cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1674636
title: Materials Data on Tb3Se by Materials Project

description: Tb3Se is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Tb is bonded in a distorted square co-planar geometry to four equivalent Se atoms. All Tb–Se bond lengths are 3.32 Å. Se is bonded to twelve equivalent Tb atoms to form a mixture of face and corner-sharing SeTb12 cuboctahedra.
DOI: 10.17188/1674638
title: Materials Data on B3C3N7 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: 10.17188/1674639
title: Materials Data on Ba3Y2MoO9 by Materials Project

description: Ba3Y2MoO9 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with two equivalent MoO6 octahedra, and faces with six YO6 octahedra. There are a spread of Ba–O bond distances ranging from 3.03–3.13 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with three equivalent MoO6 octahedra, and faces with five YO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.90–3.13 Å. There are three inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with two equivalent YO6 octahedra, corners with four equivalent MoO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (2.13 Å) and four longer (2.34 Å) Y–O bond lengths. In the second Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with two equivalent YO6 octahedra, corners with four equivalent MoO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Y–O bond distances ranging from 2.14–2.35 Å. In the third Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with six YO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are two shorter (2.19 Å) and four longer (2.24 Å) Y–O bond lengths. Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six YO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Mo–O bond distances ranging from 1.95–1.98 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Y3+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Y3+, and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Y3+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Y3+, and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Y3+, and one Mo6+ atom.
DOI: 10.17188/1674640
title: Materials Data on Li3Fe4(PO4)6 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: 10.17188/1674642
title: Materials Data on ErTeAs by Materials Project

description: ErAsTe crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Er3+ is bonded in a 9-coordinate geometry to four equivalent As1- and five equivalent Te2- atoms. There are a spread of Er–As bond distances ranging from 2.99–3.13 Å. There are a spread of Er–Te bond distances ranging from 3.10–3.22 Å. As1- is bonded in a 6-coordinate geometry to four equivalent Er3+ and two equivalent As1- atoms. Both As–As bond lengths are 2.63 Å. Te2- is bonded in a 5-coordinate geometry to five equivalent Er3+ atoms.
DOI: 10.17188/1674643
title: Materials Data on YGePd by Materials Project

description: YPdGe crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Y is bonded in a 12-coordinate geometry to six equivalent Pd and six equivalent Ge atoms. There are a spread of Y–Pd bond distances ranging from 3.07–3.22 Å. There are a spread of Y–Ge bond distances ranging from 3.06–3.27 Å. Pd is bonded in a 10-coordinate geometry to six equivalent Y, one Pd, and three equivalent Ge atoms. The Pd–Pd bond length is 2.85 Å. There are two shorter (2.53 Å) and one longer (2.79 Å) Pd–Ge bond lengths. Ge is bonded in a 10-coordinate geometry to six equivalent Y, three equivalent Pd, and one Ge atom. The Ge–Ge bond length is 2.60 Å.
DOI: 10.17188/1674644
title: Materials Data on ScUS2 by Materials Project

description: UScS2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. U is bonded to six S atoms to form US6 octahedra that share corners with six equivalent US6 octahedra, edges with four equivalent US6 octahedra, and edges with eight equivalent ScS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.66 Å) and four longer (2.67 Å) U–S bond lengths. Sc is bonded to six S atoms to form ScS6 octahedra that share corners with six equivalent ScS6 octahedra, edges with four equivalent ScS6 octahedra, and edges with eight equivalent US6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.66 Å) and four longer (2.67 Å) Sc–S bond lengths. There are two inequivalent S sites. In the first S site, S is bonded to two equivalent U and four equivalent Sc atoms to form a mixture of edge and corner-sharing SSc4U2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second S site, S is bonded to four equivalent U and two equivalent Sc atoms to form SSc2U4 octahedra that share corners with six equivalent SSc2U4 octahedra and edges with twelve SSc4U2 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1674645
title: Materials Data on Er3Sn by Materials Project

