cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1197314
title: Materials Data on Pt2PbO4 by Materials Project

description: PbPt2O4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Pt3+ sites. In the first Pt3+ site, Pt3+ is bonded in a distorted linear geometry to four O2- atoms. There is two shorter (1.34 Å) and two longer (2.03 Å) Pt–O bond length. In the second Pt3+ site, Pt3+ is bonded in a linear geometry to two equivalent Pb2+ and two equivalent O2- atoms. Both Pt–Pb bond lengths are 2.36 Å. Both Pt–O bond lengths are 1.98 Å. In the third Pt3+ site, Pt3+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of Pt–O bond distances ranging from 1.77–2.59 Å. In the fourth Pt3+ site, Pt3+ is bonded in a linear geometry to two equivalent O2- atoms. Both Pt–O bond lengths are 1.34 Å. Pb2+ is bonded in a 1-coordinate geometry to one Pt3+ and five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.23–2.69 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Pt3+ and one Pb2+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Pt3+ and one Pb2+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Pt3+ and one Pb2+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to two Pt3+ and two equivalent Pb2+ atoms.
DOI: 10.17188/1197315
title: Materials Data on LuPd by Materials Project

description: LuPd is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Lu is bonded in a body-centered cubic geometry to eight equivalent Pd atoms. All Lu–Pd bond lengths are 2.98 Å. Pd is bonded in a body-centered cubic geometry to eight equivalent Lu atoms.
DOI: 10.17188/1197316
title: Materials Data on Hf2In5 by Materials Project

description: Hf2In5 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Hf is bonded to two equivalent Hf and ten In atoms to form a mixture of distorted edge, face, and corner-sharing HfHf2In10 cuboctahedra. Both Hf–Hf bond lengths are 3.08 Å. There are a spread of Hf–In bond distances ranging from 3.06–3.17 Å. There are two inequivalent In sites. In the first In site, In is bonded in a 10-coordinate geometry to four equivalent Hf and six In atoms. There are two shorter (3.08 Å) and four longer (3.10 Å) In–In bond lengths. In the second In site, In is bonded in a 10-coordinate geometry to four equivalent Hf and six In atoms. There are a spread of In–In bond distances ranging from 3.08–3.39 Å.
DOI: 10.17188/1197317
title: Materials Data on LuGeRu by Materials Project

description: LuRuGe crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Lu is bonded in a 9-coordinate geometry to four equivalent Ru and five equivalent Ge atoms. There are a spread of Lu–Ru bond distances ranging from 2.94–3.00 Å. There are a spread of Lu–Ge bond distances ranging from 2.98–3.03 Å. Ru is bonded in a 10-coordinate geometry to four equivalent Lu and four equivalent Ge atoms. There are a spread of Ru–Ge bond distances ranging from 2.52–2.57 Å. Ge is bonded in a 9-coordinate geometry to five equivalent Lu and four equivalent Ru atoms.
DOI: 10.17188/1197318
title: Materials Data on Zn(InS2)2 by Materials Project

description: ZnIn2S4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Zn2+ is bonded to four equivalent S2- atoms to form ZnS4 tetrahedra that share corners with twelve equivalent InS6 octahedra. The corner-sharing octahedral tilt angles are 56°. All Zn–S bond lengths are 2.41 Å. In3+ is bonded to six equivalent S2- atoms to form InS6 octahedra that share corners with six equivalent ZnS4 tetrahedra and edges with six equivalent InS6 octahedra. All In–S bond lengths are 2.64 Å. S2- is bonded in a distorted rectangular see-saw-like geometry to one Zn2+ and three equivalent In3+ atoms.
DOI: 10.17188/1197319
title: Materials Data on FeCu2GeS4 by Materials Project

description: Cu2FeGeS4 is Stannite structured and crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. Fe2+ is bonded to four equivalent S2- atoms to form FeS4 tetrahedra that share corners with four equivalent GeS4 tetrahedra and corners with eight equivalent CuS4 tetrahedra. All Fe–S bond lengths are 2.30 Å. Cu1+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with four equivalent FeS4 tetrahedra, corners with four equivalent CuS4 tetrahedra, and corners with four equivalent GeS4 tetrahedra. All Cu–S bond lengths are 2.29 Å. Ge4+ is bonded to four equivalent S2- atoms to form GeS4 tetrahedra that share corners with four equivalent FeS4 tetrahedra and corners with eight equivalent CuS4 tetrahedra. All Ge–S bond lengths are 2.30 Å. S2- is bonded to one Fe2+, two equivalent Cu1+, and one Ge4+ atom to form corner-sharing SFeCu2Ge tetrahedra.
DOI: 10.17188/1197320
title: Materials Data on YIn2Ni by Materials Project

