cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1196019
title: Materials Data on SnPbF4 by Materials Project

description: PbSnF4 crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of one PbSnF4 sheet oriented in the (0, 0, 1) direction. Pb2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are four shorter (2.55 Å) and four longer (2.96 Å) Pb–F bond lengths. Sn2+ is bonded in a distorted pentagonal planar geometry to five F1- atoms. There are one shorter (2.12 Å) and four longer (2.28 Å) Sn–F bond lengths. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sn2+ atom. In the second F1- site, F1- is bonded to four equivalent Pb2+ atoms to form a mixture of edge and corner-sharing FPb4 tetrahedra. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Pb2+ and two equivalent Sn2+ atoms.
DOI: 10.17188/1196020
title: Materials Data on Gd2AlGe2 by Materials Project

description: Gd2AlGe2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Gd is bonded in a 8-coordinate geometry to two equivalent Al and six equivalent Ge atoms. There are one shorter (3.25 Å) and one longer (3.28 Å) Gd–Al bond lengths. There are a spread of Gd–Ge bond distances ranging from 3.06–3.15 Å. Al is bonded in a 4-coordinate geometry to four equivalent Gd and four equivalent Ge atoms. There are two shorter (2.66 Å) and two longer (2.71 Å) Al–Ge bond lengths. Ge is bonded in a 9-coordinate geometry to six equivalent Gd, two equivalent Al, and one Ge atom. The Ge–Ge bond length is 2.70 Å.
DOI: 10.17188/1196021
title: Materials Data on GePtSe by Materials Project

description: PtGeSe is Spinel-like structured and crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. Pt2- is bonded to three equivalent Ge4+ and three equivalent Se2- atoms to form PtGe3Se3 octahedra that share corners with twelve equivalent PtGe3Se3 octahedra, corners with three equivalent GePt3Se tetrahedra, and corners with three equivalent SeGePt3 tetrahedra. The corner-sharing octahedra tilt angles range from 63–65°. There are two shorter (2.49 Å) and one longer (2.50 Å) Pt–Ge bond lengths. There are a spread of Pt–Se bond distances ranging from 2.59–2.62 Å. Ge4+ is bonded to three equivalent Pt2- and one Se2- atom to form GePt3Se tetrahedra that share corners with three equivalent PtGe3Se3 octahedra, corners with six equivalent GePt3Se tetrahedra, and corners with nine equivalent SeGePt3 tetrahedra. The corner-sharing octahedra tilt angles range from 75–80°. The Ge–Se bond length is 2.50 Å. Se2- is bonded to three equivalent Pt2- and one Ge4+ atom to form distorted SeGePt3 tetrahedra that share corners with three equivalent PtGe3Se3 octahedra, corners with six equivalent SeGePt3 tetrahedra, and corners with nine equivalent GePt3Se tetrahedra. The corner-sharing octahedra tilt angles range from 78–80°.
DOI: 10.17188/1196022
title: Materials Data on ErGePd2 by Materials Project

description: ErPd2Ge is delta Molybdenum Boride-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Er is bonded in a 11-coordinate geometry to eight equivalent Pd and three equivalent Ge atoms. There are a spread of Er–Pd bond distances ranging from 3.04–3.16 Å. There are a spread of Er–Ge bond distances ranging from 2.98–3.04 Å. Pd is bonded in a 12-coordinate geometry to four equivalent Er and three equivalent Ge atoms. There are a spread of Pd–Ge bond distances ranging from 2.53–2.66 Å. Ge is bonded in a 9-coordinate geometry to three equivalent Er and six equivalent Pd atoms.
DOI: 10.17188/1196023
title: Materials Data on PIr2 by Materials Project

description: Ir2P is Fluorite structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ir is bonded to six equivalent Ir and four equivalent P atoms to form a mixture of distorted edge, corner, and face-sharing IrP4Ir6 tetrahedra. All Ir–Ir bond lengths are 2.80 Å. All Ir–P bond lengths are 2.42 Å. P is bonded in a body-centered cubic geometry to eight equivalent Ir atoms.
DOI: 10.17188/1196024
title: Materials Data on Pb(NO3)2 by Materials Project

