cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1754926
title: Materials Data on Ti2Sb by Materials Project

description: Ti2Sb crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded to five equivalent Sb atoms to form a mixture of distorted corner and edge-sharing TiSb5 square pyramids. There are one shorter (2.80 Å) and four longer (2.82 Å) Ti–Sb bond lengths. In the second Ti site, Ti is bonded in a 4-coordinate geometry to four equivalent Sb atoms. All Ti–Sb bond lengths are 2.86 Å. Sb is bonded in a 9-coordinate geometry to nine Ti atoms.
DOI: 10.17188/1754927
title: Materials Data on Li2MnCu3O8 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: 10.17188/1754928
title: Materials Data on Sm2Si5Pt3 by Materials Project

description: Sm2Pt3Si5 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Sm3+ is bonded in a 1-coordinate geometry to seven Pt+0.67- and ten Si+0.80- atoms. There are a spread of Sm–Pt bond distances ranging from 3.12–3.44 Å. There are a spread of Sm–Si bond distances ranging from 3.04–3.29 Å. There are two inequivalent Pt+0.67- sites. In the first Pt+0.67- site, Pt+0.67- is bonded in a 6-coordinate geometry to four equivalent Sm3+ and six Si+0.80- atoms. There are four shorter (2.50 Å) and two longer (2.63 Å) Pt–Si bond lengths. In the second Pt+0.67- site, Pt+0.67- is bonded in a 5-coordinate geometry to five equivalent Sm3+ and five Si+0.80- atoms. There are a spread of Pt–Si bond distances ranging from 2.40–2.46 Å. There are three inequivalent Si+0.80- sites. In the first Si+0.80- site, Si+0.80- is bonded in a 9-coordinate geometry to four equivalent Sm3+, three Pt+0.67-, and two equivalent Si+0.80- atoms. Both Si–Si bond lengths are 2.53 Å. In the second Si+0.80- site, Si+0.80- is bonded in a 9-coordinate geometry to four equivalent Sm3+, three Pt+0.67-, and two equivalent Si+0.80- atoms. In the third Si+0.80- site, Si+0.80- is bonded in a 8-coordinate geometry to four equivalent Sm3+ and four equivalent Pt+0.67- atoms.
DOI: 10.17188/1754929
title: Materials Data on PmErTl2 by Materials Project

description: ErPmTl2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Er is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All Er–Tl bond lengths are 3.32 Å. Pm is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All Pm–Tl bond lengths are 3.32 Å. Tl is bonded in a body-centered cubic geometry to four equivalent Er and four equivalent Pm atoms.
DOI: 10.17188/1754930
title: Materials Data on Cs3Fe4(PO4)5 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: 10.17188/1754931
title: Materials Data on Co7Ge4 by Materials Project

description: Co7Ge4 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are four inequivalent Co sites. In the first Co site, Co is bonded in a 11-coordinate geometry to five Co and six Ge atoms. There are a spread of Co–Co bond distances ranging from 2.38–2.61 Å. There are three shorter (2.59 Å) and three longer (2.64 Å) Co–Ge bond lengths. In the second Co site, Co is bonded in a 8-coordinate geometry to eight Co and six Ge atoms. There are a spread of Co–Co bond distances ranging from 2.49–2.64 Å. All Co–Ge bond lengths are 2.62 Å. In the third Co site, Co is bonded to six equivalent Co and five Ge atoms to form a mixture of distorted corner and face-sharing CoCo6Ge5 trigonal bipyramids. There are three shorter (2.30 Å) and two longer (2.49 Å) Co–Ge bond lengths. In the fourth Co site, Co is bonded to six Co and five Ge atoms to form a mixture of distorted corner and face-sharing CoCo6Ge5 trigonal bipyramids. There are a spread of Co–Ge bond distances ranging from 2.30–2.54 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to ten Co atoms. In the second Ge site, Ge is bonded in a 8-coordinate geometry to eight Co atoms. In the third Ge site, Ge is bonded in a 11-coordinate geometry to eleven Co atoms.
DOI: 10.17188/1754932
title: Materials Data on Zn2CrFe3O8 by Materials Project

description: CrFe3Zn2O8 is Spinel-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Cr3+ is bonded to six equivalent O2- atoms to form CrO6 octahedra that share corners with six equivalent ZnO4 tetrahedra and edges with six equivalent FeO6 octahedra. All Cr–O bond lengths are 2.04 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent ZnO4 tetrahedra, edges with two equivalent CrO6 octahedra, and edges with four equivalent FeO6 octahedra. All Fe–O bond lengths are 2.05 Å. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three equivalent CrO6 octahedra and corners with nine equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 58°. There are one shorter (2.00 Å) and three longer (2.01 Å) Zn–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Fe3+ and one Zn2+ atom to form distorted OZnFe3 trigonal pyramids that share corners with twelve OZnFe3 trigonal pyramids and edges with three equivalent OZnCrFe2 trigonal pyramids. In the second O2- site, O2- is bonded to one Cr3+, two equivalent Fe3+, and one Zn2+ atom to form a mixture of distorted edge and corner-sharing OZnCrFe2 trigonal pyramids.
DOI: 10.17188/1754933
title: Materials Data on La2CeS4 by Materials Project

