cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1740852
title: Materials Data on Ba6Na2Nb2V2O17 by Materials Project

description: Na2Ba6Nb2V2O17 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with three equivalent NbO6 octahedra, corners with three equivalent VO4 tetrahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Na–O bond distances ranging from 2.29–2.44 Å. There are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.85–2.99 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.65–3.06 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, faces with two equivalent NaO6 octahedra, and faces with six equivalent NbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.98–3.00 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.85–3.25 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three equivalent NaO6 octahedra, corners with three equivalent NbO6 octahedra, and faces with three equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are three shorter (1.93 Å) and three longer (2.16 Å) Nb–O bond lengths. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 17–21°. There is one shorter (1.73 Å) and three longer (1.75 Å) V–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, four Ba2+, and one Nb5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, four Ba2+, and one Nb5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, four Ba2+, and one Nb5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Ba2+ and one V5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, three Ba2+, and one V5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, three Ba2+, and one V5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, three Ba2+, and one V5+ atom. In the eighth O2- site, O2- is bonded to four Ba2+ and two equivalent Nb5+ atoms to form a mixture of distorted corner and face-sharing OBa4Nb2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the ninth O2- site, O2- is bonded to four Ba2+ and two equivalent Nb5+ atoms to form a mixture of distorted corner and face-sharing OBa4Nb2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.
DOI: 10.17188/1740853
title: Materials Data on Na2LiMnPCO7 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: 10.17188/1740854
title: Materials Data on Sr3UFe2O9 by Materials Project

description: Sr3UFe2O9 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with two equivalent SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with two equivalent UO6 octahedra, and faces with six FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.72–3.12 Å. In the second Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.61–2.91 Å. U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with six FeO6 octahedra and faces with two equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of U–O bond distances ranging from 2.07–2.09 Å. There are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent UO6 octahedra, and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. All Fe–O bond lengths are 2.04 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent UO6 octahedra, and faces with two equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Fe–O bond distances ranging from 2.01–2.04 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO6 octahedra and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are four shorter (2.04 Å) and two longer (2.08 Å) Fe–O bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Sr2+ and two Fe3+ atoms to form a mixture of distorted face and corner-sharing OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–54°. In the second O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one U6+, and one Fe3+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to four Sr2+, one U6+, and one Fe3+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, one U6+, and one Fe3+ atom. In the fifth O2- site, O2- is bonded to four Sr2+ and two Fe3+ atoms to form a mixture of distorted face, edge, and corner-sharing OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–54°.
DOI: 10.17188/1740855
title: Materials Data on Cr3BO6 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: 10.17188/1740857
title: Materials Data on Dy2Te3Se by Materials Project

description: Dy2Te3Se crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded to four Te+1.33- and one Se2- atom to form a mixture of edge and corner-sharing DyTe4Se trigonal bipyramids. There are a spread of Dy–Te bond distances ranging from 2.95–3.13 Å. The Dy–Se bond length is 2.82 Å. In the second Dy3+ site, Dy3+ is bonded to four Te+1.33- and one Se2- atom to form a mixture of distorted edge and corner-sharing DyTe4Se trigonal bipyramids. There are a spread of Dy–Te bond distances ranging from 2.94–3.08 Å. The Dy–Se bond length is 2.84 Å. There are three inequivalent Te+1.33- sites. In the first Te+1.33- site, Te+1.33- is bonded in a 4-coordinate geometry to two Dy3+ and two equivalent Se2- atoms. There are one shorter (2.69 Å) and one longer (3.91 Å) Te–Se bond lengths. In the second Te+1.33- site, Te+1.33- is bonded in a 3-coordinate geometry to three Dy3+ atoms. In the third Te+1.33- site, Te+1.33- is bonded in a 3-coordinate geometry to three Dy3+ and one Se2- atom. The Te–Se bond length is 3.31 Å. Se2- is bonded in a 3-coordinate geometry to two Dy3+ and three Te+1.33- atoms.
DOI: 10.17188/1740858
title: Materials Data on Na5Li3V8O24 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: 10.17188/1740859
title: Materials Data on Cr(CoN)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: 10.17188/1740860
title: Materials Data on Nb2MoW by Materials Project

