb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tb–O bond distances ranging from 2.21–2.56 Å. Ti4+ is bonded to five O2- atoms to form corner-sharing TiO5 trigonal bipyramids. There are a spread of Ti–O bond distances ranging from 1.86–2.11 Å. Cu2+ is bonded to five O2- atoms to form corner-sharing CuO5 trigonal bipyramids. There are two shorter (1.91 Å) and three longer (2.11 Å) Cu–O bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Tb3+ and one Ti4+ atom. In the second O2- site, O2- is bonded to three equivalent Tb3+ and one Cu2+ atom to form OTb3Cu tetrahedra that share corners with seven equivalent OTb3Cu tetrahedra and edges with three equivalent OTb2Cu3 trigonal bipyramids. In the third O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Tb3+ and three equivalent Cu2+ atoms to form OTb2Cu3 trigonal bipyramids that share corners with six equivalent OTb2Cu3 trigonal bipyramids and edges with six equivalent OTb3Cu tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Tb3+ and one Ti4+ atom. All O–Tb bond lengths are 2.45 Å.
DOI: 10.17188/1684591
title: Materials Data on SrMnOF5 by Materials Project

description: SrMnOF5 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Sr is bonded in a 9-coordinate geometry to two equivalent O and seven F atoms. There are one shorter (2.85 Å) and one longer (2.87 Å) Sr–O bond lengths. There are a spread of Sr–F bond distances ranging from 2.46–2.69 Å. Mn is bonded to six F atoms to form corner-sharing MnF6 octahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Mn–F bond distances ranging from 1.86–2.07 Å. O is bonded in a bent 150 degrees geometry to two equivalent Sr atoms. There are three inequivalent F sites. In the first F site, F is bonded in a distorted trigonal non-coplanar geometry to one Sr and two equivalent Mn atoms. In the second F site, F is bonded in a bent 150 degrees geometry to one Sr and one Mn atom. In the third F site, F is bonded in a 3-coordinate geometry to two equivalent Sr and one Mn atom.
DOI: 10.17188/1684592
title: Materials Data on Tb2FeC4 by Materials Project

description: Tb2FeC4 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Tb3+ is bonded in a 7-coordinate geometry to seven C2- atoms. There are a spread of Tb–C bond distances ranging from 2.42–2.70 Å. Fe2+ is bonded to four equivalent C2- atoms to form distorted FeC4 trigonal pyramids that share corners with four equivalent CTb5C octahedra and edges with two equivalent FeC4 trigonal pyramids. The corner-sharing octahedral tilt angles are 42°. All Fe–C bond lengths are 1.92 Å. There are two inequivalent C2- sites. In the first C2- site, C2- is bonded to five equivalent Tb3+ and one C2- atom to form distorted CTb5C octahedra that share corners with six equivalent CTb5C octahedra, corners with two equivalent FeC4 trigonal pyramids, and edges with seven equivalent CTb5C octahedra. The corner-sharing octahedra tilt angles range from 8–55°. The C–C bond length is 1.38 Å. In the second C2- site, C2- is bonded in a 5-coordinate geometry to two equivalent Tb3+, two equivalent Fe2+, and one C2- atom.
DOI: 10.17188/1684593
title: Materials Data on P4Se3Br2 by Materials Project

description: P4Se3Br2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight P4Se3Br2 clusters. there are two inequivalent P2+ sites. In the first P2+ site, P2+ is bonded in a water-like geometry to one Se2- and one Br1- atom. The P–Se bond length is 2.30 Å. The P–Br bond length is 2.29 Å. In the second P2+ site, P2+ is bonded in a water-like geometry to two Se2- atoms. There are one shorter (2.26 Å) and one longer (2.29 Å) P–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a water-like geometry to two P2+ atoms. In the second Se2- site, Se2- is bonded in a distorted water-like geometry to two equivalent P2+ atoms. Br1- is bonded in a single-bond geometry to one P2+ atom.
DOI: 10.17188/1684594
title: Materials Data on Er2PtAu by Materials Project