description: YNiIn2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Y is bonded in a 1-coordinate geometry to three equivalent Ni and ten equivalent In atoms. There are one shorter (2.95 Å) and two longer (3.16 Å) Y–Ni bond lengths. There are a spread of Y–In bond distances ranging from 3.19–3.44 Å. Ni is bonded in a 9-coordinate geometry to three equivalent Y and six equivalent In atoms. There are two shorter (2.68 Å) and four longer (2.73 Å) Ni–In bond lengths. In is bonded in a 12-coordinate geometry to five equivalent Y and three equivalent Ni atoms.
DOI: 10.17188/1197321
title: Materials Data on LuCo2 by Materials Project

description: LuCo2 is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Lu is bonded in a 12-coordinate geometry to twelve equivalent Co atoms. All Lu–Co bond lengths are 2.93 Å. Co is bonded to six equivalent Lu and six equivalent Co atoms to form a mixture of edge, face, and corner-sharing CoLu6Co6 cuboctahedra. All Co–Co bond lengths are 2.50 Å.
DOI: 10.17188/1197322
title: Materials Data on Nb3In by Materials Project

description: Nb3In crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Nb is bonded in a 6-coordinate geometry to two equivalent Nb and four equivalent In atoms. Both Nb–Nb bond lengths are 2.67 Å. All Nb–In bond lengths are 2.99 Å. In is bonded to twelve equivalent Nb atoms to form a mixture of face and edge-sharing InNb12 cuboctahedra.
DOI: 10.17188/1197323
title: Materials Data on In(TeMo)3 by Materials Project

description: (MoTe)3In crystallizes in the monoclinic P2_1/m space group. The structure is one-dimensional and consists of two indium molecules and one MoTe ribbon oriented in the (0, 1, 0) direction. In the MoTe ribbon, there are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a 10-coordinate geometry to six Mo and four Te atoms. There are a spread of Mo–Mo bond distances ranging from 2.66–2.78 Å. There are a spread of Mo–Te bond distances ranging from 2.84–2.90 Å. In the second Mo site, Mo is bonded in a 10-coordinate geometry to six equivalent Mo and four Te atoms. There are a spread of Mo–Te bond distances ranging from 2.84–2.90 Å. There are two inequivalent Te sites. In the first Te site, Te is bonded in a 4-coordinate geometry to four Mo atoms. In the second Te site, Te is bonded in a 4-coordinate geometry to four Mo atoms.
DOI: 10.17188/1197324
title: Materials Data on Yb4As6Rh7 by Materials Project

description: Yb4Rh7As6 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Yb is bonded to six equivalent Rh and six equivalent As atoms to form YbAs6Rh6 cuboctahedra that share corners with twelve equivalent YbAs6Rh6 cuboctahedra, faces with six equivalent YbAs6Rh6 cuboctahedra, and faces with two equivalent RhAs6 octahedra. All Yb–Rh bond lengths are 2.95 Å. All Yb–As bond lengths are 3.01 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 12-coordinate geometry to four equivalent Yb and four equivalent As atoms. All Rh–As bond lengths are 2.57 Å. In the second Rh site, Rh is bonded to six equivalent As atoms to form RhAs6 octahedra that share faces with eight equivalent YbAs6Rh6 cuboctahedra. All Rh–As bond lengths are 2.67 Å. As is bonded in a 9-coordinate geometry to four equivalent Yb and five Rh atoms.
DOI: 10.17188/1197325
title: Materials Data on UCrS3 by Materials Project

description: UCrS3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. U3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of U–S bond distances ranging from 2.70–3.08 Å. Cr3+ is bonded to six S2- atoms to form corner-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 41–46°. There are a spread of Cr–S bond distances ranging from 2.41–2.54 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent U3+ and two equivalent Cr3+ atoms. In the second S2- site, S2- is bonded to two equivalent U3+ and two equivalent Cr3+ atoms to form distorted corner-sharing SU2Cr2 trigonal pyramids.
DOI: 10.17188/1197326
title: Materials Data on Cr2As by Materials Project