description: CeLa2S4 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Ce3+ is bonded to eight equivalent S2- atoms to form distorted CeS8 hexagonal bipyramids that share corners with eight equivalent LaS8 hexagonal bipyramids, edges with four equivalent CeS8 hexagonal bipyramids, and faces with eight equivalent LaS8 hexagonal bipyramids. There are four shorter (2.93 Å) and four longer (3.08 Å) Ce–S bond lengths. La+2.50+ is bonded to eight equivalent S2- atoms to form distorted LaS8 hexagonal bipyramids that share corners with four equivalent CeS8 hexagonal bipyramids, corners with four equivalent LaS8 hexagonal bipyramids, edges with four equivalent LaS8 hexagonal bipyramids, faces with four equivalent CeS8 hexagonal bipyramids, and faces with four equivalent LaS8 hexagonal bipyramids. There are a spread of La–S bond distances ranging from 2.94–3.11 Å. S2- is bonded to two equivalent Ce3+ and four equivalent La+2.50+ atoms to form a mixture of distorted edge, face, and corner-sharing SLa4Ce2 octahedra. The corner-sharing octahedra tilt angles range from 16–50°.
DOI: 10.17188/1754934
title: Materials Data on CsPbI3 by Materials Project

description: CsPbI3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent I1- atoms to form CsI12 cuboctahedra that share corners with twelve equivalent CsI12 cuboctahedra, faces with six equivalent CsI12 cuboctahedra, and faces with eight equivalent PbI6 octahedra. All Cs–I bond lengths are 4.54 Å. Pb2+ is bonded to six equivalent I1- atoms to form PbI6 octahedra that share corners with six equivalent PbI6 octahedra and faces with eight equivalent CsI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Pb–I bond lengths are 3.21 Å. I1- is bonded in a distorted linear geometry to four equivalent Cs1+ and two equivalent Pb2+ atoms.
DOI: 10.17188/1754935
title: Materials Data on FeOF 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: 10.17188/1754936
title: Materials Data on TiNbCr4 by Materials Project

description: TiNbCr4 is Hexagonal Laves-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ti is bonded in a 12-coordinate geometry to four equivalent Nb and twelve equivalent Cr atoms. All Ti–Nb bond lengths are 2.99 Å. All Ti–Cr bond lengths are 2.86 Å. Nb is bonded in a 12-coordinate geometry to four equivalent Ti and twelve equivalent Cr atoms. All Nb–Cr bond lengths are 2.86 Å. Cr is bonded to three equivalent Ti, three equivalent Nb, and six equivalent Cr atoms to form a mixture of edge, face, and corner-sharing CrTi3Nb3Cr6 cuboctahedra. All Cr–Cr bond lengths are 2.44 Å.
DOI: 10.17188/1754937
title: Materials Data on Li4Fe(WO4)3 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: 10.17188/1754938
title: Materials Data on NdO3 by Materials Project

description: NdO3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Nd is bonded in a 9-coordinate geometry to nine equivalent O atoms. There are three shorter (2.41 Å) and six longer (2.51 Å) Nd–O bond lengths. O is bonded in a distorted trigonal planar geometry to three equivalent Nd atoms.
DOI: 10.17188/1754939
title: Materials Data on VO2 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: 10.17188/1754941
title: Materials Data on PmSc3 by Materials Project

description: PmSc3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Pm is bonded to twelve Sc atoms to form PmSc12 cuboctahedra that share corners with four equivalent PmSc12 cuboctahedra, corners with eight equivalent ScPm4Sc8 cuboctahedra, edges with eight equivalent PmSc12 cuboctahedra, edges with sixteen equivalent ScPm4Sc8 cuboctahedra, faces with four equivalent PmSc12 cuboctahedra, and faces with fourteen ScPm4Sc8 cuboctahedra. There are eight shorter (3.35 Å) and four longer (3.38 Å) Pm–Sc bond lengths. There are two inequivalent Sc sites. In the first Sc site, Sc is bonded to four equivalent Pm and eight Sc atoms to form ScPm4Sc8 cuboctahedra that share corners with twelve equivalent ScPm4Sc8 cuboctahedra, edges with eight equivalent PmSc12 cuboctahedra, edges with sixteen ScPm4Sc8 cuboctahedra, faces with four equivalent PmSc12 cuboctahedra, and faces with fourteen ScPm4Sc8 cuboctahedra. There are four shorter (3.35 Å) and four longer (3.38 Å) Sc–Sc bond lengths. In the second Sc site, Sc is bonded to four equivalent Pm and eight equivalent Sc atoms to form ScPm4Sc8 cuboctahedra that share corners with four equivalent ScPm4Sc8 cuboctahedra, corners with eight equivalent PmSc12 cuboctahedra, edges with twenty-four ScPm4Sc8 cuboctahedra, faces with six equivalent PmSc12 cuboctahedra, and faces with twelve ScPm4Sc8 cuboctahedra.
DOI: 10.17188/1754942
title: Materials Data on LiCoSiO4 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: 10.17188/1754943
title: Materials Data on FeAs2O7 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: 10.17188/1754944
title: Materials Data on Na2Lu2B2TeO10 by Materials Project

