cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1696270
title: Materials Data on U3Cu3Sn4 by Materials Project

description: U3Cu3Sn4 crystallizes in the cubic I-43d space group. The structure is three-dimensional. U is bonded in a 12-coordinate geometry to four equivalent Cu and eight equivalent Sn atoms. All U–Cu bond lengths are 2.92 Å. There are four shorter (3.30 Å) and four longer (3.31 Å) U–Sn bond lengths. Cu is bonded in a 8-coordinate geometry to four equivalent U and four equivalent Sn atoms. All Cu–Sn bond lengths are 2.67 Å. Sn is bonded in a 9-coordinate geometry to six equivalent U and three equivalent Cu atoms.
DOI: 10.17188/1696271
title: Materials Data on Sr2FeSnO6 by Materials Project

description: Sr2SnFeO6 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, faces with four equivalent FeO6 octahedra, and faces with four equivalent SnO6 octahedra. All Sr–O bond lengths are 2.85 Å. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent SnO6 octahedra, and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is four shorter (1.97 Å) and two longer (2.02 Å) Fe–O bond length. Sn is bonded to six O atoms to form SnO6 octahedra that share corners with two equivalent SnO6 octahedra, corners with four equivalent FeO6 octahedra, and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.02 Å) and four longer (2.05 Å) Sn–O bond lengths. There are three inequivalent O sites. In the first O site, O is bonded to four equivalent Sr, one Fe, and one Sn atom to form distorted OSr4FeSn octahedra that share corners with twenty-two OSr4Sn2 octahedra, edges with four equivalent OSr4FeSn octahedra, and faces with eight OSr4Sn2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the second O site, O is bonded to four equivalent Sr and two equivalent Sn atoms to form distorted OSr4Sn2 octahedra that share corners with twenty-two OSr4Sn2 octahedra, edges with four equivalent OSr4Fe2 octahedra, and faces with eight equivalent OSr4FeSn octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the third O site, O is bonded to four equivalent Sr and two equivalent Fe atoms to form distorted OSr4Fe2 octahedra that share corners with twenty-two OSr4Fe2 octahedra, edges with four equivalent OSr4Sn2 octahedra, and faces with eight equivalent OSr4FeSn octahedra. The corner-sharing octahedra tilt angles range from 0–59°.
DOI: 10.17188/1696272
title: Materials Data on LiAlSi3O8 by Materials Project

description: LiAlSi3O8 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one LiAlSi3O8 ribbon oriented in the (1, 0, 0) direction. Li1+ is bonded in a 1-coordinate geometry to one Si4+ and two O2- atoms. The Li–Si bond length is 1.98 Å. There are one shorter (1.91 Å) and one longer (2.73 Å) Li–O bond lengths. Al3+ is bonded in a distorted bent 120 degrees geometry to two O2- atoms. There is one shorter (1.20 Å) and one longer (1.89 Å) Al–O bond length. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a 4-coordinate geometry to one Li1+ and three O2- atoms. There are a spread of Si–O bond distances ranging from 1.29–1.94 Å. In the second Si4+ site, Si4+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.21–2.28 Å. In the third Si4+ site, Si4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.16–2.03 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Si4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Al3+ and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Al3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Si4+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Si4+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Si4+ atoms. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+ atom.
DOI: 10.17188/1696273
title: Materials Data on ScH4NF4 by Materials Project

description: ScF4NH4 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of eight ammonium molecules and two ScF4 sheets oriented in the (0, 0, 1) direction. In each ScF4 sheet, Sc3+ is bonded to six F1- atoms to form corner-sharing ScF6 octahedra. The corner-sharing octahedra tilt angles range from 9–25°. There are a spread of Sc–F bond distances ranging from 2.02–2.06 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Sc3+ atoms. In the second F1- site, F1- is bonded in a linear geometry to two equivalent Sc3+ atoms. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Sc3+ atoms. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Sc3+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Sc3+ atom.
DOI: 10.17188/1696274
title: Materials Data on Ba2LiMg by Materials Project

description: LiBa2Mg crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two LiBa2Mg ribbons oriented in the (0, 1, 0) direction. Li is bonded in a linear geometry to two equivalent Ba atoms. Both Li–Ba bond lengths are 3.81 Å. Ba is bonded in a linear geometry to one Li and one Mg atom. The Ba–Mg bond length is 3.80 Å. Mg is bonded in a linear geometry to two equivalent Ba atoms.
DOI: 10.17188/1696275
title: Materials Data on Li2NiBO4 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: 10.17188/1696276
title: Materials Data on V3(O2F)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: 10.17188/1696277
title: Materials Data on Ca3PbSe4 by Materials Project