description: Cr2As crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Cr sites. In the first Cr site, Cr is bonded in a 5-coordinate geometry to five As atoms. There are one shorter (2.56 Å) and four longer (2.67 Å) Cr–As bond lengths. In the second Cr site, Cr is bonded to four As atoms to form a mixture of distorted edge and corner-sharing CrAs4 tetrahedra. There are two shorter (2.42 Å) and two longer (2.45 Å) Cr–As bond lengths. There are two inequivalent As sites. In the first As site, As is bonded in a 9-coordinate geometry to nine Cr atoms. In the second As site, As is bonded in a 9-coordinate geometry to nine Cr atoms.
DOI: 10.17188/1197327
title: Materials Data on UGePt by Materials Project

description: UPtGe crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent U sites. In the first U site, U is bonded in a 12-coordinate geometry to six equivalent Pt and six equivalent Ge atoms. There are two shorter (3.03 Å) and four longer (3.08 Å) U–Pt bond lengths. There are four shorter (3.10 Å) and two longer (3.25 Å) U–Ge bond lengths. In the second U site, U is bonded in a 12-coordinate geometry to six equivalent Pt and six equivalent Ge atoms. There are two shorter (3.14 Å) and four longer (3.17 Å) U–Pt bond lengths. All U–Ge bond lengths are 3.06 Å. Pt is bonded in a 10-coordinate geometry to six U, one Pt, and three equivalent Ge atoms. The Pt–Pt bond length is 2.98 Å. There are two shorter (2.55 Å) and one longer (2.56 Å) Pt–Ge bond lengths. Ge is bonded in a 3-coordinate geometry to six U and three equivalent Pt atoms.
DOI: 10.17188/1197328
title: Materials Data on Dy(CuGe)2 by Materials Project

description: DyCu2Ge2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Dy is bonded in a 8-coordinate geometry to eight equivalent Cu and eight equivalent Ge atoms. All Dy–Cu bond lengths are 3.28 Å. All Dy–Ge bond lengths are 3.12 Å. Cu is bonded to four equivalent Dy and four equivalent Ge atoms to form a mixture of distorted edge, face, and corner-sharing CuDy4Ge4 tetrahedra. All Cu–Ge bond lengths are 2.44 Å. Ge is bonded in a 9-coordinate geometry to four equivalent Dy, four equivalent Cu, and one Ge atom. The Ge–Ge bond length is 2.46 Å.
DOI: 10.17188/1197329
title: Materials Data on Ba2CuGe2O7 by Materials Project

description: Ba2CuGe2O7 crystallizes in the tetragonal P-42_1m space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.12 Å. Cu2+ is bonded to four equivalent O2- atoms to form CuO4 tetrahedra that share corners with four equivalent GeO4 tetrahedra. All Cu–O bond lengths are 1.97 Å. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share a cornercorner with one GeO4 tetrahedra and corners with two equivalent CuO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.74–1.83 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Cu2+, and one Ge4+ atom. In the second O2- site, O2- is bonded to three equivalent Ba2+ and one Ge4+ atom to form a mixture of distorted edge and corner-sharing OBa3Ge tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent Ge4+ atoms.
DOI: 10.17188/1197330
title: Materials Data on Nb3Pb by Materials Project

description: Nb3Pb crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Nb is bonded in a 6-coordinate geometry to two equivalent Nb and four equivalent Pb atoms. Both Nb–Nb bond lengths are 2.69 Å. All Nb–Pb bond lengths are 3.01 Å. Pb is bonded to twelve equivalent Nb atoms to form a mixture of face and edge-sharing PbNb12 cuboctahedra.
DOI: 10.17188/1197331
title: Materials Data on NbSe2 by Materials Project

description: NbSe2 is Molybdenite-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is two-dimensional and consists of two NbSe2 sheets oriented in the (0, 0, 1) direction. Nb4+ is bonded to six equivalent Se2- atoms to form distorted edge-sharing NbSe6 pentagonal pyramids. All Nb–Se bond lengths are 2.63 Å. Se2- is bonded in a 3-coordinate geometry to three equivalent Nb4+ atoms.
DOI: 10.17188/1197332
title: Materials Data on CeF3 by Materials Project