description: Nb2WMo crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Nb2WMo ribbons oriented in the (1, 0, 0) direction. Nb is bonded in a linear geometry to one W and one Mo atom. The Nb–W bond length is 2.32 Å. The Nb–Mo bond length is 2.29 Å. W is bonded in a linear geometry to two equivalent Nb atoms. Mo is bonded in a linear geometry to two equivalent Nb atoms.
DOI: 10.17188/1740861
title: Materials Data on Pr5(In2Pt)2 by Materials Project

description: Pr5(PtIn2)2 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are three inequivalent Pr sites. In the first Pr site, Pr is bonded in a 2-coordinate geometry to two equivalent Pt and six In atoms. Both Pr–Pt bond lengths are 2.95 Å. There are a spread of Pr–In bond distances ranging from 3.35–3.59 Å. In the second Pr site, Pr is bonded in a 10-coordinate geometry to four equivalent Pt and six In atoms. There are two shorter (3.04 Å) and two longer (3.11 Å) Pr–Pt bond lengths. There are a spread of Pr–In bond distances ranging from 3.46–3.54 Å. In the third Pr site, Pr is bonded in a distorted body-centered cubic geometry to eight In atoms. There are four shorter (3.38 Å) and four longer (3.51 Å) Pr–In bond lengths. Pt is bonded in a 8-coordinate geometry to six Pr and two In atoms. There are one shorter (2.96 Å) and one longer (3.12 Å) Pt–In bond lengths. There are two inequivalent In sites. In the first In site, In is bonded in a 1-coordinate geometry to eight Pr and one Pt atom. In the second In site, In is bonded in a 9-coordinate geometry to eight Pr and one Pt atom.
DOI: 10.17188/1740863
title: Materials Data on NaCoO2 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: 10.17188/1740864
title: Materials Data on Ca3Al2SO16 by Materials Project

description: Ca3Al2SO16 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.59 Å. In the second Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.76 Å. Al is bonded to six O atoms to form edge-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.85–1.92 Å. S is bonded in a tetrahedral geometry to four O atoms. All S–O bond lengths are 1.49 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two equivalent Ca and one Al atom. In the second O site, O is bonded in a 3-coordinate geometry to two Ca and one S atom. In the third O site, O is bonded in a single-bond geometry to one S atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to two Ca atoms. In the fifth O site, O is bonded in a 3-coordinate geometry to two equivalent Ca and one Al atom. In the sixth O site, O is bonded in a 2-coordinate geometry to one Ca and two equivalent Al atoms. In the seventh O site, O is bonded in a distorted trigonal planar geometry to two Ca and one Al atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Ca and one Al atom.
DOI: 10.17188/1740865
title: Materials Data on TbHo by Materials Project

description: HoTb crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Ho is bonded to six equivalent Ho and six equivalent Tb atoms to form HoTb6Ho6 cuboctahedra that share corners with eighteen equivalent HoTb6Ho6 cuboctahedra, edges with six equivalent HoTb6Ho6 cuboctahedra, edges with twelve equivalent TbTb6Ho6 cuboctahedra, faces with eight equivalent HoTb6Ho6 cuboctahedra, and faces with twelve equivalent TbTb6Ho6 cuboctahedra. All Ho–Ho bond lengths are 3.60 Å. All Ho–Tb bond lengths are 3.54 Å. Tb is bonded to six equivalent Ho and six equivalent Tb atoms to form TbTb6Ho6 cuboctahedra that share corners with eighteen equivalent TbTb6Ho6 cuboctahedra, edges with six equivalent TbTb6Ho6 cuboctahedra, edges with twelve equivalent HoTb6Ho6 cuboctahedra, faces with eight equivalent TbTb6Ho6 cuboctahedra, and faces with twelve equivalent HoTb6Ho6 cuboctahedra. All Tb–Tb bond lengths are 3.60 Å.
DOI: 10.17188/1740866
title: Materials Data on Nd(GePt)2 by Materials Project