description: Er3Sn is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded to eight Er and four equivalent Sn atoms to form distorted ErEr8Sn4 cuboctahedra that share corners with twelve equivalent ErEr8Sn4 cuboctahedra, edges with eight equivalent ErEr8Sn4 cuboctahedra, edges with eight equivalent SnEr12 cuboctahedra, faces with four equivalent SnEr12 cuboctahedra, and faces with ten equivalent ErEr8Sn4 cuboctahedra. There are four shorter (3.28 Å) and four longer (3.46 Å) Er–Er bond lengths. All Er–Sn bond lengths are 3.46 Å. In the second Er site, Er is bonded in a square co-planar geometry to eight equivalent Er and four equivalent Sn atoms. All Er–Sn bond lengths are 3.28 Å. Sn is bonded to twelve Er atoms to form SnEr12 cuboctahedra that share corners with four equivalent SnEr12 cuboctahedra, edges with eight equivalent SnEr12 cuboctahedra, edges with sixteen equivalent ErEr8Sn4 cuboctahedra, faces with four equivalent SnEr12 cuboctahedra, and faces with eight equivalent ErEr8Sn4 cuboctahedra.
DOI: 10.17188/1674646
title: Materials Data on CrH10S2(NO2)4 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: 10.17188/1674647
title: Materials Data on SrCuH4(CO2)4 by Materials Project

description: CuSr(HCOO)4 crystallizes in the monoclinic P2/c space group. The structure is one-dimensional and consists of four hydrogen molecules and two SrCuH2(CO2)4 ribbons oriented in the (1, 0, 0) direction. In each SrCuH2(CO2)4 ribbon, Sr2+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–2.51 Å. Cu2+ is bonded in an L-shaped geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.94 Å. There are two inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a distorted water-like geometry to one H1+ and one O2- atom. The C–H bond length is 1.10 Å. The C–O bond length is 1.63 Å. In the second C2+ site, C2+ is bonded in a distorted bent 120 degrees geometry to two O2- atoms. There is one shorter (1.23 Å) and one longer (1.32 Å) C–O bond length. H1+ is bonded in a single-bond geometry to one C2+ atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two C2+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+ and one O2- atom. The O–O bond length is 1.37 Å. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+, one Cu2+, and one O2- atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+ and one C2+ atom.
DOI: 10.17188/1674648
title: Materials Data on Rb3AuF6 by Materials Project

description: Rb3AuF6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to four F1- atoms. There are two shorter (2.65 Å) and two longer (3.04 Å) Rb–F bond lengths. In the second Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Rb–F bond distances ranging from 2.70–3.19 Å. In the third Rb1+ site, Rb1+ is bonded in a distorted hexagonal planar geometry to six F1- atoms. There are a spread of Rb–F bond distances ranging from 2.70–3.04 Å. Au3+ is bonded in a distorted octahedral geometry to six F1- atoms. There are a spread of Au–F bond distances ranging from 1.98–2.74 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to three Rb1+ and one Au3+ atom. In the second F1- site, F1- is bonded to three Rb1+ and one Au3+ atom to form corner-sharing FRb3Au trigonal pyramids. In the third F1- site, F1- is bonded in a distorted single-bond geometry to two Rb1+ and one Au3+ atom.
DOI: 10.17188/1674650
title: Materials Data on Dy2Mn3Sb3O14 by Materials Project

description: Dy2Mn3Sb3O14 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded to eight O2- atoms to form distorted DyO8 hexagonal bipyramids that share edges with two equivalent DyO8 hexagonal bipyramids and edges with six SbO6 octahedra. There are a spread of Dy–O bond distances ranging from 2.24–2.51 Å. In the second Dy3+ site, Dy3+ is bonded to eight O2- atoms to form distorted DyO8 hexagonal bipyramids that share edges with two equivalent DyO8 hexagonal bipyramids, edges with two equivalent MnO6 octahedra, and edges with four equivalent SbO6 octahedra. There are a spread of Dy–O bond distances ranging from 2.27–2.54 Å. There are two inequivalent Mn+2.33+ sites. In the first Mn+2.33+ site, Mn+2.33+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Mn–O bond distances ranging from 2.22–2.58 Å. In the second Mn+2.33+ site, Mn+2.33+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six SbO6 octahedra and edges with two equivalent DyO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 46–51°. There are two shorter (1.96 Å) and four longer (2.07 Å) Mn–O bond lengths. There are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four equivalent SbO6 octahedra, and edges with two equivalent DyO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 46–49°. There are two shorter (1.99 Å) and four longer (2.01 Å) Sb–O bond lengths. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four SbO6 octahedra, and edges with four DyO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 49–51°. There is two shorter (1.95 Å) and four longer (2.02 Å) Sb–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Mn+2.33+ and one Sb5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Dy3+ and two equivalent Sb5+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Dy3+, two Mn+2.33+, and one Sb5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Dy3+, one Mn+2.33+, and two Sb5+ atoms. In the fifth O2- site, O2- is bonded to two Dy3+ and two equivalent Mn+2.33+ atoms to form corner-sharing ODy2Mn2 tetrahedra.
DOI: 10.17188/1674651
title: Materials Data on MgAgPd2 by Materials Project