description: Pb(NO3)2 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Pb2+ is bonded to twelve equivalent O2- atoms to form corner-sharing PbO12 cuboctahedra. There are six shorter (2.78 Å) and six longer (2.94 Å) Pb–O bond lengths. N5+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All N–O bond lengths are 1.27 Å. O2- is bonded in a single-bond geometry to two equivalent Pb2+ and one N5+ atom.
DOI: 10.17188/1196025
title: Materials Data on NpGa3 by Materials Project

description: NpGa3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Np is bonded to twelve equivalent Ga atoms to form NpGa12 cuboctahedra that share corners with twelve equivalent NpGa12 cuboctahedra, edges with twenty-four equivalent GaNp4Ga8 cuboctahedra, faces with six equivalent NpGa12 cuboctahedra, and faces with twelve equivalent GaNp4Ga8 cuboctahedra. All Np–Ga bond lengths are 3.02 Å. Ga is bonded to four equivalent Np and eight equivalent Ga atoms to form distorted GaNp4Ga8 cuboctahedra that share corners with twelve equivalent GaNp4Ga8 cuboctahedra, edges with eight equivalent NpGa12 cuboctahedra, edges with sixteen equivalent GaNp4Ga8 cuboctahedra, faces with four equivalent NpGa12 cuboctahedra, and faces with fourteen equivalent GaNp4Ga8 cuboctahedra. All Ga–Ga bond lengths are 3.02 Å.
DOI: 10.17188/1196026
title: Materials Data on TbMnSi by Materials Project

description: TbMnSi is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Tb is bonded in a 4-coordinate geometry to four equivalent Mn and five equivalent Si atoms. All Tb–Mn bond lengths are 3.08 Å. There are four shorter (2.93 Å) and one longer (3.38 Å) Tb–Si bond lengths. Mn is bonded to four equivalent Tb and four equivalent Si atoms to form a mixture of distorted edge and face-sharing MnTb4Si4 tetrahedra. All Mn–Si bond lengths are 2.43 Å. Si is bonded in a 9-coordinate geometry to five equivalent Tb and four equivalent Mn atoms.
DOI: 10.17188/1196027
title: Materials Data on Sr2CaTlCu2O7 by Materials Project

description: TlSr2CaCu2O7 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.57–2.75 Å. Ca2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Ca–O bond lengths are 2.46 Å. Cu+2.50+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one TlO6 octahedra and corners with four equivalent CuO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.90 Å) and one longer (2.27 Å) Cu–O bond lengths. Tl3+ is bonded to six O2- atoms to form TlO6 octahedra that share corners with four equivalent TlO6 octahedra, corners with two equivalent CuO5 square pyramids, and edges with four equivalent TlO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.12 Å) and four longer (2.67 Å) Tl–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sr2+, two equivalent Ca2+, and two equivalent Cu+2.50+ atoms to form distorted OSr2Ca2Cu2 octahedra that share corners with fourteen OSr4TlCu octahedra, edges with three equivalent OSr2Ca2Cu2 octahedra, and faces with six OSr4TlCu octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the second O2- site, O2- is bonded to four equivalent Sr2+, one Cu+2.50+, and one Tl3+ atom to form distorted OSr4TlCu octahedra that share corners with thirteen OSr4TlCu octahedra, edges with eight OSr4TlCu octahedra, and faces with four equivalent OSr2Ca2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–53°. In the third O2- site, O2- is bonded to two equivalent Sr2+ and four equivalent Tl3+ atoms to form OSr2Tl4 octahedra that share corners with twelve OSr2Tl4 octahedra and edges with twelve OSr4TlCu octahedra. The corner-sharing octahedra tilt angles range from 0–43°.
DOI: 10.17188/1196028
title: Materials Data on CuTe by Materials Project