description: Nd(PtGe)2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Nd is bonded in a 12-coordinate geometry to eight Pt and eight Ge atoms. There are a spread of Nd–Pt bond distances ranging from 3.29–3.44 Å. There are a spread of Nd–Ge bond distances ranging from 3.26–3.41 Å. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded in a 9-coordinate geometry to four equivalent Nd and five Ge atoms. There are one shorter (2.47 Å) and four longer (2.53 Å) Pt–Ge bond lengths. In the second Pt site, Pt is bonded in a 4-coordinate geometry to four equivalent Nd and four equivalent Ge atoms. There are one shorter (2.56 Å) and three longer (2.57 Å) Pt–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Nd and five Pt atoms. In the second Ge site, Ge is bonded in a 4-coordinate geometry to four equivalent Nd and four equivalent Pt atoms.
DOI: 10.17188/1740867
title: Materials Data on Mn8Nb3Al by Materials Project

description: Nb3Mn8Al is Hexagonal Laves-derived structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are three inequivalent Nb sites. In the first Nb site, Nb is bonded in a 12-coordinate geometry to one Nb, twelve Mn, and three equivalent Al atoms. The Nb–Nb bond length is 2.98 Å. There are a spread of Nb–Mn bond distances ranging from 2.75–2.83 Å. All Nb–Al bond lengths are 2.91 Å. In the second Nb site, Nb is bonded in a 12-coordinate geometry to four Nb and twelve Mn atoms. All Nb–Nb bond lengths are 2.97 Å. There are a spread of Nb–Mn bond distances ranging from 2.79–2.83 Å. In the third Nb site, Nb is bonded in a 9-coordinate geometry to three equivalent Nb, twelve Mn, and one Al atom. There are a spread of Nb–Mn bond distances ranging from 2.75–2.90 Å. The Nb–Al bond length is 2.84 Å. There are four inequivalent Mn sites. In the first Mn site, Mn is bonded to three equivalent Nb, six Mn, and three equivalent Al atoms to form MnMn6Nb3Al3 cuboctahedra that share corners with twelve MnMn6Nb4Al2 cuboctahedra, edges with six equivalent MnMn6Nb3Al3 cuboctahedra, and faces with twenty MnMn6Nb6 cuboctahedra. There are three shorter (2.41 Å) and three longer (2.43 Å) Mn–Mn bond lengths. All Mn–Al bond lengths are 2.80 Å. In the second Mn site, Mn is bonded to six Nb and six Mn atoms to form MnMn6Nb6 cuboctahedra that share corners with twelve MnMn6Nb4Al2 cuboctahedra, edges with six equivalent MnMn6Nb6 cuboctahedra, and faces with twenty MnMn6Nb3Al3 cuboctahedra. There are three shorter (2.39 Å) and three longer (2.49 Å) Mn–Mn bond lengths. In the third Mn site, Mn is bonded to four Nb, six Mn, and two equivalent Al atoms to form MnMn6Nb4Al2 cuboctahedra that share corners with eighteen MnMn6Nb3Al3 cuboctahedra, edges with six MnMn6Nb4Al2 cuboctahedra, and faces with eighteen MnMn6Nb3Al3 cuboctahedra. There are two shorter (2.32 Å) and two longer (2.45 Å) Mn–Mn bond lengths. Both Mn–Al bond lengths are 2.80 Å. In the fourth Mn site, Mn is bonded to five Nb, six Mn, and one Al atom to form MnMn6Nb5Al cuboctahedra that share corners with eighteen MnMn6Nb3Al3 cuboctahedra, edges with six MnMn6Nb4Al2 cuboctahedra, and faces with eighteen MnMn6Nb3Al3 cuboctahedra. There are two shorter (2.29 Å) and two longer (2.48 Å) Mn–Mn bond lengths. The Mn–Al bond length is 2.78 Å. Al is bonded in a 12-coordinate geometry to four Nb and twelve Mn atoms.
DOI: 10.17188/1740869
title: Materials Data on AlCrN2 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: 10.17188/1740870
title: Materials Data on AlV2O4 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: 10.17188/1740871
title: Materials Data on TbHSe by Materials Project

