cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1747403
title: Materials Data on NaSi6 by Materials Project

description: NaSi6 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Na is bonded in a 10-coordinate geometry to fourteen Si atoms. There are a spread of Na–Si bond distances ranging from 3.19–3.45 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 7-coordinate geometry to three equivalent Na and four Si atoms. There are two shorter (2.38 Å) and two longer (2.41 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 6-coordinate geometry to two equivalent Na and four Si atoms. There are one shorter (2.38 Å) and two longer (2.40 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 4-coordinate geometry to two equivalent Na and four Si atoms. The Si–Si bond length is 2.40 Å.
DOI: 10.17188/1747404
title: Materials Data on Nd2Ga7Pd by Materials Project

description: Nd2PdGa7 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Nd is bonded in a 8-coordinate geometry to two equivalent Pd and fourteen Ga atoms. Both Nd–Pd bond lengths are 3.41 Å. There are a spread of Nd–Ga bond distances ranging from 3.28–3.44 Å. Pd is bonded to four equivalent Nd and eight Ga atoms to form distorted PdNd4Ga8 cuboctahedra that share corners with four equivalent PdNd4Ga8 cuboctahedra, corners with twelve GaNd4Ga8 cuboctahedra, edges with two equivalent GaNd4Ga8 cuboctahedra, faces with four equivalent PdNd4Ga8 cuboctahedra, and faces with four equivalent GaNd4Ga4Pd4 cuboctahedra. There are four shorter (2.57 Å) and four longer (3.05 Å) Pd–Ga bond lengths. There are five inequivalent Ga sites. In the first Ga site, Ga is bonded in a 2-coordinate geometry to four equivalent Nd, two equivalent Pd, and three Ga atoms. There are one shorter (2.47 Å) and two longer (2.57 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Nd and five Ga atoms. All Ga–Ga bond lengths are 2.60 Å. In the third Ga site, Ga is bonded to four equivalent Nd and eight Ga atoms to form distorted GaNd4Ga8 cuboctahedra that share corners with eight equivalent PdNd4Ga8 cuboctahedra, corners with eight GaNd4Ga8 cuboctahedra, edges with two equivalent GaNd4Ga4Pd4 cuboctahedra, and faces with eight GaNd4Ga8 cuboctahedra. All Ga–Ga bond lengths are 3.05 Å. In the fourth Ga site, Ga is bonded to four equivalent Nd, four equivalent Pd, and four equivalent Ga atoms to form GaNd4Ga4Pd4 cuboctahedra that share corners with sixteen GaNd4Ga8 cuboctahedra, edges with two equivalent GaNd4Ga8 cuboctahedra, faces with four equivalent PdNd4Ga8 cuboctahedra, and faces with four equivalent GaNd4Ga4Pd4 cuboctahedra. In the fifth Ga site, Ga is bonded to four equivalent Nd and eight Ga atoms to form distorted GaNd4Ga8 cuboctahedra that share corners with four equivalent PdNd4Ga8 cuboctahedra, corners with twelve GaNd4Ga8 cuboctahedra, edges with two equivalent PdNd4Ga8 cuboctahedra, and faces with eight GaNd4Ga8 cuboctahedra.
DOI: 10.17188/1747405
title: Materials Data on Li4Fe3WO8 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: 10.17188/1747406
title: Materials Data on Mg(GeN)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: 10.17188/1747407
title: Materials Data on Na2LiRuF6 by Materials Project

description: Na2LiRuF6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Na1+ is bonded to twelve equivalent F1- atoms to form NaF12 cuboctahedra that share corners with twelve equivalent NaF12 cuboctahedra, faces with six equivalent NaF12 cuboctahedra, faces with four equivalent LiF6 octahedra, and faces with four equivalent RuF6 octahedra. All Na–F bond lengths are 2.82 Å. Li1+ is bonded to six equivalent F1- atoms to form LiF6 octahedra that share corners with six equivalent RuF6 octahedra and faces with eight equivalent NaF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Li–F bond lengths are 1.98 Å. Ru3+ is bonded to six equivalent F1- atoms to form RuF6 octahedra that share corners with six equivalent LiF6 octahedra and faces with eight equivalent NaF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ru–F bond lengths are 2.01 Å. F1- is bonded in a distorted linear geometry to four equivalent Na1+, one Li1+, and one Ru3+ atom.
DOI: 10.17188/1747409
title: Materials Data on MgGa by Materials Project