description: CuTe is Vulcanite structured and crystallizes in the orthorhombic Pmmn space group. The structure is two-dimensional and consists of one CuTe sheet oriented in the (0, 0, 1) direction. Cu2+ is bonded to four equivalent Te2- atoms to form a mixture of distorted corner and edge-sharing CuTe4 tetrahedra. There are two shorter (2.61 Å) and two longer (2.75 Å) Cu–Te bond lengths. Te2- is bonded in a 6-coordinate geometry to four equivalent Cu2+ atoms.
DOI: 10.17188/1196029
title: Materials Data on Pt3Pb by Materials Project

description: Pt3Pb is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Pt+0.67- is bonded to eight equivalent Pt+0.67- and four equivalent Pb2+ atoms to form PtPt8Pb4 cuboctahedra that share corners with twelve equivalent PtPt8Pb4 cuboctahedra, edges with eight equivalent PbPt12 cuboctahedra, edges with sixteen equivalent PtPt8Pb4 cuboctahedra, faces with four equivalent PbPt12 cuboctahedra, and faces with fourteen equivalent PtPt8Pb4 cuboctahedra. All Pt–Pt bond lengths are 2.92 Å. All Pt–Pb bond lengths are 2.92 Å. Pb2+ is bonded to twelve equivalent Pt+0.67- atoms to form PbPt12 cuboctahedra that share corners with twelve equivalent PbPt12 cuboctahedra, edges with twenty-four equivalent PtPt8Pb4 cuboctahedra, faces with six equivalent PbPt12 cuboctahedra, and faces with twelve equivalent PtPt8Pb4 cuboctahedra.
DOI: 10.17188/1196030
title: Materials Data on Sn2Ir by Materials Project

description: IrSn2 is Fluorite structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ir is bonded in a body-centered cubic geometry to eight equivalent Sn atoms. All Ir–Sn bond lengths are 2.79 Å. Sn is bonded to four equivalent Ir atoms to form a mixture of edge and corner-sharing SnIr4 tetrahedra.
DOI: 10.17188/1196031
title: Materials Data on In2Se3 by Materials Project

description: In2Se3 is trigonal omega-like structured and crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three In2Se3 sheets oriented in the (0, 0, 1) direction. In3+ is bonded in a distorted T-shaped geometry to three equivalent Se2- atoms. All In–Se bond lengths are 2.85 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to six equivalent Se2- atoms to form edge-sharing SeSe6 octahedra. All Se–Se bond lengths are 2.92 Å. In the second Se2- site, Se2- is bonded to three equivalent In3+ and three equivalent Se2- atoms to form a mixture of distorted edge and corner-sharing SeIn3Se3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1196032
title: Materials Data on Gd4Sb3 by Materials Project

description: Gd4Sb3 crystallizes in the cubic I-43d space group. The structure is three-dimensional. Gd is bonded to six equivalent Sb atoms to form a mixture of distorted edge, corner, and face-sharing GdSb6 octahedra. The corner-sharing octahedra tilt angles range from 18–49°. There are three shorter (3.14 Å) and three longer (3.33 Å) Gd–Sb bond lengths. Sb is bonded to eight equivalent Gd atoms to form a mixture of distorted edge, corner, and face-sharing SbGd8 hexagonal bipyramids.
DOI: 10.17188/1196033
title: Materials Data on Zn(InTe2)2 by Materials Project

description: ZnIn2Te4 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Zn2+ is bonded to four equivalent Te2- atoms to form ZnTe4 tetrahedra that share corners with eight InTe4 tetrahedra. All Zn–Te bond lengths are 2.70 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four equivalent Te2- atoms to form InTe4 tetrahedra that share corners with four equivalent ZnTe4 tetrahedra and corners with four equivalent InTe4 tetrahedra. All In–Te bond lengths are 2.85 Å. In the second In3+ site, In3+ is bonded to four equivalent Te2- atoms to form InTe4 tetrahedra that share corners with four equivalent ZnTe4 tetrahedra and corners with four equivalent InTe4 tetrahedra. All In–Te bond lengths are 2.86 Å. Te2- is bonded in a trigonal non-coplanar geometry to one Zn2+ and two In3+ atoms.
DOI: 10.17188/1196034
title: Materials Data on CeSnPt by Materials Project