description: Ca3PbSe4 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six Se2- atoms to form CaSe6 octahedra that share corners with six equivalent CaSe6 octahedra, edges with four equivalent PbSe6 octahedra, and edges with eight CaSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are two shorter (3.01 Å) and four longer (3.03 Å) Ca–Se bond lengths. In the second Ca2+ site, Ca2+ is bonded to six Se2- atoms to form CaSe6 octahedra that share corners with two equivalent CaSe6 octahedra, corners with four equivalent PbSe6 octahedra, edges with two equivalent PbSe6 octahedra, and edges with ten CaSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are four shorter (2.96 Å) and two longer (3.03 Å) Ca–Se bond lengths. Pb2+ is bonded to six Se2- atoms to form PbSe6 octahedra that share corners with two equivalent PbSe6 octahedra, corners with four equivalent CaSe6 octahedra, edges with two equivalent PbSe6 octahedra, and edges with ten CaSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are two shorter (3.03 Å) and four longer (3.09 Å) Pb–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to six Ca2+ atoms to form a mixture of edge and corner-sharing SeCa6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second Se2- site, Se2- is bonded to four Ca2+ and two equivalent Pb2+ atoms to form SeCa4Pb2 octahedra that share corners with six equivalent SeCa4Pb2 octahedra and edges with twelve SeCa6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the third Se2- site, Se2- is bonded to four equivalent Ca2+ and two equivalent Pb2+ atoms to form a mixture of edge and corner-sharing SeCa4Pb2 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1696280
title: Materials Data on SiNi3W2 by Materials Project

description: W2Ni3Si is Hexagonal Laves-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. W is bonded in a 12-coordinate geometry to four equivalent W, nine equivalent Ni, and three equivalent Si atoms. There are one shorter (2.83 Å) and three longer (2.91 Å) W–W bond lengths. There are three shorter (2.72 Å) and six longer (2.77 Å) W–Ni bond lengths. All W–Si bond lengths are 2.79 Å. Ni is bonded to six equivalent W, four equivalent Ni, and two equivalent Si atoms to form NiSi2Ni4W6 cuboctahedra that share corners with four equivalent SiNi6W6 cuboctahedra, corners with fourteen equivalent NiSi2Ni4W6 cuboctahedra, edges with six equivalent NiSi2Ni4W6 cuboctahedra, faces with six equivalent SiNi6W6 cuboctahedra, and faces with twelve equivalent NiSi2Ni4W6 cuboctahedra. There are two shorter (2.34 Å) and two longer (2.42 Å) Ni–Ni bond lengths. Both Ni–Si bond lengths are 2.35 Å. Si is bonded to six equivalent W and six equivalent Ni atoms to form SiNi6W6 cuboctahedra that share corners with twelve equivalent NiSi2Ni4W6 cuboctahedra, edges with six equivalent SiNi6W6 cuboctahedra, faces with two equivalent SiNi6W6 cuboctahedra, and faces with eighteen equivalent NiSi2Ni4W6 cuboctahedra.
DOI: 10.17188/1696282
title: Materials Data on CuP3NO9 by Materials Project

description: (Cu(PO3)3)2N2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four ammonia molecules and one Cu(PO3)3 framework. In the Cu(PO3)3 framework, there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six PO4 tetrahedra. There are four shorter (2.00 Å) and two longer (2.03 Å) Cu–O bond lengths. In the second Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.97–2.07 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two CuO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–50°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CuO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CuO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–57°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cu2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms.
DOI: 10.17188/1696283
title: Materials Data on NaFeP2O7 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: 10.17188/1696284
title: Materials Data on Sc2(VSi)3 by Materials Project

description: Sc2(VSi)3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Sc3+ is bonded to six equivalent Si4- atoms to form a mixture of edge, face, and corner-sharing ScSi6 octahedra. The corner-sharing octahedral tilt angles are 40°. All Sc–Si bond lengths are 2.69 Å. V2+ is bonded in a 5-coordinate geometry to five equivalent Si4- atoms. There are a spread of V–Si bond distances ranging from 2.45–2.86 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Sc3+ and five equivalent V2+ atoms.
DOI: 10.17188/1696285
title: Materials Data on Li4Mn2Fe3Ni3O16 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: 10.17188/1696286
title: Materials Data on LuZr3F15 by Materials Project

description: LuZr3F15 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Lu3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Lu–F bond distances ranging from 2.21–2.30 Å. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in an octahedral geometry to six F1- atoms. There are two shorter (2.02 Å) and four longer (2.05 Å) Zr–F bond lengths. In the second Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Zr–F bond distances ranging from 2.07–2.27 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to one Lu3+ and one Zr4+ atom. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Zr4+ atoms. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Zr4+ atoms. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Zr4+ atoms. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to one Lu3+ and one Zr4+ atom. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to one Lu3+ and one Zr4+ atom. In the seventh F1- site, F1- is bonded in a linear geometry to two equivalent Zr4+ atoms. In the eighth F1- site, F1- is bonded in a linear geometry to one Lu3+ and one Zr4+ atom.
DOI: 10.17188/1696287
title: Materials Data on Ba3LaZnReWO12 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: 10.17188/1696288
title: Materials Data on K3NdV2O8 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: 10.17188/1696289
title: Materials Data on AlSO10 by Materials Project

