cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1314505
title: Materials Data on Ru3Cl by Materials Project

description: Ru3Cl is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ru sites. In the first Ru site, Ru is bonded to four equivalent Ru and four equivalent Cl atoms to form distorted RuRu4Cl4 tetrahedra that share corners with eight equivalent RuRu8Cl4 cuboctahedra, corners with eight equivalent ClRu12 cuboctahedra, corners with eight equivalent RuRu4Cl4 tetrahedra, edges with four equivalent RuRu8Cl4 cuboctahedra, edges with four equivalent ClRu12 cuboctahedra, edges with twelve equivalent RuRu4Cl4 tetrahedra, and faces with six equivalent RuRu4Cl4 tetrahedra. All Ru–Ru bond lengths are 2.68 Å. All Ru–Cl bond lengths are 2.68 Å. In the second Ru site, Ru is bonded to eight equivalent Ru and four equivalent Cl atoms to form RuRu8Cl4 cuboctahedra that share corners with four equivalent RuRu8Cl4 cuboctahedra, corners with eight equivalent ClRu12 cuboctahedra, corners with sixteen equivalent RuRu4Cl4 tetrahedra, edges with eight equivalent RuRu8Cl4 cuboctahedra, edges with eight equivalent RuRu4Cl4 tetrahedra, faces with four equivalent RuRu8Cl4 cuboctahedra, and faces with six equivalent ClRu12 cuboctahedra. All Ru–Cl bond lengths are 2.97 Å. Cl is bonded to twelve Ru atoms to form distorted ClRu12 cuboctahedra that share corners with four equivalent ClRu12 cuboctahedra, corners with eight equivalent RuRu8Cl4 cuboctahedra, corners with sixteen equivalent RuRu4Cl4 tetrahedra, edges with eight equivalent ClRu12 cuboctahedra, edges with eight equivalent RuRu4Cl4 tetrahedra, faces with four equivalent ClRu12 cuboctahedra, and faces with six equivalent RuRu8Cl4 cuboctahedra.
DOI: 10.17188/1314506
title: Materials Data on ReTe by Materials Project

description: ReTe crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Re is bonded in a 4-coordinate geometry to four equivalent Te atoms. There are three shorter (2.61 Å) and one longer (2.65 Å) Re–Te bond lengths. Te is bonded in a 4-coordinate geometry to four equivalent Re atoms.
DOI: 10.17188/1314507
title: Materials Data on ReBr by Materials Project

description: ReBr crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Re is bonded in a 1-coordinate geometry to four equivalent Br atoms. There are one shorter (2.43 Å) and three longer (2.63 Å) Re–Br bond lengths. Br is bonded in a 1-coordinate geometry to four equivalent Re atoms.
DOI: 10.17188/1314508
title: Materials Data on K4Hf5O12 by Materials Project

description: K4Hf5O12 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are three shorter (2.69 Å) and six longer (2.97 Å) K–O bond lengths. In the second K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with six equivalent KO12 cuboctahedra, faces with three equivalent KO12 cuboctahedra, and faces with seven HfO6 octahedra. There are a spread of K–O bond distances ranging from 2.91–3.27 Å. There are three inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are three shorter (2.05 Å) and three longer (2.20 Å) Hf–O bond lengths. In the second Hf4+ site, Hf4+ is bonded to six equivalent O2- atoms to form HfO6 octahedra that share corners with six equivalent HfO6 octahedra and faces with six equivalent KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 7°. All Hf–O bond lengths are 2.09 Å. In the third Hf4+ site, Hf4+ is bonded to six O2- atoms to form distorted HfO6 octahedra that share corners with three equivalent HfO6 octahedra and faces with four equivalent KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 7°. There are three shorter (1.97 Å) and three longer (2.31 Å) Hf–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four K1+ and two Hf4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three K1+ and three Hf4+ atoms.
DOI: 10.17188/1314509
title: Materials Data on ReTc3 by Materials Project