description: MgGa crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to three equivalent Mg and three equivalent Ga atoms to form distorted MgMg3Ga3 cuboctahedra that share corners with six equivalent GaMg3Ga3 cuboctahedra, corners with twelve MgMg9Ga3 cuboctahedra, edges with twelve MgMg3Ga3 cuboctahedra, a faceface with one MgMg6Ga6 cuboctahedra, and a faceface with one GaMg3Ga3 cuboctahedra. All Mg–Mg bond lengths are 3.21 Å. All Mg–Ga bond lengths are 3.00 Å. In the second Mg site, Mg is bonded to nine Mg and three equivalent Ga atoms to form distorted MgMg9Ga3 cuboctahedra that share corners with twelve MgMg3Ga3 cuboctahedra, corners with eighteen GaMg6 cuboctahedra, edges with six equivalent GaMg3Ga3 cuboctahedra, edges with twelve MgMg3Ga3 cuboctahedra, faces with two GaMg6 cuboctahedra, and faces with six equivalent MgMg9Ga3 cuboctahedra. All Mg–Mg bond lengths are 3.06 Å. All Mg–Ga bond lengths are 3.02 Å. In the third Mg site, Mg is bonded to six equivalent Mg and six Ga atoms to form distorted MgMg6Ga6 cuboctahedra that share corners with twelve MgMg3Ga3 cuboctahedra, corners with twelve GaMg6 cuboctahedra, edges with six equivalent MgMg6Ga6 cuboctahedra, edges with twelve GaMg6 cuboctahedra, faces with seven MgMg3Ga3 cuboctahedra, and faces with seven GaMg3Ga3 cuboctahedra. All Mg–Mg bond lengths are 3.06 Å. There are three shorter (3.03 Å) and three longer (3.10 Å) Mg–Ga bond lengths. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded to six Mg atoms to form distorted GaMg6 cuboctahedra that share corners with six equivalent GaMg3Ga9 cuboctahedra, corners with twelve MgMg9Ga3 cuboctahedra, edges with six equivalent MgMg6Ga6 cuboctahedra, edges with six equivalent GaMg6 cuboctahedra, a faceface with one MgMg9Ga3 cuboctahedra, and a faceface with one GaMg3Ga9 cuboctahedra. In the second Ga site, Ga is bonded to three equivalent Mg and three equivalent Ga atoms to form distorted GaMg3Ga3 cuboctahedra that share corners with six equivalent GaMg3Ga9 cuboctahedra, corners with eighteen MgMg3Ga3 cuboctahedra, edges with six equivalent MgMg9Ga3 cuboctahedra, edges with twelve GaMg3Ga3 cuboctahedra, and faces with two MgMg3Ga3 cuboctahedra. All Ga–Ga bond lengths are 3.02 Å. In the third Ga site, Ga is bonded to three equivalent Mg and nine Ga atoms to form distorted GaMg3Ga9 cuboctahedra that share corners with six equivalent MgMg9Ga3 cuboctahedra, corners with eighteen GaMg6 cuboctahedra, edges with six equivalent MgMg6Ga6 cuboctahedra, edges with twelve GaMg3Ga3 cuboctahedra, faces with seven MgMg9Ga3 cuboctahedra, and faces with seven GaMg6 cuboctahedra. All Ga–Ga bond lengths are 3.06 Å.
DOI: 10.17188/1747410
title: Materials Data on MgSn2 by Materials Project