description: CePtSn crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ce is bonded in a 1-coordinate geometry to six equivalent Pt and six equivalent Sn atoms. There are a spread of Ce–Pt bond distances ranging from 3.05–3.59 Å. There are a spread of Ce–Sn bond distances ranging from 3.23–3.40 Å. Pt is bonded in a 10-coordinate geometry to six equivalent Ce and four equivalent Sn atoms. There are a spread of Pt–Sn bond distances ranging from 2.73–2.93 Å. Sn is bonded in a 10-coordinate geometry to six equivalent Ce and four equivalent Pt atoms.
DOI: 10.17188/1196035
title: Materials Data on CeSnIr by Materials Project

description: CeIrSn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Ce is bonded in a 11-coordinate geometry to five Ir and six equivalent Sn atoms. There are four shorter (3.05 Å) and one longer (3.10 Å) Ce–Ir bond lengths. There are two shorter (3.23 Å) and four longer (3.39 Å) Ce–Sn bond lengths. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 9-coordinate geometry to three equivalent Ce and six equivalent Sn atoms. All Ir–Sn bond lengths are 2.79 Å. In the second Ir site, Ir is bonded in a 9-coordinate geometry to six equivalent Ce and three equivalent Sn atoms. All Ir–Sn bond lengths are 2.85 Å. Sn is bonded in a 10-coordinate geometry to six equivalent Ce and four Ir atoms.
DOI: 10.17188/1196036
title: Materials Data on Nd(NiAs)2 by Materials Project

description: Nd(NiAs)2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Nd3+ is bonded in a 8-coordinate geometry to eight As3- atoms. There are four shorter (3.18 Å) and four longer (3.19 Å) Nd–As bond lengths. There are two inequivalent Ni+1.50+ sites. In the first Ni+1.50+ site, Ni+1.50+ is bonded to four equivalent As3- atoms to form a mixture of edge and corner-sharing NiAs4 tetrahedra. All Ni–As bond lengths are 2.43 Å. In the second Ni+1.50+ site, Ni+1.50+ is bonded in a 5-coordinate geometry to five As3- atoms. All Ni–As bond lengths are 2.39 Å. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a 9-coordinate geometry to four equivalent Nd3+ and five Ni+1.50+ atoms. In the second As3- site, As3- is bonded in a 4-coordinate geometry to four equivalent Nd3+ and four equivalent Ni+1.50+ atoms.
DOI: 10.17188/1196037
title: Materials Data on Gd(MnGe)2 by Materials Project

description: GdMn2Ge2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Gd is bonded in a 8-coordinate geometry to eight equivalent Ge atoms. All Gd–Ge bond lengths are 3.10 Å. Mn is bonded to four equivalent Ge atoms to form a mixture of edge and corner-sharing MnGe4 tetrahedra. All Mn–Ge bond lengths are 2.44 Å. Ge is bonded in a 9-coordinate geometry to four equivalent Gd, four equivalent Mn, and one Ge atom. The Ge–Ge bond length is 2.63 Å.
DOI: 10.17188/1196038
title: Materials Data on CaIn4Ir by Materials Project

