cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1195101
title: Materials Data on RbGdTe4 by Materials Project

description: RbGdTe4 crystallizes in the tetragonal P4/nbm space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to eight equivalent Te1- atoms. All Rb–Te bond lengths are 3.81 Å. Gd3+ is bonded in a 8-coordinate geometry to eight equivalent Te1- atoms. All Gd–Te bond lengths are 3.23 Å. Te1- is bonded in a 5-coordinate geometry to two equivalent Rb1+, two equivalent Gd3+, and one Te1- atom. The Te–Te bond length is 2.84 Å.
DOI: 10.17188/1195102
title: Materials Data on Sr4In2N by Materials Project

description: Sr4In2N crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a single-bond geometry to six equivalent In and one N atom. There are two shorter (3.54 Å) and four longer (3.74 Å) Sr–In bond lengths. The Sr–N bond length is 2.53 Å. In the second Sr site, Sr is bonded in a linear geometry to four equivalent In and two equivalent N atoms. All Sr–In bond lengths are 3.86 Å. Both Sr–N bond lengths are 2.64 Å. In is bonded to ten Sr and two equivalent In atoms to form distorted InSr10In2 cuboctahedra that share corners with eight equivalent InSr10In2 cuboctahedra, corners with two equivalent NSr6 octahedra, edges with four equivalent InSr10In2 cuboctahedra, faces with seven equivalent InSr10In2 cuboctahedra, and faces with four equivalent NSr6 octahedra. The corner-sharing octahedral tilt angles are 48°. Both In–In bond lengths are 3.36 Å. N is bonded to six Sr atoms to form NSr6 octahedra that share corners with four equivalent InSr10In2 cuboctahedra, corners with four equivalent NSr6 octahedra, and faces with eight equivalent InSr10In2 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1195103
title: Materials Data on ZrSiTe by Materials Project

description: ZrSiTe crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of one ZrSiTe sheet oriented in the (0, 0, 1) direction. Zr is bonded in a 8-coordinate geometry to four equivalent Si and four equivalent Te atoms. All Zr–Si bond lengths are 2.83 Å. All Zr–Te bond lengths are 2.94 Å. Si is bonded in a 8-coordinate geometry to four equivalent Zr and four equivalent Si atoms. All Si–Si bond lengths are 2.62 Å. Te is bonded in a 4-coordinate geometry to four equivalent Zr atoms.
DOI: 10.17188/1195104
title: Materials Data on GdSn3 by Materials Project

description: GdSn3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Gd is bonded to twelve equivalent Sn atoms to form a mixture of face and corner-sharing GdSn12 cuboctahedra. All Gd–Sn bond lengths are 3.35 Å. Sn is bonded in a distorted square co-planar geometry to four equivalent Gd atoms.
DOI: 10.17188/1195105
title: Materials Data on Pu5Ru3 by Materials Project

description: Pu5Ru3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Pu sites. In the first Pu site, Pu is bonded in a 6-coordinate geometry to six Ru atoms. There are a spread of Pu–Ru bond distances ranging from 2.91–3.25 Å. In the second Pu site, Pu is bonded to four equivalent Ru atoms to form distorted edge-sharing PuRu4 tetrahedra. All Pu–Ru bond lengths are 2.66 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a 10-coordinate geometry to ten Pu atoms. In the second Ru site, Ru is bonded in a 10-coordinate geometry to eight equivalent Pu atoms.
DOI: 10.17188/1195106
title: Materials Data on Ce3Ga by Materials Project

description: Ce3Ga is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ce is bonded to eight equivalent Ce and four equivalent Ga atoms to form distorted CeCe8Ga4 cuboctahedra that share corners with twelve equivalent CeCe8Ga4 cuboctahedra, edges with eight equivalent GaCe12 cuboctahedra, edges with sixteen equivalent CeCe8Ga4 cuboctahedra, faces with four equivalent GaCe12 cuboctahedra, and faces with fourteen equivalent CeCe8Ga4 cuboctahedra. All Ce–Ce bond lengths are 3.29 Å. All Ce–Ga bond lengths are 3.29 Å. Ga is bonded to twelve equivalent Ce atoms to form GaCe12 cuboctahedra that share corners with twelve equivalent GaCe12 cuboctahedra, edges with twenty-four equivalent CeCe8Ga4 cuboctahedra, faces with six equivalent GaCe12 cuboctahedra, and faces with twelve equivalent CeCe8Ga4 cuboctahedra.
DOI: 10.17188/1195107
title: Materials Data on PbO by Materials Project