description: MgSn2 is Molybdenite structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is two-dimensional and consists of two MgSn2 sheets oriented in the (0, 0, 1) direction. Mg is bonded in a 12-coordinate geometry to six equivalent Sn atoms. All Mg–Sn bond lengths are 3.14 Å. Sn is bonded in a 12-coordinate geometry to three equivalent Mg atoms.
DOI: 10.17188/1747412
title: Materials Data on Ca8Mn6Al2O21 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: 10.17188/1747413
title: Materials Data on Cs3H(SeO4)2 by Materials Project

description: Cs3H(SeO4)2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 3.09–3.27 Å. In the second Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 3.27–3.53 Å. In the third Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 3.20–3.48 Å. H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.06 Å) and one longer (1.52 Å) H–O bond length. There are two inequivalent Se6+ sites. In the first Se6+ site, Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.67–1.71 Å. In the second Se6+ site, Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.65–1.78 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four Cs1+ and one Se6+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Cs1+, one H1+, and one Se6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four Cs1+ and one Se6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to four Cs1+ and one Se6+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Cs1+, one H1+, and one Se6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to four Cs1+ and one Se6+ atom.
DOI: 10.17188/1747414
title: Materials Data on Te5PbO11 by Materials Project

description: PbTe5O11 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.51–3.14 Å. There are five inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.91–2.16 Å. In the second Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.87–2.49 Å. In the third Te4+ site, Te4+ is bonded in a 5-coordinate geometry to three O2- atoms. There is two shorter (1.95 Å) and one longer (1.99 Å) Te–O bond length. In the fourth Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.89–2.19 Å. In the fifth Te4+ site, Te4+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Te–O bond distances ranging from 1.88–2.79 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two Te4+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Pb2+ and one Te4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Te4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Te4+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two Te4+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Pb2+ and one Te4+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Te4+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two Te4+ atoms. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Pb2+ and one Te4+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Pb2+ and three Te4+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Pb2+ and two Te4+ atoms.
DOI: 10.17188/1747415
title: Materials Data on Sr2CeMn3O9 by Materials Project

description: Sr2CeMn3O9 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.44–2.99 Å. In the second Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–3.13 Å. Ce3+ is bonded in a 10-coordinate geometry to five O2- atoms. There are a spread of Ce–O bond distances ranging from 2.31–2.44 Å. There are four inequivalent Mn+3.67+ sites. In the first Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 14–35°. There are a spread of Mn–O bond distances ranging from 1.94–2.00 Å. In the second Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 18–22°. There are two shorter (1.98 Å) and four longer (2.04 Å) Mn–O bond lengths. In the third Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 14–35°. There are four shorter (2.01 Å) and two longer (2.07 Å) Mn–O bond lengths. In the fourth Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 18–22°. There is four shorter (1.96 Å) and two longer (2.01 Å) Mn–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one Ce3+, and two Mn+3.67+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Sr2+ and two Mn+3.67+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sr2+ and two Mn+3.67+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent Sr2+ and two Mn+3.67+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+, one Ce3+, and two Mn+3.67+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent Sr2+, one Ce3+, and two Mn+3.67+ atoms.
DOI: 10.17188/1747416
title: Materials Data on LiFe(PO3)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: 10.17188/1747417
title: Materials Data on Li3VB4O9 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: 10.17188/1747419
title: Materials Data on NbTlTeO6 by Materials Project

description: Tl(NbTe)O6 crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra and corners with four equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 38–44°. There are a spread of Nb–O bond distances ranging from 1.85–2.18 Å. Tl1+ is bonded in a 4-coordinate geometry to three O2- atoms. There are two shorter (2.91 Å) and one longer (2.99 Å) Tl–O bond lengths. Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent TeO6 octahedra and corners with four equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 38–45°. There are a spread of Te–O bond distances ranging from 1.92–1.98 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Tl1+ and two equivalent Te6+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one Te6+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Nb5+, one Tl1+, and one Te6+ atom.
DOI: 10.17188/1747420
title: Materials Data on AlCo3Se2ClO8 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: 10.17188/1747421
title: Materials Data on CoPO4 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: 10.17188/1747422
title: Materials Data on Ca2Ta2WO8 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: 10.17188/1747423
title: Materials Data on EuNiO3 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: 10.17188/1747424
title: Materials Data on Mn3P3PbO12 by Materials Project