description: Na2Lu2B2TeO10 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.93 Å. Lu3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Lu–O bond distances ranging from 2.16–2.45 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.42 Å. Te6+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Te–O bond distances ranging from 1.93–2.01 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Lu3+, and one B3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two equivalent Lu3+, and one Te6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one B3+, and one Te6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two equivalent Lu3+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+, two equivalent Lu3+, and one Te6+ atom.
DOI: 10.17188/1754945
title: Materials Data on BaNd(CoO3)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: 10.17188/1754946
title: Materials Data on Ba2In by Materials Project

description: Ba2In is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 3-coordinate geometry to three equivalent In atoms. There are one shorter (3.73 Å) and two longer (3.79 Å) Ba–In bond lengths. In the second Ba site, Ba is bonded to four equivalent In atoms to form a mixture of distorted edge and corner-sharing BaIn4 tetrahedra. There are a spread of Ba–In bond distances ranging from 3.61–3.68 Å. In is bonded in a 7-coordinate geometry to seven Ba atoms.
DOI: 10.17188/1754947
title: Materials Data on Co(SO4)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: 10.17188/1754949
title: Materials Data on VFe2N3 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: 10.17188/1754951
title: Materials Data on Li3Fe3O8 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: 10.17188/1754952
title: Materials Data on KLaF4 by Materials Project

description: KLaF4 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. K1+ is bonded in a body-centered cubic geometry to eight equivalent F1- atoms. All K–F bond lengths are 2.73 Å. La3+ is bonded in a body-centered cubic geometry to eight equivalent F1- atoms. All La–F bond lengths are 2.46 Å. F1- is bonded to two equivalent K1+ and two equivalent La3+ atoms to form a mixture of edge and corner-sharing FK2La2 tetrahedra.
DOI: 10.17188/1754953
title: Materials Data on Ce(ZnP)3 by Materials Project

description: Ce(ZnP)3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ce3+ is bonded to six equivalent P3- atoms to form CeP6 octahedra that share corners with six equivalent ZnP4 tetrahedra, edges with six equivalent CeP6 octahedra, and edges with six equivalent ZnP4 tetrahedra. All Ce–P bond lengths are 2.90 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a trigonal planar geometry to three equivalent P3- atoms. All Zn–P bond lengths are 2.34 Å. In the second Zn2+ site, Zn2+ is bonded to four P3- atoms to form ZnP4 tetrahedra that share corners with three equivalent CeP6 octahedra, corners with seven equivalent ZnP4 tetrahedra, and edges with three equivalent CeP6 octahedra. The corner-sharing octahedral tilt angles are 16°. There are one shorter (2.41 Å) and three longer (2.49 Å) Zn–P bond lengths. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded to three equivalent Ce3+ and three equivalent Zn2+ atoms to form PCe3Zn3 octahedra that share corners with three equivalent PCe3Zn3 octahedra, corners with three equivalent PZn5 trigonal bipyramids, and edges with nine equivalent PCe3Zn3 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second P3- site, P3- is bonded to five Zn2+ atoms to form PZn5 trigonal bipyramids that share corners with six equivalent PCe3Zn3 octahedra and corners with six equivalent PZn5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 70°.
DOI: 10.17188/1754954
title: Materials Data on Li3MnPCO7 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: 10.17188/1754955
title: Materials Data on Rb3In by Materials Project

description: Rb3In is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded to four equivalent Rb and four equivalent In atoms to form a mixture of distorted face, edge, and corner-sharing RbRb4In4 tetrahedra. All Rb–Rb bond lengths are 4.20 Å. All Rb–In bond lengths are 4.20 Å. In the second Rb site, Rb is bonded in a body-centered cubic geometry to eight equivalent Rb atoms. In is bonded in a body-centered cubic geometry to eight equivalent Rb atoms.
DOI: 10.17188/1754957
title: Materials Data on GdY(CoB)4 by Materials Project