description: PbO is lead oxide structured and crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of one PbO sheet oriented in the (0, 0, 1) direction. Pb2+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Pb–O bond lengths are 2.35 Å. O2- is bonded to four equivalent Pb2+ atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra.
DOI: 10.17188/1195108
title: Materials Data on LuNiGe by Materials Project

description: LuNiGe crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Lu is bonded in a 12-coordinate geometry to six equivalent Ni and six equivalent Ge atoms. There are a spread of Lu–Ni bond distances ranging from 2.87–3.11 Å. There are a spread of Lu–Ge bond distances ranging from 2.90–3.05 Å. Ni is bonded in a 10-coordinate geometry to six equivalent Lu and four equivalent Ge atoms. There are a spread of Ni–Ge bond distances ranging from 2.43–2.64 Å. Ge is bonded in a 10-coordinate geometry to six equivalent Lu and four equivalent Ni atoms.
DOI: 10.17188/1195109
title: Materials Data on GdAl2 by Materials Project

description: GdAl2 is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Gd is bonded in a 12-coordinate geometry to four equivalent Gd and twelve equivalent Al atoms. All Gd–Gd bond lengths are 3.43 Å. All Gd–Al bond lengths are 3.28 Å. Al is bonded to six equivalent Gd and six equivalent Al atoms to form a mixture of corner, edge, and face-sharing AlGd6Al6 cuboctahedra. All Al–Al bond lengths are 2.80 Å.
DOI: 10.17188/1195110
title: Materials Data on USeS by Materials Project

description: USSe crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. U4+ is bonded in a 9-coordinate geometry to five equivalent Se2- and four equivalent S2- atoms. There are two shorter (3.03 Å) and three longer (3.09 Å) U–Se bond lengths. There are a spread of U–S bond distances ranging from 2.73–2.79 Å. Se2- is bonded in a 5-coordinate geometry to five equivalent U4+ atoms. S2- is bonded to four equivalent U4+ atoms to form a mixture of distorted edge and corner-sharing SU4 tetrahedra.
DOI: 10.17188/1195111
title: Materials Data on La2Be2GeO7 by Materials Project

description: Be2La2GeO7 crystallizes in the tetragonal P-42_1m space group. The structure is three-dimensional. Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share a cornercorner with one BeO4 tetrahedra and corners with two equivalent GeO4 tetrahedra. There is two shorter (1.59 Å) and two longer (1.75 Å) Be–O bond length. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.71 Å. Ge4+ is bonded to four equivalent O2- atoms to form GeO4 tetrahedra that share corners with four equivalent BeO4 tetrahedra. All Ge–O bond lengths are 1.78 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Be2+, two equivalent La3+, and one Ge4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Be2+ and two equivalent La3+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Be2+ and three equivalent La3+ atoms.
DOI: 10.17188/1195112
title: Materials Data on CeZnGe by Materials Project

description: CeZnGe crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded to six equivalent Zn and six equivalent Ge atoms to form a mixture of distorted face and edge-sharing CeZn6Ge6 cuboctahedra. All Ce–Zn bond lengths are 3.08 Å. All Ce–Ge bond lengths are 3.31 Å. In the second Ce site, Ce is bonded to six equivalent Zn and six equivalent Ge atoms to form a mixture of distorted face and edge-sharing CeZn6Ge6 cuboctahedra. All Ce–Zn bond lengths are 3.39 Å. All Ce–Ge bond lengths are 3.15 Å. Zn is bonded in a 3-coordinate geometry to six Ce and three equivalent Ge atoms. All Zn–Ge bond lengths are 2.50 Å. Ge is bonded in a 3-coordinate geometry to six Ce and three equivalent Zn atoms.
DOI: 10.17188/1195113
title: Materials Data on Hf2CuSb3 by Materials Project

description: Hf2CuSb3 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Hf4+ is bonded in a 7-coordinate geometry to seven Sb3- atoms. There are a spread of Hf–Sb bond distances ranging from 2.94–3.09 Å. Cu1+ is bonded in a square co-planar geometry to four equivalent Sb3- atoms. All Cu–Sb bond lengths are 2.77 Å. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded to four equivalent Hf4+ and four equivalent Cu1+ atoms to form a mixture of distorted face and corner-sharing SbHf4Cu4 hexagonal bipyramids. In the second Sb3- site, Sb3- is bonded in a 5-coordinate geometry to five equivalent Hf4+ atoms.
DOI: 10.17188/1195114
title: Materials Data on MgInNi2 by Materials Project

