cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1685531
title: Materials Data on Ag2AsS2 by Materials Project

description: Ag2AsS2 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are eight inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to four S2- atoms to form corner-sharing AgS4 tetrahedra. There are a spread of Ag–S bond distances ranging from 2.58–2.69 Å. In the second Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.61–2.72 Å. In the third Ag1+ site, Ag1+ is bonded to four S2- atoms to form distorted corner-sharing AgS4 tetrahedra. There are a spread of Ag–S bond distances ranging from 2.61–2.70 Å. In the fourth Ag1+ site, Ag1+ is bonded in a T-shaped geometry to three S2- atoms. There are a spread of Ag–S bond distances ranging from 2.55–2.69 Å. In the fifth Ag1+ site, Ag1+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are a spread of Ag–S bond distances ranging from 2.52–2.65 Å. In the sixth Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.48–3.10 Å. In the seventh Ag1+ site, Ag1+ is bonded in a distorted linear geometry to two equivalent S2- atoms. There are one shorter (2.43 Å) and one longer (2.46 Å) Ag–S bond lengths. In the eighth Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to three S2- atoms. There are a spread of Ag–S bond distances ranging from 2.46–2.92 Å. There are four inequivalent As2+ sites. In the first As2+ site, As2+ is bonded in a water-like geometry to two S2- atoms. There are one shorter (2.28 Å) and one longer (2.29 Å) As–S bond lengths. In the second As2+ site, As2+ is bonded in a water-like geometry to two S2- atoms. There are one shorter (2.25 Å) and one longer (2.32 Å) As–S bond lengths. In the third As2+ site, As2+ is bonded in a water-like geometry to two S2- atoms. There are one shorter (2.25 Å) and one longer (2.28 Å) As–S bond lengths. In the fourth As2+ site, As2+ is bonded in a water-like geometry to two S2- atoms. There are one shorter (2.27 Å) and one longer (2.28 Å) As–S bond lengths. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three Ag1+ and one As2+ atom. In the second S2- site, S2- is bonded to three Ag1+ and one As2+ atom to form distorted corner-sharing SAg3As tetrahedra. In the third S2- site, S2- is bonded to three Ag1+ and one As2+ atom to form distorted corner-sharing SAg3As tetrahedra. In the fourth S2- site, S2- is bonded to three Ag1+ and one As2+ atom to form corner-sharing SAg3As tetrahedra. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to three Ag1+ and one As2+ atom. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to four Ag1+ and one As2+ atom. In the seventh S2- site, S2- is bonded in a 6-coordinate geometry to five Ag1+ and one As2+ atom. In the eighth S2- site, S2- is bonded to three Ag1+ and one As2+ atom to form distorted corner-sharing SAg3As tetrahedra.
DOI: 10.17188/1685532
title: Materials Data on CoO2 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: 10.17188/1685533
title: Materials Data on Eu2(AlAu2)3 by Materials Project

description: Eu2(Au2Al)3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Eu is bonded in a 9-coordinate geometry to twelve equivalent Au atoms. There are a spread of Eu–Au bond distances ranging from 3.27–3.66 Å. Au is bonded in a 2-coordinate geometry to four equivalent Eu, four equivalent Au, and three equivalent Al atoms. There are a spread of Au–Au bond distances ranging from 2.92–3.00 Å. There are a spread of Au–Al bond distances ranging from 2.61–2.79 Å. Al is bonded in a 6-coordinate geometry to six equivalent Au atoms.
DOI: 10.17188/1685534
title: Materials Data on CsDy2Cu3S5 by Materials Project

description: CsDy2Cu3S5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Cs–S bond distances ranging from 3.40–3.60 Å. Dy3+ is bonded to six S2- atoms to form DyS6 octahedra that share a cornercorner with one DyS6 octahedra, corners with four equivalent CuS4 tetrahedra, edges with four equivalent DyS6 octahedra, and edges with five CuS4 tetrahedra. The corner-sharing octahedral tilt angles are 22°. There are a spread of Dy–S bond distances ranging from 2.71–2.81 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form distorted CuS4 tetrahedra that share corners with six CuS4 tetrahedra and edges with four equivalent DyS6 octahedra. There are two shorter (2.23 Å) and two longer (2.76 Å) Cu–S bond lengths. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with four equivalent DyS6 octahedra, corners with four CuS4 tetrahedra, edges with three equivalent DyS6 octahedra, and an edgeedge with one CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 14–58°. There are a spread of Cu–S bond distances ranging from 2.38–2.44 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Cs1+, two equivalent Dy3+, and two equivalent Cu1+ atoms. In the second S2- site, S2- is bonded in a 7-coordinate geometry to two equivalent Cs1+, two equivalent Dy3+, and three Cu1+ atoms. In the third S2- site, S2- is bonded to one Cs1+, three equivalent Dy3+, and two equivalent Cu1+ atoms to form a mixture of distorted corner and edge-sharing SCsDy3Cu2 octahedra. The corner-sharing octahedral tilt angles are 52°.
DOI: 10.17188/1685535
title: Materials Data on LiVCr(P2O7)2 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1685536
title: Materials Data on LiLa2ReO6 by Materials Project