description: CaIrIn4 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. Ca is bonded in a 1-coordinate geometry to one Ir and twelve In atoms. The Ca–Ir bond length is 3.06 Å. There are a spread of Ca–In bond distances ranging from 3.33–3.76 Å. Ir is bonded in a 9-coordinate geometry to one Ca and eight In atoms. There are a spread of Ir–In bond distances ranging from 2.65–2.93 Å. There are three inequivalent In sites. In the first In site, In is bonded in a linear geometry to two equivalent Ca and two equivalent Ir atoms. In the second In site, In is bonded in a 2-coordinate geometry to four equivalent Ca and two equivalent Ir atoms. In the third In site, In is bonded in a distorted square co-planar geometry to two equivalent Ca and two equivalent Ir atoms.
DOI: 10.17188/1196039
title: Materials Data on Ni4N by Materials Project

description: Ni4N crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one ammonia molecule and one Ni framework. In the Ni framework, there are two inequivalent Ni sites. In the first Ni site, Ni is bonded to six equivalent Ni atoms to form corner-sharing NiNi6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ni–Ni bond lengths are 2.08 Å. In the second Ni site, Ni is bonded in a linear geometry to two equivalent Ni atoms.
DOI: 10.17188/1196040
title: Materials Data on Si5Ir3 by Materials Project

description: Ir3Si5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are six inequivalent Ir4+ sites. In the first Ir4+ site, Ir4+ is bonded in a 6-coordinate geometry to six Si+2.40- atoms. There are a spread of Ir–Si bond distances ranging from 2.37–2.52 Å. In the second Ir4+ site, Ir4+ is bonded in a 6-coordinate geometry to seven Si+2.40- atoms. There are a spread of Ir–Si bond distances ranging from 2.35–3.08 Å. In the third Ir4+ site, Ir4+ is bonded in a 8-coordinate geometry to eight Si+2.40- atoms. There are a spread of Ir–Si bond distances ranging from 2.41–2.84 Å. In the fourth Ir4+ site, Ir4+ is bonded in a 8-coordinate geometry to eight Si+2.40- atoms. There are a spread of Ir–Si bond distances ranging from 2.44–2.70 Å. In the fifth Ir4+ site, Ir4+ is bonded to six Si+2.40- atoms to form distorted corner-sharing IrSi6 octahedra. There are a spread of Ir–Si bond distances ranging from 2.37–2.50 Å. In the sixth Ir4+ site, Ir4+ is bonded to seven Si+2.40- atoms to form distorted IrSi7 hexagonal pyramids that share corners with three equivalent IrSi6 octahedra and an edgeedge with one IrSi7 hexagonal pyramid. The corner-sharing octahedra tilt angles range from 55–63°. There are a spread of Ir–Si bond distances ranging from 2.40–2.52 Å. There are ten inequivalent Si+2.40- sites. In the first Si+2.40- site, Si+2.40- is bonded in a 3-coordinate geometry to four Ir4+ and one Si+2.40- atom. The Si–Si bond length is 2.63 Å. In the second Si+2.40- site, Si+2.40- is bonded in a 4-coordinate geometry to four Ir4+ and four Si+2.40- atoms. There are a spread of Si–Si bond distances ranging from 2.54–2.73 Å. In the third Si+2.40- site, Si+2.40- is bonded in a 6-coordinate geometry to five Ir4+ and one Si+2.40- atom. In the fourth Si+2.40- site, Si+2.40- is bonded in a 4-coordinate geometry to four Ir4+ atoms. In the fifth Si+2.40- site, Si+2.40- is bonded in a 4-coordinate geometry to four Ir4+ atoms. In the sixth Si+2.40- site, Si+2.40- is bonded in a 4-coordinate geometry to four Ir4+ and two Si+2.40- atoms. The Si–Si bond length is 2.74 Å. In the seventh Si+2.40- site, Si+2.40- is bonded in a 4-coordinate geometry to four Ir4+ atoms. In the eighth Si+2.40- site, Si+2.40- is bonded in a 4-coordinate geometry to four Ir4+ and one Si+2.40- atom. In the ninth Si+2.40- site, Si+2.40- is bonded in a 4-coordinate geometry to five Ir4+ and three Si+2.40- atoms. The Si–Si bond length is 2.71 Å. In the tenth Si+2.40- site, Si+2.40- is bonded in a 4-coordinate geometry to four Ir4+ and two Si+2.40- atoms.
DOI: 10.17188/1196041
title: Materials Data on MnCo2Sn by Materials Project