description: MgNi2In 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 Ni and six equivalent In atoms. All Mg–Ni bond lengths are 2.68 Å. All Mg–In bond lengths are 3.09 Å. Ni is bonded in a body-centered cubic geometry to four equivalent Mg and four equivalent In atoms. All Ni–In bond lengths are 2.68 Å. In is bonded in a distorted body-centered cubic geometry to six equivalent Mg and eight equivalent Ni atoms.
DOI: 10.17188/1195115
title: Materials Data on Tm5Mg24 by Materials Project

description: Tm5Mg24 is alpha-derived structured and crystallizes in the cubic I-43m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to eight Mg and four Tm atoms. There are a spread of Mg–Mg bond distances ranging from 2.86–3.40 Å. There are a spread of Mg–Tm bond distances ranging from 3.44–3.57 Å. In the second Mg site, Mg is bonded in a 2-coordinate geometry to eleven Mg and two equivalent Tm atoms. There are two shorter (3.30 Å) and four longer (3.34 Å) Mg–Mg bond lengths. There are one shorter (3.22 Å) and one longer (3.66 Å) Mg–Tm bond lengths. There are two inequivalent Tm sites. In the first Tm site, Tm is bonded in a 3-coordinate geometry to fifteen Mg and one Tm atom. The Tm–Tm bond length is 3.61 Å. In the second Tm site, Tm is bonded in a 12-coordinate geometry to twelve equivalent Mg and four equivalent Tm atoms.
DOI: 10.17188/1195116
title: Materials Data on Nd2Ru2O7 by Materials Project

description: Nd2Ru2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Nd3+ is bonded to eight O2- atoms to form distorted NdO8 hexagonal bipyramids that share edges with six equivalent NdO8 hexagonal bipyramids and edges with six equivalent RuO6 octahedra. There are two shorter (2.26 Å) and six longer (2.57 Å) Nd–O bond lengths. Ru4+ is bonded to six equivalent O2- atoms to form RuO6 octahedra that share corners with six equivalent RuO6 octahedra and edges with six equivalent NdO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 48°. All Ru–O bond lengths are 2.02 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Nd3+ and two equivalent Ru4+ atoms to form a mixture of distorted corner and edge-sharing ONd2Ru2 tetrahedra. In the second O2- site, O2- is bonded to four equivalent Nd3+ atoms to form a mixture of corner and edge-sharing ONd4 tetrahedra.
DOI: 10.17188/1195117
title: Materials Data on Na2MgAlF7 by Materials Project

description: Na2MgAlF7 crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 8-coordinate geometry to six F1- atoms. There are four shorter (2.46 Å) and two longer (2.63 Å) Na–F bond lengths. In the second Na1+ site, Na1+ is bonded to eight F1- atoms to form NaF8 hexagonal bipyramids that share corners with two equivalent NaF8 hexagonal bipyramids, corners with two equivalent AlF6 octahedra, edges with two equivalent AlF6 octahedra, and edges with four equivalent MgF6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Na–F bond distances ranging from 2.26–2.73 Å. Mg2+ is bonded to six F1- atoms to form MgF6 octahedra that share corners with two equivalent MgF6 octahedra, corners with four equivalent AlF6 octahedra, and edges with four equivalent NaF8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 36–50°. There is four shorter (1.98 Å) and two longer (2.00 Å) Mg–F bond length. Al3+ is bonded to six F1- atoms to form AlF6 octahedra that share corners with two equivalent NaF8 hexagonal bipyramids, corners with four equivalent MgF6 octahedra, and edges with two equivalent NaF8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 36–37°. There are a spread of Al–F bond distances ranging from 1.81–1.85 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to two Na1+, one Mg2+, and one Al3+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Na1+, one Mg2+, and one Al3+ atom. In the third F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Na1+ and two equivalent Mg2+ atoms. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to three Na1+ and one Al3+ atom.
DOI: 10.17188/1195118
title: Materials Data on In4Se3 by Materials Project