description: CeF3 crystallizes in the hexagonal P6_322 space group. The structure is three-dimensional. Ce3+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of Ce–F bond distances ranging from 2.37–2.94 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to three equivalent Ce3+ atoms. In the second F1- site, F1- is bonded in a 1-coordinate geometry to four equivalent Ce3+ and one F1- atom. The F–F bond length is 2.54 Å. In the third F1- site, F1- is bonded to six equivalent Ce3+ and six equivalent F1- atoms to form face-sharing FCe6F6 cuboctahedra.
DOI: 10.17188/1197333
title: Materials Data on SbO2 by Materials Project

description: SbO2 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Sb is bonded in a 3-coordinate geometry to six O atoms. There are three shorter (2.02 Å) and three longer (2.62 Å) Sb–O bond lengths. There are two inequivalent O sites. In the first O site, O is bonded to six equivalent Sb atoms to form edge-sharing OSb6 octahedra. In the second O site, O is bonded in a distorted bent 150 degrees geometry to two equivalent Sb atoms.
DOI: 10.17188/1197334
title: Materials Data on YbF3 by Materials Project

description: YbF3 is Cementite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Yb3+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Yb–F bond distances ranging from 2.28–2.40 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three equivalent Yb3+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three equivalent Yb3+ atoms.
DOI: 10.17188/1197335
title: Materials Data on CeTaO4 by Materials Project

description: CeTaO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ce3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.33–2.84 Å. Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 30–43°. There are a spread of Ta–O bond distances ranging from 1.95–2.06 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ce3+ and two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Ce3+ and one Ta5+ atom. In the third O2- site, O2- is bonded to three equivalent Ce3+ and one Ta5+ atom to form a mixture of distorted edge and corner-sharing OCe3Ta tetrahedra. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Ce3+ and two equivalent Ta5+ atoms.
DOI: 10.17188/1197336
title: Materials Data on In7Pt3 by Materials Project

description: Pt3In7 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Pt is bonded in a 8-coordinate geometry to eight In atoms. There are four shorter (2.82 Å) and four longer (2.83 Å) Pt–In bond lengths. There are two inequivalent In sites. In the first In site, In is bonded in a 8-coordinate geometry to four equivalent Pt atoms. In the second In site, In is bonded in a 3-coordinate geometry to three equivalent Pt atoms.
DOI: 10.17188/1197337
title: Materials Data on Gd3Pd2 by Materials Project

description: Gd3Pd2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are two inequivalent Gd sites. In the first Gd site, Gd is bonded in a 6-coordinate geometry to six equivalent Pd atoms. There are two shorter (3.02 Å) and four longer (3.08 Å) Gd–Pd bond lengths. In the second Gd site, Gd is bonded in a square co-planar geometry to four equivalent Pd atoms. All Gd–Pd bond lengths are 3.10 Å. Pd is bonded in a 8-coordinate geometry to eight Gd atoms.
DOI: 10.17188/1197338
title: Materials Data on AsRh by Materials Project

description: RhAs is Modderite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Rh3+ is bonded to six equivalent As3- atoms to form a mixture of distorted edge, face, and corner-sharing RhAs6 octahedra. The corner-sharing octahedra tilt angles range from 46–59°. There are a spread of Rh–As bond distances ranging from 2.46–2.65 Å. As3- is bonded in a 6-coordinate geometry to six equivalent Rh3+ atoms.
DOI: 10.17188/1197339
title: Materials Data on Tb7O12 by Materials Project

description: Tb7O12 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Tb+3.43+ sites. In the first Tb+3.43+ site, Tb+3.43+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tb–O bond distances ranging from 2.28–2.52 Å. In the second Tb+3.43+ site, Tb+3.43+ is bonded in a distorted octahedral geometry to six equivalent O2- atoms. All Tb–O bond lengths are 2.26 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Tb+3.43+ atoms to form a mixture of distorted edge and corner-sharing OTb4 tetrahedra. In the second O2- site, O2- is bonded to four equivalent Tb+3.43+ atoms to form a mixture of edge and corner-sharing OTb4 tetrahedra.
DOI: 10.17188/1197340
title: Materials Data on Zr(MnGe)6 by Materials Project