description: LiLa2ReO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent ReO6 octahedra. The corner-sharing octahedra tilt angles range from 29–30°. There are a spread of Li–O bond distances ranging from 2.12–2.17 Å. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.40–2.83 Å. Re5+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with six equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 29–30°. There is four shorter (1.98 Å) and two longer (2.00 Å) Re–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+, three equivalent La3+, and one Re5+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+, three equivalent La3+, and one Re5+ atom. In the third O2- site, O2- is bonded to one Li1+, two equivalent La3+, and one Re5+ atom to form distorted corner-sharing OLiLa2Re tetrahedra.
DOI: 10.17188/1685537
title: Materials Data on LuSc3(MnSi)4 by Materials Project

description: LuSc3(MnSi)4 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Lu is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Lu–Si bond distances ranging from 2.84–2.87 Å. There are three inequivalent Sc sites. In the first Sc site, Sc is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Sc–Si bond distances ranging from 2.77–2.84 Å. In the second Sc site, Sc is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Sc–Si bond distances ranging from 2.77–2.86 Å. In the third Sc site, Sc is bonded in a 5-coordinate geometry to five Si atoms. There are two shorter (2.75 Å) and three longer (2.80 Å) Sc–Si bond lengths. There are four inequivalent Mn sites. In the first Mn site, Mn is bonded to four Si atoms to form distorted corner-sharing MnSi4 tetrahedra. There are a spread of Mn–Si bond distances ranging from 2.41–2.50 Å. In the second Mn site, Mn is bonded to four Si atoms to form distorted corner-sharing MnSi4 tetrahedra. There are a spread of Mn–Si bond distances ranging from 2.42–2.56 Å. In the third Mn site, Mn is bonded in a 4-coordinate geometry to four Si atoms. There are a spread of Mn–Si bond distances ranging from 2.42–2.62 Å. In the fourth Mn site, Mn is bonded in a 4-coordinate geometry to four Si atoms. There are a spread of Mn–Si bond distances ranging from 2.43–2.62 Å. There are four inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to one Lu, four Sc, and four Mn atoms. In the second Si site, Si is bonded in a 9-coordinate geometry to five Sc and four Mn atoms. In the third Si site, Si is bonded in a 9-coordinate geometry to two equivalent Lu, three Sc, and four Mn atoms. In the fourth Si site, Si is bonded in a 9-coordinate geometry to two equivalent Lu, three Sc, and four Mn atoms.
DOI: 10.17188/1685538
title: Materials Data on LiMn2O4 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: 10.17188/1685539
title: Materials Data on SrPrCoRuO6 by Materials Project

description: SrPrRuCoO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–2.78 Å. Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.41–2.80 Å. Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 21–29°. There are a spread of Ru–O bond distances ranging from 1.97–2.00 Å. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent RuO6 octahedra. The corner-sharing octahedra tilt angles range from 21–29°. There are a spread of Co–O bond distances ranging from 2.07–2.10 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one Pr3+, one Ru5+, and one Co2+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one Pr3+, one Ru5+, and one Co2+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one Pr3+, one Ru5+, and one Co2+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two equivalent Pr3+, one Ru5+, and one Co2+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one Pr3+, one Ru5+, and one Co2+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two equivalent Pr3+, one Ru5+, and one Co2+ atom.
DOI: 10.17188/1685540
title: Materials Data on PmPuAu2 by Materials Project

description: PuPmAu2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pu is bonded in a body-centered cubic geometry to eight equivalent Au atoms. All Pu–Au bond lengths are 3.19 Å. Pm is bonded in a body-centered cubic geometry to eight equivalent Au atoms. All Pm–Au bond lengths are 3.19 Å. Au is bonded in a body-centered cubic geometry to four equivalent Pu and four equivalent Pm atoms.
DOI: 10.17188/1685541
title: Materials Data on CsSeO4 by Materials Project