description: In4Se3 crystallizes in the orthorhombic Pnnm space group. The structure is two-dimensional and consists of two In4Se3 sheets oriented in the (0, 1, 0) direction. there are four inequivalent In+1.50+ sites. In the first In+1.50+ site, In+1.50+ is bonded to five Se2- atoms to form distorted edge-sharing InSe5 square pyramids. There are a spread of In–Se bond distances ranging from 3.01–3.47 Å. In the second In+1.50+ site, In+1.50+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are two shorter (2.68 Å) and one longer (2.75 Å) In–Se bond lengths. In the third In+1.50+ site, In+1.50+ is bonded in an L-shaped geometry to two equivalent Se2- atoms. Both In–Se bond lengths are 2.84 Å. In the fourth In+1.50+ site, In+1.50+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are one shorter (2.69 Å) and two longer (2.74 Å) In–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to three In+1.50+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to five In+1.50+ atoms. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to five In+1.50+ atoms.
DOI: 10.17188/1195119
title: Materials Data on PuSb by Materials Project

description: PuSb is Tetraauricupride structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Pu3+ is bonded in a body-centered cubic geometry to eight equivalent Sb3- atoms. All Pu–Sb bond lengths are 3.28 Å. Sb3- is bonded in a body-centered cubic geometry to eight equivalent Pu3+ atoms.
DOI: 10.17188/1195120
title: Materials Data on CeMgPt by Materials Project

description: MgCePt crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Mg is bonded in a 4-coordinate geometry to four Pt atoms. There are two shorter (2.74 Å) and two longer (2.92 Å) Mg–Pt bond lengths. Ce is bonded in a 5-coordinate geometry to five Pt atoms. There are four shorter (3.06 Å) and one longer (3.12 Å) Ce–Pt bond lengths. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded in a 9-coordinate geometry to three equivalent Mg and six equivalent Ce atoms. In the second Pt site, Pt is bonded in a 9-coordinate geometry to six equivalent Mg and three equivalent Ce atoms.
DOI: 10.5281/zenodo.4477269
title: Time series measurements of nifH gene abundances for several cyanobacteria in the subtropical North Pacific Ocean

description: Time series measurements of nitrogenase (nifH) gene abundances at Station ALOHA in the subtropical North Pacific Ocean. Seawater for subsequent DNA extractions was subsampled from CTD rosette bottles into 4L polycarbonate bottles. At sea, samples were filtered onto 0.2 µm filters and filters were stored frozen until processing. Genomic DNA was extracted using either the Qiagen Plant Kit (2006-2016) or MasterPure Complete DNA and RNA Purification Kit (Lucigen; 2016-2017) and quantitfied with a Qubit v4 flourometer and a High-Sensitivity DNA Kit (ThermoFisher Scientific). Analyses of nifH gene abundances were determined by quantitative PCR using TaqMan probes and primers (as described in Church et al. 2009), relative to standard curves consisting of ten-fold dilutions of plasmids containing the appropriate nifH gene fragment. Abundances converted to concentrations (genes per liter of seawater) based on sample volumes filtered.
description: {"references": ["Church, M. J., C. Mahaffey, R. M. Letelier, R. Lukas, J. P. Zehr, and D. M. Karl. 2009. Physical forcing of nitrogen fixation and diazotroph community structure in the North Pacific Subtropical Gyre. Glob. Biogeochem. Cycles 23: GB2020. doi:10.1029/2008GB003418", "Church, M. J.,\u00a0B. D. Jenkins,\u00a0D. M. Karl, and\u00a0J. P. Zehr\u00a0(2005),\u00a0\u00a0Vertical distributions of nitrogen\u2010fixing phylotypes at Station ALOHA in the oligotrophic North Pacific Ocean,\u00a0Aquat. Microb. Ecol.,\u00a0\u00a038,\u00a03\u2013\u00a014, doi:10.3354/ame038003"]}
DOI: 10.17188/1195121
title: Materials Data on Sc(MnGe)6 by Materials Project

description: ScMn6Ge6 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Sc is bonded to eight Ge atoms to form distorted edge-sharing ScGe8 hexagonal bipyramids. There are two shorter (2.74 Å) and six longer (2.96 Å) Sc–Ge bond lengths. Mn is bonded in a 12-coordinate geometry to six Ge atoms. There are a spread of Mn–Ge bond distances ranging from 2.50–2.67 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to one Sc, six equivalent Mn, and one Ge atom. The Ge–Ge bond length is 2.61 Å. In the second Ge site, Ge is bonded in a 12-coordinate geometry to three equivalent Sc and six equivalent Mn atoms. In the third Ge site, Ge is bonded in a 6-coordinate geometry to six equivalent Mn atoms.
DOI: 10.17188/1195122
title: Materials Data on NpSi by Materials Project