description: MgPd2Ag crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two MgPd2Ag ribbons oriented in the (1, 0, 0) direction. Mg is bonded in a linear geometry to two equivalent Pd atoms. Both Mg–Pd bond lengths are 2.45 Å. Pd is bonded in a linear geometry to one Mg and one Ag atom. The Pd–Ag bond length is 2.66 Å. Ag is bonded in a linear geometry to two equivalent Pd atoms.
DOI: 10.17188/1674652
title: Materials Data on VSO10 by Materials Project

description: VSO8O2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four oxygen molecules and four VSO8 clusters. In each VSO8 cluster, V is bonded to five O atoms to form distorted VO5 trigonal bipyramids that share a cornercorner with one SO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.63–1.95 Å. S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one VO5 trigonal bipyramid. There are a spread of S–O bond distances ranging from 1.47–1.53 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one S atom. In the second O site, O is bonded in a single-bond geometry to one S atom. In the third O site, O is bonded in a single-bond geometry to one V atom. In the fourth O site, O is bonded in a single-bond geometry to one S atom. In the fifth O site, O is bonded in a single-bond geometry to one V atom. In the sixth O site, O is bonded in a single-bond geometry to one V atom. In the seventh O site, O is bonded in a single-bond geometry to one V atom. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to one V and one S atom.
DOI: 10.17188/1674654
title: Materials Data on LiFe3O4 by Materials Project

description: LiFe3O4 is Caswellsilverite-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent FeO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with ten FeO6 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Li–O bond distances ranging from 2.04–2.22 Å. There are three inequivalent Fe+2.33+ sites. In the first Fe+2.33+ site, Fe+2.33+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent FeO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with eight FeO6 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are a spread of Fe–O bond distances ranging from 2.07–2.09 Å. In the second Fe+2.33+ site, Fe+2.33+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with ten FeO6 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Fe–O bond distances ranging from 2.10–2.19 Å. In the third Fe+2.33+ site, Fe+2.33+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent FeO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with eight FeO6 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are a spread of Fe–O bond distances ranging from 2.11–2.28 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+ and four Fe+2.33+ atoms to form a mixture of edge and corner-sharing OLi2Fe4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to one Li1+ and five Fe+2.33+ atoms to form OLiFe5 octahedra that share corners with six equivalent OLiFe5 octahedra and edges with twelve OLi2Fe4 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1674655
title: Materials Data on Cu4SO10 by Materials Project

description: Cu4SO10 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Cu sites. In the first Cu site, Cu is bonded to six O atoms to form distorted CuO6 octahedra that share corners with two CuO6 octahedra, corners with two equivalent SO4 tetrahedra, and edges with four CuO6 octahedra. The corner-sharing octahedra tilt angles range from 59–60°. There are a spread of Cu–O bond distances ranging from 1.88–2.47 Å. In the second Cu site, Cu is bonded to six O atoms to form distorted CuO6 octahedra that share corners with two CuO6 octahedra, corners with two equivalent SO4 tetrahedra, and edges with four CuO6 octahedra. The corner-sharing octahedra tilt angles range from 60–61°. There are a spread of Cu–O bond distances ranging from 1.79–2.43 Å. In the third Cu site, Cu is bonded to six O atoms to form distorted CuO6 octahedra that share corners with two CuO6 octahedra, corners with two equivalent SO4 tetrahedra, and edges with four CuO6 octahedra. The corner-sharing octahedra tilt angles range from 59–60°. There are a spread of Cu–O bond distances ranging from 1.80–2.45 Å. In the fourth Cu site, Cu is bonded to six O atoms to form distorted CuO6 octahedra that share corners with two CuO6 octahedra, a cornercorner with one SO4 tetrahedra, and edges with four CuO6 octahedra. The corner-sharing octahedra tilt angles range from 60–61°. There are a spread of Cu–O bond distances ranging from 1.90–2.41 Å. S is bonded to four O atoms to form SO4 tetrahedra that share corners with seven CuO6 octahedra. The corner-sharing octahedra tilt angles range from 42–61°. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a distorted trigonal non-coplanar geometry to three Cu atoms. In the second O site, O is bonded in a trigonal planar geometry to three Cu atoms. In the third O site, O is bonded in a trigonal non-coplanar geometry to three Cu atoms. In the fourth O site, O is bonded in a distorted single-bond geometry to three Cu and one S atom. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Cu and one S atom. In the sixth O site, O is bonded in a trigonal non-coplanar geometry to three Cu atoms. In the seventh O site, O is bonded in a distorted single-bond geometry to two Cu and one S atom. In the eighth O site, O is bonded in a trigonal planar geometry to three Cu atoms. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to one Cu and one S atom. In the tenth O site, O is bonded in a water-like geometry to two Cu atoms.
DOI: 10.17188/1674656
title: Materials Data on NbV3Cr2(PO4)6 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: 10.17188/1674658
title: Materials Data on PrNd by Materials Project