description: Er2PtAu crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded in a 7-coordinate geometry to four equivalent Pt and three equivalent Au atoms. There are two shorter (3.01 Å) and two longer (3.02 Å) Er–Pt bond lengths. There are a spread of Er–Au bond distances ranging from 2.92–3.02 Å. In the second Er site, Er is bonded in a 7-coordinate geometry to three equivalent Pt and four equivalent Au atoms. There are a spread of Er–Pt bond distances ranging from 2.84–3.06 Å. There are two shorter (3.02 Å) and two longer (3.04 Å) Er–Au bond lengths. Pt is bonded in a 9-coordinate geometry to seven Er and two equivalent Au atoms. Both Pt–Au bond lengths are 2.93 Å. Au is bonded in a 9-coordinate geometry to seven Er and two equivalent Pt atoms.
DOI: 10.17188/1684595
title: Materials Data on CoPO4 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: 10.17188/1684597
title: Materials Data on Ba4MgC4(N4F)2 by Materials Project

description: Ba4MgC4(N4F)2 is Potassium Silver Cyanide-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to six N3- and two equivalent F1- atoms. There are a spread of Ba–N bond distances ranging from 2.80–3.26 Å. There are one shorter (2.70 Å) and one longer (2.76 Å) Ba–F bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 2-coordinate geometry to four N3- and two equivalent F1- atoms. There are a spread of Ba–N bond distances ranging from 2.85–3.15 Å. There are one shorter (2.61 Å) and one longer (2.72 Å) Ba–F bond lengths. Mg2+ is bonded in an octahedral geometry to six N3- atoms. There are four shorter (2.21 Å) and two longer (2.27 Å) Mg–N bond lengths. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. Both C–N bond lengths are 1.24 Å. In the second C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. Both C–N bond lengths are 1.24 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a 2-coordinate geometry to two Ba2+, one Mg2+, and one C4+ atom. In the second N3- site, N3- is bonded in a 2-coordinate geometry to two Ba2+, one Mg2+, and one C4+ atom. In the third N3- site, N3- is bonded in a distorted bent 150 degrees geometry to three Ba2+, one Mg2+, and one C4+ atom. In the fourth N3- site, N3- is bonded in a distorted single-bond geometry to three Ba2+ and one C4+ atom. F1- is bonded to four Ba2+ atoms to form a mixture of distorted corner and edge-sharing FBa4 tetrahedra.
DOI: 10.17188/1684598
title: Materials Data on Cs2AlTlI6 by Materials Project

description: Cs2TlAlI6 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 I1- atoms to form CsI12 cuboctahedra that share corners with twelve equivalent CsI12 cuboctahedra, faces with six equivalent CsI12 cuboctahedra, faces with four equivalent TlI6 octahedra, and faces with four equivalent AlI6 octahedra. All Cs–I bond lengths are 4.37 Å. Tl1+ is bonded to six equivalent I1- atoms to form TlI6 octahedra that share corners with six equivalent AlI6 octahedra and faces with eight equivalent CsI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Tl–I bond lengths are 3.37 Å. Al3+ is bonded to six equivalent I1- atoms to form AlI6 octahedra that share corners with six equivalent TlI6 octahedra and faces with eight equivalent CsI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Al–I bond lengths are 2.79 Å. I1- is bonded in a 2-coordinate geometry to four equivalent Cs1+, one Tl1+, and one Al3+ atom.
DOI: 10.17188/1684599
title: Materials Data on Hf2CoCu by Materials Project

description: Hf2CoCu is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Hf is bonded in a body-centered cubic geometry to four equivalent Co and four equivalent Cu atoms. All Hf–Co bond lengths are 2.76 Å. All Hf–Cu bond lengths are 2.76 Å. Co is bonded in a body-centered cubic geometry to eight equivalent Hf atoms. Cu is bonded in a body-centered cubic geometry to eight equivalent Hf atoms.
DOI: 10.17188/1684600
title: Materials Data on TbGa2Ag by Materials Project

description: TbAgGa2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Tb is bonded in a 11-coordinate geometry to five equivalent Ag and nine Ga atoms. There are a spread of Tb–Ag bond distances ranging from 3.22–3.44 Å. There are a spread of Tb–Ga bond distances ranging from 3.00–3.49 Å. Ag is bonded in a 12-coordinate geometry to five equivalent Tb, two equivalent Ag, and five Ga atoms. Both Ag–Ag bond lengths are 3.03 Å. There are a spread of Ag–Ga bond distances ranging from 2.68–2.88 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to four equivalent Tb, three equivalent Ag, and three equivalent Ga atoms. There are two shorter (2.65 Å) and one longer (2.74 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 10-coordinate geometry to five equivalent Tb, two equivalent Ag, and three equivalent Ga atoms.