description: CsSeO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Cs–O bond distances ranging from 3.07–3.53 Å. Se is bonded in a tetrahedral geometry to four O atoms. There are a spread of Se–O bond distances ranging from 1.65–1.72 Å. There are four inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Cs and one Se atom. In the second O site, O is bonded in a distorted single-bond geometry to three equivalent Cs and one Se atom. In the third O site, O is bonded in a distorted single-bond geometry to two equivalent Cs and one Se atom. In the fourth O site, O is bonded in a distorted single-bond geometry to three equivalent Cs and one Se atom.
DOI: 10.17188/1685542
title: Materials Data on HOs4C13O15 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: 10.17188/1685544
title: Materials Data on Li4CoOF4 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: 10.17188/1685545
title: Materials Data on Ru3F by Materials Project

description: Ru3F is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ru sites. In the first Ru site, Ru is bonded to four equivalent Ru and four equivalent F atoms to form a mixture of face, edge, and corner-sharing RuRu4F4 tetrahedra. All Ru–Ru bond lengths are 2.58 Å. All Ru–F bond lengths are 2.58 Å. In the second Ru site, Ru is bonded in a body-centered cubic geometry to eight equivalent Ru atoms. F is bonded in a body-centered cubic geometry to eight equivalent Ru atoms.
DOI: 10.17188/1685547
title: Materials Data on HfMgNi2 by Materials Project

description: MgHfNi2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two MgHfNi2 ribbons oriented in the (1, 0, 0) direction. Mg is bonded in a linear geometry to two equivalent Ni atoms. Both Mg–Ni bond lengths are 2.63 Å. Hf is bonded in a linear geometry to two equivalent Ni atoms. Both Hf–Ni bond lengths are 2.19 Å. Ni is bonded in a linear geometry to one Mg and one Hf atom.
DOI: 10.17188/1685548
title: Materials Data on NdNi3 by Materials Project

description: NdNi3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 12-coordinate geometry to twelve Ni atoms. There are a spread of Nd–Ni bond distances ranging from 2.89–3.16 Å. In the second Nd site, Nd is bonded in a distorted hexagonal planar geometry to eighteen Ni atoms. There are six shorter (2.89 Å) and twelve longer (3.21 Å) Nd–Ni bond lengths. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to five Nd and seven Ni atoms to form a mixture of edge, face, and corner-sharing NiNd5Ni7 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.47–2.56 Å. In the second Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Nd and six equivalent Ni atoms. In the third Ni site, Ni is bonded to six equivalent Nd and six equivalent Ni atoms to form NiNd6Ni6 cuboctahedra that share corners with twelve equivalent NiNd5Ni7 cuboctahedra, edges with six equivalent NiNd6Ni6 cuboctahedra, and faces with eighteen equivalent NiNd5Ni7 cuboctahedra.
DOI: 10.17188/1685549
title: Materials Data on As2W by Materials Project

description: WAs2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. W6+ is bonded in a 8-coordinate geometry to eight As3- atoms. There are a spread of W–As bond distances ranging from 2.61–2.79 Å. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a 5-coordinate geometry to five equivalent W6+ atoms. In the second As3- site, As3- is bonded in a 4-coordinate geometry to three equivalent W6+ and three equivalent As3- atoms. There are one shorter (2.46 Å) and two longer (2.76 Å) As–As bond lengths.
DOI: 10.17188/1685550
title: Materials Data on Ca5Mg by Materials Project

description: Ca5Mg crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are five inequivalent Ca sites. In the first Ca site, Ca is bonded to twelve Ca atoms to form CaCa12 cuboctahedra that share corners with eighteen CaCa12 cuboctahedra, edges with six CaCa8Mg4 cuboctahedra, and faces with eight CaCa12 cuboctahedra. There are a spread of Ca–Ca bond distances ranging from 3.84–3.88 Å. In the second Ca site, Ca is bonded to eight Ca and four equivalent Mg atoms to form a mixture of distorted edge, corner, and face-sharing CaCa8Mg4 cuboctahedra. There are a spread of Ca–Ca bond distances ranging from 3.66–3.84 Å. All Ca–Mg bond lengths are 3.76 Å. In the third Ca site, Ca is bonded to ten Ca and two equivalent Mg atoms to form a mixture of distorted edge, corner, and face-sharing CaCa10Mg2 cuboctahedra. There are four shorter (3.75 Å) and two longer (3.84 Å) Ca–Ca bond lengths. Both Ca–Mg bond lengths are 3.73 Å. In the fourth Ca site, Ca is bonded in a 12-coordinate geometry to six Ca and two equivalent Mg atoms. Both Ca–Mg bond lengths are 3.62 Å. In the fifth Ca site, Ca is bonded in a 12-coordinate geometry to six Ca and two equivalent Mg atoms. Both Ca–Mg bond lengths are 3.63 Å. Mg is bonded in a distorted q6 geometry to ten Ca atoms.
DOI: 10.17188/1685551
title: Materials Data on MgScAu2 by Materials Project