description: Co2MnSn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mn is bonded in a distorted body-centered cubic geometry to eight equivalent Co and six equivalent Sn atoms. All Mn–Co bond lengths are 2.59 Å. All Mn–Sn bond lengths are 3.00 Å. Co is bonded in a body-centered cubic geometry to four equivalent Mn and four equivalent Sn atoms. All Co–Sn bond lengths are 2.59 Å. Sn is bonded in a distorted body-centered cubic geometry to six equivalent Mn and eight equivalent Co atoms.
DOI: 10.17188/1196042
title: Materials Data on Ba2CaIrO6 by Materials Project

description: Ba2CaIrO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ba is bonded to twelve equivalent O atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent CaO6 octahedra, and faces with four equivalent IrO6 octahedra. All Ba–O bond lengths are 3.00 Å. Ca is bonded to six equivalent O atoms to form CaO6 octahedra that share corners with six equivalent IrO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ca–O bond lengths are 2.28 Å. Ir is bonded to six equivalent O atoms to form IrO6 octahedra that share corners with six equivalent CaO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ir–O bond lengths are 1.95 Å. O is bonded in a distorted linear geometry to four equivalent Ba, one Ca, and one Ir atom.
DOI: 10.17188/1196043
title: Materials Data on NdMnGe by Materials Project

description: NdMnGe is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Nd is bonded in a 4-coordinate geometry to four equivalent Mn and five equivalent Ge atoms. All Nd–Mn bond lengths are 3.19 Å. There are four shorter (3.03 Å) and one longer (3.59 Å) Nd–Ge bond lengths. Mn is bonded to four equivalent Nd and four equivalent Ge atoms to form a mixture of distorted edge and face-sharing MnNd4Ge4 tetrahedra. All Mn–Ge bond lengths are 2.53 Å. Ge is bonded in a 9-coordinate geometry to five equivalent Nd and four equivalent Mn atoms.
DOI: 10.17188/1196044
title: Materials Data on Sr2InPd2 by Materials Project

description: Sr2Pd2In crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Sr is bonded in a 6-coordinate geometry to six equivalent Pd and four equivalent In atoms. There are a spread of Sr–Pd bond distances ranging from 3.25–3.34 Å. There are a spread of Sr–In bond distances ranging from 3.60–3.65 Å. Pd is bonded in a 9-coordinate geometry to six equivalent Sr, one Pd, and two equivalent In atoms. The Pd–Pd bond length is 2.84 Å. There are one shorter (2.78 Å) and one longer (2.80 Å) Pd–In bond lengths. In is bonded in a 12-coordinate geometry to eight equivalent Sr and four equivalent Pd atoms.
DOI: 10.17188/1196045
title: Materials Data on Dy3(CuSn)4 by Materials Project

description: Dy3Cu4Sn4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded to six Sn atoms to form distorted edge-sharing DySn6 octahedra. There are four shorter (3.04 Å) and two longer (3.18 Å) Dy–Sn bond lengths. In the second Dy site, Dy is bonded in a 12-coordinate geometry to six equivalent Cu and six Sn atoms. There are four shorter (3.17 Å) and two longer (3.20 Å) Dy–Cu bond lengths. There are two shorter (3.17 Å) and four longer (3.27 Å) Dy–Sn bond lengths. Cu is bonded in a 8-coordinate geometry to three equivalent Dy, one Cu, and four Sn atoms. The Cu–Cu bond length is 2.62 Å. There are a spread of Cu–Sn bond distances ranging from 2.62–2.74 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to three Dy and six equivalent Cu atoms. In the second Sn site, Sn is bonded in a 9-coordinate geometry to six Dy, two equivalent Cu, and one Sn atom. The Sn–Sn bond length is 2.82 Å.