description: Mn3PbP3O12 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are two inequivalent Mn+2.33+ sites. In the first Mn+2.33+ site, Mn+2.33+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four PO4 tetrahedra, an edgeedge with one MnO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. There are two shorter (2.16 Å) and four longer (2.22 Å) Mn–O bond lengths. In the second Mn+2.33+ site, Mn+2.33+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent MnO6 octahedra and corners with six PO4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. There are four shorter (1.98 Å) and two longer (2.28 Å) Mn–O bond lengths. Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.66–2.83 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 41–58°. There is two shorter (1.54 Å) and two longer (1.57 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO6 octahedra and an edgeedge with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 46–47°. There is two shorter (1.53 Å) and two longer (1.60 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mn+2.33+, one Pb2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Mn+2.33+, one Pb2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+2.33+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Mn+2.33+, one Pb2+, and one P5+ atom.
DOI: 10.17188/1747425
title: Materials Data on Li2FeP2O7 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: 10.17188/1747426
title: Materials Data on LiMnPCO7 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: 10.17188/1747428
title: Materials Data on Nb3In by Materials Project

description: Nb3In crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Nb sites. In the first Nb site, Nb is bonded in a 8-coordinate geometry to six Nb and two equivalent In atoms. There are two shorter (2.87 Å) and four longer (2.92 Å) Nb–Nb bond lengths. Both Nb–In bond lengths are 3.00 Å. In the second Nb site, Nb is bonded in a distorted body-centered cubic geometry to eight Nb atoms. All Nb–Nb bond lengths are 2.92 Å. In is bonded in a 8-coordinate geometry to four equivalent Nb and four equivalent In atoms. All In–In bond lengths are 2.92 Å.
DOI: 10.17188/1747429
title: Materials Data on Na3SmV2O8 by Materials Project

description: Na3SmV2O8 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted single-bond geometry to seven O2- atoms. There are one shorter (2.18 Å) and six longer (3.00 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. All Na–O bond lengths are 2.89 Å. Sm3+ is bonded to six equivalent O2- atoms to form SmO6 octahedra that share corners with six equivalent VO4 tetrahedra. All Sm–O bond lengths are 2.30 Å. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three equivalent SmO6 octahedra. The corner-sharing octahedral tilt angles are 17°. There is one shorter (1.68 Å) and three longer (1.76 Å) V–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Na1+ and one V5+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one Sm3+, and one V5+ atom.
DOI: 10.17188/1747430
title: Materials Data on Ru3Rh by Materials Project

description: Ru3Rh is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ru is bonded to eight equivalent Ru and four equivalent Rh atoms to form RuRu8Rh4 cuboctahedra that share corners with four equivalent RhRu12 cuboctahedra, corners with fourteen equivalent RuRu8Rh4 cuboctahedra, edges with six equivalent RhRu12 cuboctahedra, edges with twelve equivalent RuRu8Rh4 cuboctahedra, faces with four equivalent RhRu12 cuboctahedra, and faces with sixteen equivalent RuRu8Rh4 cuboctahedra. There are a spread of Ru–Ru bond distances ranging from 2.68–2.74 Å. There are two shorter (2.68 Å) and two longer (2.74 Å) Ru–Rh bond lengths. Rh is bonded to twelve equivalent Ru atoms to form RhRu12 cuboctahedra that share corners with six equivalent RhRu12 cuboctahedra, corners with twelve equivalent RuRu8Rh4 cuboctahedra, edges with eighteen equivalent RuRu8Rh4 cuboctahedra, faces with eight equivalent RhRu12 cuboctahedra, and faces with twelve equivalent RuRu8Rh4 cuboctahedra.