description: NpSi crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Np4+ sites. In the first Np4+ site, Np4+ is bonded to six equivalent Si4- atoms to form distorted edge-sharing NpSi6 pentagonal pyramids. There are two shorter (2.90 Å) and four longer (2.93 Å) Np–Si bond lengths. In the second Np4+ site, Np4+ is bonded in a 8-coordinate geometry to eight equivalent Si4- atoms. There are four shorter (2.95 Å) and four longer (3.07 Å) Np–Si bond lengths. Si4- is bonded in a 9-coordinate geometry to seven Np4+ and two equivalent Si4- atoms. There are one shorter (2.43 Å) and one longer (2.45 Å) Si–Si bond lengths.
DOI: 10.17188/1195123
title: Materials Data on La(CoGe)2 by Materials Project

description: LaCo2Ge2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. La is bonded in a 8-coordinate geometry to eight equivalent Co and eight equivalent Ge atoms. All La–Co bond lengths are 3.28 Å. All La–Ge bond lengths are 3.23 Å. Co is bonded in a 4-coordinate geometry to four equivalent La and four equivalent Ge atoms. All Co–Ge bond lengths are 2.36 Å. Ge is bonded in a 9-coordinate geometry to four equivalent La, four equivalent Co, and one Ge atom. The Ge–Ge bond length is 2.80 Å.
DOI: 10.17188/1195124
title: Materials Data on HfB2 by Materials Project

description: HfB2 is hexagonal omega structure structured and crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Hf is bonded to twelve equivalent B atoms to form a mixture of edge and face-sharing HfB12 cuboctahedra. All Hf–B bond lengths are 2.52 Å. B is bonded in a 9-coordinate geometry to six equivalent Hf and three equivalent B atoms. All B–B bond lengths are 1.82 Å.
DOI: 10.17188/1195125
title: Materials Data on VAs by Materials Project

description: AsV is Modderite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. V3+ is bonded to six equivalent As3- atoms to form a mixture of distorted face, edge, and corner-sharing VAs6 pentagonal pyramids. There are a spread of V–As bond distances ranging from 2.44–2.69 Å. As3- is bonded in a 6-coordinate geometry to six equivalent V3+ atoms.
DOI: 10.17188/1195126
title: Materials Data on As2PbS4 by Materials Project

description: PbAs2S4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Pb2+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Pb–S bond distances ranging from 2.86–3.13 Å. There are two inequivalent As3+ sites. In the first As3+ site, As3+ is bonded to five S2- atoms to form a mixture of distorted edge and corner-sharing AsS5 square pyramids. There are a spread of As–S bond distances ranging from 2.30–2.76 Å. In the second As3+ site, As3+ is bonded to five S2- atoms to form a mixture of distorted edge and corner-sharing AsS5 square pyramids. There are a spread of As–S bond distances ranging from 2.28–2.96 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to one Pb2+ and four As3+ atoms to form distorted edge-sharing SAs4Pb square pyramids. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Pb2+ and three equivalent As3+ atoms. In the third S2- site, S2- is bonded in a distorted water-like geometry to one Pb2+ and two equivalent As3+ atoms. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent Pb2+ and one As3+ atom.
DOI: 10.17188/1195127
title: Materials Data on BaGdAuSe3 by Materials Project

description: BaGdAuSe3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.28–3.65 Å. Gd3+ is bonded to six Se2- atoms to form GdSe6 octahedra that share corners with two equivalent GdSe6 octahedra, edges with two equivalent GdSe6 octahedra, and edges with four equivalent AuSe4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. There are two shorter (2.94 Å) and four longer (2.97 Å) Gd–Se bond lengths. Au1+ is bonded to four Se2- atoms to form distorted AuSe4 tetrahedra that share corners with two equivalent AuSe4 tetrahedra and edges with four equivalent GdSe6 octahedra. There are two shorter (2.61 Å) and two longer (2.70 Å) Au–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Gd3+, and two equivalent Au1+ atoms. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to three equivalent Ba2+, two equivalent Gd3+, and one Au1+ atom.