description: AlSO8O2 is Brookite-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four hydrogen peroxide molecules and two AlSO8 clusters. In each AlSO8 cluster, Al is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Al–O bond distances ranging from 1.76–2.17 Å. S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.44–1.67 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 bent 120 degrees geometry to one Al and one S atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent Al atoms. 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 O atom. The O–O bond length is 1.23 Å. In the sixth O site, O is bonded in a distorted single-bond geometry to one Al atom. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one Al and one O atom. In the eighth O site, O is bonded in a distorted single-bond geometry to one S atom.
DOI: 10.17188/1696290
title: Materials Data on Mn17Fe13O40 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: 10.17188/1696291
title: Materials Data on V(Mo3Se4)2 by Materials Project

description: V(Mo3Se4)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. V4+ is bonded in a body-centered cubic geometry to eight Se2- atoms. There are a spread of V–Se bond distances ranging from 2.56–3.12 Å. There are three inequivalent Mo2+ sites. In the first Mo2+ site, Mo2+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.54–2.72 Å. In the second Mo2+ site, Mo2+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.54–2.69 Å. In the third Mo2+ site, Mo2+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.54–2.69 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to one V4+ and four Mo2+ atoms. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to one V4+ and three Mo2+ atoms. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to one V4+ and four Mo2+ atoms. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to one V4+ and four Mo2+ atoms.
DOI: 10.17188/1696292
title: Materials Data on Ca(GePt)2 by Materials Project

description: Ca(PtGe)2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Ca is bonded in a 8-coordinate geometry to eight Pt and eight Ge atoms. There are a spread of Ca–Pt bond distances ranging from 3.21–3.43 Å. There are a spread of Ca–Ge bond distances ranging from 3.21–3.42 Å. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded in a 4-coordinate geometry to four equivalent Ca and four equivalent Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.53–2.56 Å. In the second Pt site, Pt is bonded in a 9-coordinate geometry to four equivalent Ca and five Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.44–2.56 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Ca and five Pt atoms. In the second Ge site, Ge is bonded in a 4-coordinate geometry to four equivalent Ca and four equivalent Pt atoms.
DOI: 10.17188/1696293
title: Materials Data on K2BiAuF6 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: 10.17188/1696294
title: Materials Data on NaTiVS4 by Materials Project

description: NaTiVS4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Na–S bond distances ranging from 2.87–2.89 Å. Ti4+ is bonded to six S2- atoms to form TiS6 octahedra that share edges with two equivalent TiS6 octahedra and edges with four equivalent VS6 octahedra. There are a spread of Ti–S bond distances ranging from 2.40–2.47 Å. V3+ is bonded to six S2- atoms to form VS6 octahedra that share edges with two equivalent VS6 octahedra and edges with four equivalent TiS6 octahedra. There are a spread of V–S bond distances ranging from 2.40–2.44 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Na1+, two equivalent Ti4+, and one V3+ atom to form SNa2Ti2V square pyramids that share corners with two equivalent SNa2TiV2 trigonal bipyramids, edges with two equivalent SNa2Ti2V square pyramids, and edges with three equivalent SNa2TiV2 trigonal bipyramids. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Na1+, one Ti4+, and two equivalent V3+ atoms. In the third S2- site, S2- is bonded to two equivalent Na1+, one Ti4+, and two equivalent V3+ atoms to form distorted SNa2TiV2 trigonal bipyramids that share corners with two equivalent SNa2Ti2V square pyramids, edges with three equivalent SNa2Ti2V square pyramids, and edges with two equivalent SNa2TiV2 trigonal bipyramids. In the fourth S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Na1+, two equivalent Ti4+, and one V3+ atom.
DOI: 10.17188/1696295
title: Materials Data on Cr2(Se2O5)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: 10.17188/1696296
title: Materials Data on NiBr2 by Materials Project

description: NiBr2 is Cyanogen Chloride-derived structured and crystallizes in the trigonal R-3m space group. The structure is zero-dimensional and consists of three nickel bromide molecules. Ni2+ is bonded in a linear geometry to two equivalent Br1- atoms. Both Ni–Br bond lengths are 2.17 Å. Br1- is bonded in a single-bond geometry to one Ni2+ atom.
DOI: 10.17188/1696297
title: Materials Data on CaYbZn2 by Materials Project

description: CaYbZn2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ca is bonded in a body-centered cubic geometry to eight equivalent Zn atoms. All Ca–Zn bond lengths are 3.16 Å. Yb is bonded in a body-centered cubic geometry to eight equivalent Zn atoms. All Yb–Zn bond lengths are 3.16 Å. Zn is bonded in a body-centered cubic geometry to four equivalent Ca and four equivalent Yb atoms.
DOI: 10.17188/1696298
title: Materials Data on SrLaMnRuO6 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