description: ReTc3 is Magnesium-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Re7+ is bonded to twelve equivalent Tc+2.33- atoms to form ReTc12 cuboctahedra that share corners with six equivalent ReTc12 cuboctahedra, corners with twelve equivalent TcRe4Tc8 cuboctahedra, edges with eighteen equivalent TcRe4Tc8 cuboctahedra, faces with eight equivalent ReTc12 cuboctahedra, and faces with twelve equivalent TcRe4Tc8 cuboctahedra. There are six shorter (2.73 Å) and six longer (2.76 Å) Re–Tc bond lengths. Tc+2.33- is bonded to four equivalent Re7+ and eight equivalent Tc+2.33- atoms to form TcRe4Tc8 cuboctahedra that share corners with four equivalent ReTc12 cuboctahedra, corners with fourteen equivalent TcRe4Tc8 cuboctahedra, edges with six equivalent ReTc12 cuboctahedra, edges with twelve equivalent TcRe4Tc8 cuboctahedra, faces with four equivalent ReTc12 cuboctahedra, and faces with sixteen equivalent TcRe4Tc8 cuboctahedra. There are a spread of Tc–Tc bond distances ranging from 2.74–2.78 Å.
DOI: 10.17188/1314510
title: Materials Data on Ba3NaRuO6 by Materials Project

description: NaBa3RuO6 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Na–O bond lengths are 2.45 Å. Ba2+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–2.92 Å. Ru5+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Ru–O bond lengths are 2.02 Å. O2- is bonded to one Na1+, four equivalent Ba2+, and one Ru5+ atom to form a mixture of distorted face, edge, and corner-sharing OBa4NaRu octahedra. The corner-sharing octahedra tilt angles range from 0–60°.
DOI: 10.17188/1314511
title: Materials Data on ReTeO3 by Materials Project

description: ReTeO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Re7+ is bonded to six equivalent O2- atoms to form ReO6 octahedra that share corners with six equivalent ReO6 octahedra and faces with eight equivalent TeO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Re–O bond lengths are 2.00 Å. Te1- is bonded to twelve equivalent O2- atoms to form TeO12 cuboctahedra that share corners with twelve equivalent TeO12 cuboctahedra, faces with six equivalent TeO12 cuboctahedra, and faces with eight equivalent ReO6 octahedra. All Te–O bond lengths are 2.83 Å. O2- is bonded in a distorted linear geometry to two equivalent Re7+ and four equivalent Te1- atoms.
DOI: 10.17188/1314512
title: Materials Data on ReSbO3 by Materials Project

description: ReSbO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Re3+ is bonded to six equivalent O2- atoms to form ReO6 octahedra that share corners with six equivalent ReO6 octahedra and faces with eight equivalent SbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Re–O bond lengths are 2.00 Å. Sb3+ is bonded to twelve equivalent O2- atoms to form SbO12 cuboctahedra that share corners with twelve equivalent SbO12 cuboctahedra, faces with six equivalent SbO12 cuboctahedra, and faces with eight equivalent ReO6 octahedra. All Sb–O bond lengths are 2.82 Å. O2- is bonded in a linear geometry to two equivalent Re3+ and four equivalent Sb3+ atoms.
DOI: 10.17188/1314513
title: Materials Data on NdErMg2 by Materials Project

description: Mg2ErNd is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg is bonded in a body-centered cubic geometry to four equivalent Er and four equivalent Nd atoms. All Mg–Er bond lengths are 3.31 Å. All Mg–Nd bond lengths are 3.31 Å. Er is bonded in a distorted body-centered cubic geometry to eight equivalent Mg atoms. Nd is bonded in a body-centered cubic geometry to eight equivalent Mg atoms.
DOI: 10.17188/1314514
title: Materials Data on NdErTl2 by Materials Project