description: TbHSe crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Tb3+ is bonded in a distorted trigonal planar geometry to three equivalent H1- and six equivalent Se2- atoms. All Tb–H bond lengths are 2.23 Å. All Tb–Se bond lengths are 2.97 Å. H1- is bonded in a trigonal planar geometry to three equivalent Tb3+ atoms. Se2- is bonded to six equivalent Tb3+ atoms to form a mixture of distorted corner, edge, and face-sharing SeTb6 pentagonal pyramids.
DOI: 10.17188/1740872
title: Materials Data on Ba2InReO6 by Materials Project

description: Ba2ReInO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent ReO6 octahedra, and faces with four equivalent InO6 octahedra. All Ba–O bond lengths are 2.96 Å. Re5+ is bonded to six equivalent O2- atoms to form ReO6 octahedra that share corners with six equivalent InO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Re–O bond lengths are 2.00 Å. In3+ is bonded to six equivalent O2- atoms to form InO6 octahedra that share corners with six equivalent ReO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–O bond lengths are 2.18 Å. O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Re5+, and one In3+ atom.
DOI: 10.17188/1740873
title: Materials Data on Na2U2O7 by Materials Project

description: Na2U2O7 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.84 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with four equivalent UO6 octahedra and corners with two equivalent UO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 54°. There are four shorter (2.41 Å) and two longer (2.87 Å) Na–O bond lengths. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.47–3.00 Å. There are two inequivalent U6+ sites. In the first U6+ site, U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with two equivalent UO6 octahedra, corners with two equivalent UO7 pentagonal bipyramids, and edges with two equivalent UO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of U–O bond distances ranging from 1.90–2.21 Å. In the second U6+ site, U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share a cornercorner with one NaO6 octahedra, corners with two equivalent UO6 octahedra, edges with two equivalent UO6 octahedra, and edges with two equivalent UO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 36–64°. There are a spread of U–O bond distances ranging from 1.87–2.59 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+ and three U6+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and three U6+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one U6+ atom. In the fourth O2- site, O2- is bonded to three Na1+ and one U6+ atom to form a mixture of distorted edge and corner-sharing ONa3U tetrahedra. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one U6+ atom.
DOI: 10.17188/1740874
title: Materials Data on CsRe3(Se2Br)2 by Materials Project

description: CsRe3(Se2Br)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to five Se2- and five Br1- atoms. There are a spread of Cs–Se bond distances ranging from 3.78–4.30 Å. There are a spread of Cs–Br bond distances ranging from 3.78–4.01 Å. There are three inequivalent Re3+ sites. In the first Re3+ site, Re3+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing ReSe5 square pyramids. There are a spread of Re–Se bond distances ranging from 2.54–2.68 Å. In the second Re3+ site, Re3+ is bonded to four Se2- and one Br1- atom to form a mixture of edge and corner-sharing ReSe4Br square pyramids. There are one shorter (2.54 Å) and three longer (2.55 Å) Re–Se bond lengths. The Re–Br bond length is 2.59 Å. In the third Re3+ site, Re3+ is bonded to four Se2- and one Br1- atom to form ReSe4Br square pyramids that share a cornercorner with one ReSe5 square pyramid and edges with four ReSe4Br square pyramids. There are a spread of Re–Se bond distances ranging from 2.54–2.56 Å. The Re–Br bond length is 2.61 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to one Cs1+ and three Re3+ atoms. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent Cs1+ and three Re3+ atoms. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Cs1+ and three Re3+ atoms. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Re3+ atoms. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to two equivalent Cs1+ and one Re3+ atom. In the second Br1- site, Br1- is bonded in a distorted single-bond geometry to three equivalent Cs1+ and one Re3+ atom.
DOI: 10.17188/1740875
title: Materials Data on NdRu3 by Materials Project

description: NdRu3 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Nd is bonded to twelve equivalent Ru atoms to form a mixture of corner, edge, and face-sharing NdRu12 cuboctahedra. All Nd–Ru bond lengths are 3.05 Å. Ru is bonded in a 10-coordinate geometry to four equivalent Nd and six equivalent Ru atoms. There are four shorter (2.61 Å) and two longer (3.16 Å) Ru–Ru bond lengths.