description: NdPr is Magnesium-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Nd is bonded to six equivalent Nd and six equivalent Pr atoms to form NdPr6Nd6 cuboctahedra that share corners with eighteen equivalent NdPr6Nd6 cuboctahedra, edges with six equivalent NdPr6Nd6 cuboctahedra, edges with twelve equivalent PrPr6Nd6 cuboctahedra, faces with eight equivalent NdPr6Nd6 cuboctahedra, and faces with twelve equivalent PrPr6Nd6 cuboctahedra. All Nd–Nd bond lengths are 3.71 Å. All Nd–Pr bond lengths are 3.73 Å. Pr is bonded to six equivalent Nd and six equivalent Pr atoms to form PrPr6Nd6 cuboctahedra that share corners with eighteen equivalent PrPr6Nd6 cuboctahedra, edges with six equivalent PrPr6Nd6 cuboctahedra, edges with twelve equivalent NdPr6Nd6 cuboctahedra, faces with eight equivalent PrPr6Nd6 cuboctahedra, and faces with twelve equivalent NdPr6Nd6 cuboctahedra. All Pr–Pr bond lengths are 3.71 Å.
DOI: 10.17188/1674659
title: Materials Data on Pr2In3Cu by Materials Project

description: Pr2CuIn3 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded to two equivalent Cu and ten In atoms to form a mixture of distorted edge and face-sharing PrIn10Cu2 cuboctahedra. Both Pr–Cu bond lengths are 3.34 Å. There are a spread of Pr–In bond distances ranging from 3.41–3.58 Å. In the second Pr site, Pr is bonded to four equivalent Cu and eight In atoms to form a mixture of edge and face-sharing PrIn8Cu4 cuboctahedra. All Pr–Cu bond lengths are 3.39 Å. There are a spread of Pr–In bond distances ranging from 3.27–3.46 Å. Cu is bonded in a 9-coordinate geometry to six Pr and three In atoms. There are one shorter (2.68 Å) and two longer (2.72 Å) Cu–In bond lengths. There are three inequivalent In sites. In the first In site, In is bonded in a 9-coordinate geometry to six Pr and three In atoms. There are two shorter (2.90 Å) and one longer (2.91 Å) In–In bond lengths. In the second In site, In is bonded in a 9-coordinate geometry to six Pr, two equivalent Cu, and one In atom. In the third In site, In is bonded in a 1-coordinate geometry to six Pr, one Cu, and two equivalent In atoms.
DOI: 10.17188/1674660
title: Materials Data on K4Li(CO3)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: 10.17188/1674661
title: Materials Data on DyCu2 by Materials Project

description: DyCu2 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Dy is bonded in a 12-coordinate geometry to twelve equivalent Cu atoms. There are a spread of Dy–Cu bond distances ranging from 2.94–3.10 Å. Cu is bonded in a 10-coordinate geometry to six equivalent Dy and four equivalent Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.48–2.72 Å.
DOI: 10.17188/1674662
title: Materials Data on Pm2AgHg by Materials Project

description: Pm2AgHg is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pm is bonded in a body-centered cubic geometry to four equivalent Ag and four equivalent Hg atoms. All Pm–Ag bond lengths are 3.27 Å. All Pm–Hg bond lengths are 3.27 Å. Ag is bonded in a body-centered cubic geometry to eight equivalent Pm atoms. Hg is bonded in a body-centered cubic geometry to eight equivalent Pm atoms.