description: ZrMn6Ge6 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Zr is bonded to eight Ge atoms to form distorted edge-sharing ZrGe8 hexagonal bipyramids. There are two shorter (2.76 Å) and six longer (2.96 Å) Zr–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 2.51–2.67 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to one Zr, six equivalent Mn, and one Ge atom. The Ge–Ge bond length is 2.62 Å. In the second Ge site, Ge is bonded in a 12-coordinate geometry to three equivalent Zr and six equivalent Mn atoms. In the third Ge site, Ge is bonded in a 6-coordinate geometry to six equivalent Mn atoms.
DOI: 10.17188/1197341
title: Materials Data on DyCuPb by Materials Project

description: DyCuPb crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Dy is bonded in a 12-coordinate geometry to three equivalent Cu and six equivalent Pb atoms. All Dy–Cu bond lengths are 2.96 Å. There are three shorter (3.17 Å) and three longer (3.33 Å) Dy–Pb bond lengths. Cu is bonded in a 10-coordinate geometry to three equivalent Dy and four equivalent Pb atoms. There are three shorter (2.76 Å) and one longer (2.99 Å) Cu–Pb bond lengths. Pb is bonded in a 10-coordinate geometry to six equivalent Dy and four equivalent Cu atoms.
DOI: 10.17188/1197342
title: Materials Data on TaRu3C by Materials Project

description: TaCRu3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ta is bonded to twelve equivalent Ru atoms to form TaRu12 cuboctahedra that share corners with twelve equivalent TaRu12 cuboctahedra, faces with six equivalent TaRu12 cuboctahedra, and faces with eight equivalent CRu6 octahedra. All Ta–Ru bond lengths are 2.87 Å. Ru is bonded in a distorted linear geometry to four equivalent Ta and two equivalent C atoms. Both Ru–C bond lengths are 2.03 Å. C is bonded to six equivalent Ru atoms to form CRu6 octahedra that share corners with six equivalent CRu6 octahedra and faces with eight equivalent TaRu12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1197343
title: Materials Data on Hg2Os2O7 by Materials Project

description: Hg2Os2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Os5+ is bonded to six equivalent O2- atoms to form OsO6 octahedra that share corners with six equivalent OsO6 octahedra and edges with six equivalent HgO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 39°. All Os–O bond lengths are 1.95 Å. Hg2+ is bonded to eight O2- atoms to form distorted HgO8 hexagonal bipyramids that share edges with six equivalent HgO8 hexagonal bipyramids and edges with six equivalent OsO6 octahedra. There are two shorter (2.25 Å) and six longer (2.67 Å) Hg–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Hg2+ atoms to form corner-sharing OHg4 tetrahedra. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Os5+ and two equivalent Hg2+ atoms.
DOI: 10.17188/1197344
title: Materials Data on CeGa2 by Materials Project

description: CeGa2 is hexagonal omega structure structured and crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Ce is bonded to twelve equivalent Ga atoms to form a mixture of edge and face-sharing CeGa12 cuboctahedra. All Ce–Ga bond lengths are 3.26 Å. Ga is bonded in a 9-coordinate geometry to six equivalent Ce and three equivalent Ga atoms. All Ga–Ga bond lengths are 2.47 Å.
DOI: 10.17188/1197345
title: Materials Data on Tl2Ru2O7 by Materials Project

description: Tl2Ru2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Ru6+ is bonded to six equivalent O2- atoms to form RuO6 octahedra that share corners with six equivalent RuO6 octahedra and edges with six equivalent TlO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 44°. All Ru–O bond lengths are 1.98 Å. Tl1+ is bonded to eight O2- atoms to form distorted TlO8 hexagonal bipyramids that share edges with six equivalent TlO8 hexagonal bipyramids and edges with six equivalent RuO6 octahedra. There are two shorter (2.25 Å) and six longer (2.61 Å) Tl–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Tl1+ atoms to form corner-sharing OTl4 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ru6+ and two equivalent Tl1+ atoms.
DOI: 10.17188/1197346
title: Materials Data on Ga2Pt by Materials Project

description: PtGa2 is Fluorite structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pt is bonded in a body-centered cubic geometry to eight equivalent Ga atoms. All Pt–Ga bond lengths are 2.60 Å. Ga is bonded to four equivalent Pt atoms to form a mixture of corner and edge-sharing GaPt4 tetrahedra.