description: MgScAu2 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 Au atoms. All Mg–Au bond lengths are 2.91 Å. Sc is bonded in a body-centered cubic geometry to eight equivalent Au atoms. All Sc–Au bond lengths are 2.91 Å. Au is bonded in a body-centered cubic geometry to four equivalent Mg and four equivalent Sc atoms.
DOI: 10.17188/1685552
title: Materials Data on Yb5Pt9 by Materials Project

description: Yb5Pt9 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent Yb+2.80+ sites. In the first Yb+2.80+ site, Yb+2.80+ is bonded in a 9-coordinate geometry to nine Pt+1.56- atoms. There are a spread of Yb–Pt bond distances ranging from 2.87–3.06 Å. In the second Yb+2.80+ site, Yb+2.80+ is bonded in a distorted q6 geometry to ten Pt+1.56- atoms. There are a spread of Yb–Pt bond distances ranging from 2.74–2.97 Å. There are three inequivalent Pt+1.56- sites. In the first Pt+1.56- site, Pt+1.56- is bonded to five Yb+2.80+ atoms to form distorted PtYb5 cuboctahedra that share corners with ten equivalent PtYb5 cuboctahedra, a cornercorner with one PtYb6 octahedra, an edgeedge with one PtYb5 cuboctahedra, an edgeedge with one PtYb6 octahedra, a faceface with one PtYb5 cuboctahedra, and a faceface with one PtYb6 octahedra. The corner-sharing octahedral tilt angles are 61°. In the second Pt+1.56- site, Pt+1.56- is bonded in a 5-coordinate geometry to five Yb+2.80+ atoms. In the third Pt+1.56- site, Pt+1.56- is bonded to six Yb+2.80+ atoms to form distorted PtYb6 octahedra that share corners with four equivalent PtYb5 cuboctahedra, corners with two equivalent PtYb6 octahedra, edges with four equivalent PtYb5 cuboctahedra, and faces with four equivalent PtYb5 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1685553
title: Materials Data on Ca2LaSbO6 by Materials Project

description: Ca2LaSbO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca2+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–3.04 Å. La3+ is bonded to six O2- atoms to form LaO6 octahedra that share corners with six equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 37–41°. There are a spread of La–O bond distances ranging from 2.37–2.41 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six equivalent LaO6 octahedra. The corner-sharing octahedra tilt angles range from 37–41°. There are a spread of Sb–O bond distances ranging from 2.01–2.04 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Ca2+, one La3+, and one Sb5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Ca2+, one La3+, and one Sb5+ atom. In the third O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Ca2+, one La3+, and one Sb5+ atom.
DOI: 10.17188/1685554
title: Materials Data on LiPr2Ir by Materials Project

description: LiPr2Ir is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded in a body-centered cubic geometry to eight equivalent Pr atoms. All Li–Pr bond lengths are 3.14 Å. Pr is bonded in a distorted body-centered cubic geometry to four equivalent Li and four equivalent Ir atoms. All Pr–Ir bond lengths are 3.14 Å. Ir is bonded in a body-centered cubic geometry to eight equivalent Pr atoms.
DOI: 10.17188/1685555
title: Materials Data on Li2AlNiO4 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: 10.17188/1685556
title: Materials Data on Ba2CuSeO2 by Materials Project

description: Ba2CuSeO2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to four equivalent Se2- and four equivalent O2- atoms. All Ba–Se bond lengths are 3.44 Å. All Ba–O bond lengths are 2.76 Å. Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 2.03 Å. Se2- is bonded in a body-centered cubic geometry to eight equivalent Ba2+ atoms. O2- is bonded to four equivalent Ba2+ and two equivalent Cu2+ atoms to form a mixture of distorted corner, edge, and face-sharing OBa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1685557
title: Materials Data on Zn2PdAu by Materials Project

description: PdAuZn2 is Heusler-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Pd is bonded in a distorted body-centered cubic geometry to eight equivalent Zn atoms. All Pd–Zn bond lengths are 2.67 Å. Au is bonded in a body-centered cubic geometry to eight equivalent Zn atoms. All Au–Zn bond lengths are 2.76 Å. Zn is bonded in a body-centered cubic geometry to four equivalent Pd and four equivalent Au atoms.
DOI: 10.17188/1685558
title: Materials Data on Sm2HgPb by Materials Project

description: Sm2HgPb is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sm is bonded in a body-centered cubic geometry to four equivalent Hg and four equivalent Pb atoms. All Sm–Hg bond lengths are 3.33 Å. All Sm–Pb bond lengths are 3.33 Å. Hg is bonded in a body-centered cubic geometry to eight equivalent Sm atoms. Pb is bonded in a body-centered cubic geometry to eight equivalent Sm atoms.