description: GdY(CoB)4 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Gd3+ is bonded in a body-centered cubic geometry to eight equivalent B3- atoms. All Gd–B bond lengths are 2.91 Å. Y3+ is bonded in a body-centered cubic geometry to eight equivalent B3- atoms. All Y–B bond lengths are 2.89 Å. Co+1.50+ is bonded to four B3- atoms to form a mixture of edge and corner-sharing CoB4 tetrahedra. All Co–B bond lengths are 2.01 Å. There are two inequivalent B3- sites. In the first B3- site, B3- is bonded in a 4-coordinate geometry to four equivalent Gd3+ and four equivalent Co+1.50+ atoms. In the second B3- site, B3- is bonded in a 4-coordinate geometry to four equivalent Y3+ and four equivalent Co+1.50+ atoms.
DOI: 10.17188/1754958
title: Materials Data on Li7FeO5F 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: 10.17188/1754960
title: Materials Data on FeMo3As4 by Materials Project

description: Mo3FeAs4 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Mo+3.33+ sites. In the first Mo+3.33+ site, Mo+3.33+ is bonded to six As3- atoms to form distorted MoAs6 pentagonal pyramids that share corners with eight equivalent MoAs6 octahedra, corners with four equivalent FeAs6 pentagonal pyramids, edges with six MoAs6 pentagonal pyramids, and faces with two equivalent FeAs6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 41–59°. There are a spread of Mo–As bond distances ranging from 2.51–2.63 Å. In the second Mo+3.33+ site, Mo+3.33+ is bonded to six As3- atoms to form distorted MoAs6 octahedra that share corners with twelve MoAs6 pentagonal pyramids, edges with two equivalent MoAs6 octahedra, edges with four equivalent FeAs6 pentagonal pyramids, and faces with two equivalent MoAs6 pentagonal pyramids. There are a spread of Mo–As bond distances ranging from 2.51–2.67 Å. In the third Mo+3.33+ site, Mo+3.33+ is bonded to six As3- atoms to form distorted MoAs6 pentagonal pyramids that share corners with four equivalent MoAs6 octahedra, corners with eight equivalent FeAs6 pentagonal pyramids, edges with six MoAs6 pentagonal pyramids, and faces with two equivalent MoAs6 octahedra. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Mo–As bond distances ranging from 2.58–2.73 Å. Fe2+ is bonded to six As3- atoms to form distorted FeAs6 pentagonal pyramids that share corners with twelve MoAs6 pentagonal pyramids, edges with four equivalent MoAs6 octahedra, edges with two equivalent FeAs6 pentagonal pyramids, and faces with two equivalent MoAs6 pentagonal pyramids. There are a spread of Fe–As bond distances ranging from 2.46–2.69 Å. There are four inequivalent As3- sites. In the first As3- site, As3- is bonded in a 6-coordinate geometry to five Mo+3.33+ and one Fe2+ atom. In the second As3- site, As3- is bonded in a 1-coordinate geometry to five Mo+3.33+ and one Fe2+ atom. In the third As3- site, As3- is bonded in a 2-coordinate geometry to four Mo+3.33+ and two equivalent Fe2+ atoms. In the fourth As3- site, As3- is bonded in a 2-coordinate geometry to four Mo+3.33+ and two equivalent Fe2+ atoms.
DOI: 10.17188/1754961
title: Materials Data on Er5BiPd2 by Materials Project

description: Er5Pd2Bi crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded to four equivalent Pd and two equivalent Bi atoms to form distorted corner-sharing ErBi2Pd4 octahedra. The corner-sharing octahedra tilt angles range from 0–48°. All Er–Pd bond lengths are 3.00 Å. Both Er–Bi bond lengths are 3.46 Å. In the second Er site, Er is bonded in a 5-coordinate geometry to three equivalent Pd and two equivalent Bi atoms. There are one shorter (2.96 Å) and two longer (2.98 Å) Er–Pd bond lengths. Both Er–Bi bond lengths are 3.31 Å. Pd is bonded in a 8-coordinate geometry to eight Er atoms. Bi is bonded in a 10-coordinate geometry to ten Er atoms.
DOI: 10.17188/1754962
title: Materials Data on YbAgHg2 by Materials Project

description: YbAgHg2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Yb is bonded in a distorted body-centered cubic geometry to six equivalent Ag and eight equivalent Hg atoms. All Yb–Ag bond lengths are 3.56 Å. All Yb–Hg bond lengths are 3.09 Å. Ag is bonded in a 8-coordinate geometry to six equivalent Yb and eight equivalent Hg atoms. All Ag–Hg bond lengths are 3.09 Å. Hg is bonded in a body-centered cubic geometry to four equivalent Yb and four equivalent Ag atoms.