description: ErNdTl2 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 3.33 Å. Nd is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All Nd–Tl bond lengths are 3.33 Å. Tl is bonded in a body-centered cubic geometry to four equivalent Er and four equivalent Nd atoms.
DOI: 10.17188/1314550
title: Materials Data on ReAg3 by Materials Project

description: ReAg3 is Magnesium-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Re is bonded to twelve equivalent Ag atoms to form ReAg12 cuboctahedra that share corners with six equivalent ReAg12 cuboctahedra, corners with twelve equivalent AgRe4Ag8 cuboctahedra, edges with eighteen equivalent AgRe4Ag8 cuboctahedra, faces with eight equivalent ReAg12 cuboctahedra, and faces with twelve equivalent AgRe4Ag8 cuboctahedra. There are six shorter (2.84 Å) and six longer (2.92 Å) Re–Ag bond lengths. Ag is bonded to four equivalent Re and eight equivalent Ag atoms to form AgRe4Ag8 cuboctahedra that share corners with four equivalent ReAg12 cuboctahedra, corners with fourteen equivalent AgRe4Ag8 cuboctahedra, edges with six equivalent ReAg12 cuboctahedra, edges with twelve equivalent AgRe4Ag8 cuboctahedra, faces with four equivalent ReAg12 cuboctahedra, and faces with sixteen equivalent AgRe4Ag8 cuboctahedra. There are six shorter (2.87 Å) and two longer (2.96 Å) Ag–Ag bond lengths.
DOI: 10.17188/1314552
title: Materials Data on NdSmZn2 by Materials Project

description: SmNdZn2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sm is bonded in a body-centered cubic geometry to eight equivalent Zn atoms. All Sm–Zn bond lengths are 3.18 Å. Nd is bonded in a body-centered cubic geometry to eight equivalent Zn atoms. All Nd–Zn bond lengths are 3.18 Å. Zn is bonded in a body-centered cubic geometry to four equivalent Sm and four equivalent Nd atoms.
DOI: 10.17188/1314553
title: Materials Data on ReSn3 by Materials Project

description: ReSn3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Re is bonded in a body-centered cubic geometry to fourteen Sn atoms. There are eight shorter (3.05 Å) and six longer (3.52 Å) Re–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a body-centered cubic geometry to four equivalent Re and four equivalent Sn atoms. All Sn–Sn bond lengths are 3.05 Å. In the second Sn site, Sn is bonded in a distorted body-centered cubic geometry to six equivalent Re and eight equivalent Sn atoms.
DOI: 10.17188/1314554
title: Materials Data on Na by Materials Project

description: Na is Copper structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Na is bonded to twelve equivalent Na atoms to form a mixture of edge, face, and corner-sharing NaNa12 cuboctahedra. All Na–Na bond lengths are 3.71 Å.
DOI: 10.17188/1314557
title: Materials Data on ReP3 by Materials Project

description: ReP3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Re7+ is bonded in a distorted body-centered cubic geometry to fourteen P+2.33- atoms. There are eight shorter (2.60 Å) and six longer (3.01 Å) Re–P bond lengths. There are two inequivalent P+2.33- sites. In the first P+2.33- site, P+2.33- is bonded in a body-centered cubic geometry to four equivalent Re7+ and four equivalent P+2.33- atoms. All P–P bond lengths are 2.60 Å. In the second P+2.33- site, P+2.33- is bonded in a 8-coordinate geometry to six equivalent Re7+ and eight equivalent P+2.33- atoms.
DOI: 10.17188/1314558
title: Materials Data on Re3Bi by Materials Project

description: Re3Bi crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Re is bonded in a 10-coordinate geometry to six equivalent Re and four equivalent Bi atoms. There are a spread of Re–Re bond distances ranging from 2.64–2.66 Å. There are two shorter (3.09 Å) and two longer (3.27 Å) Re–Bi bond lengths. Bi is bonded in a 12-coordinate geometry to twelve equivalent Re atoms.
DOI: 10.17188/1314560
title: Materials Data on Mn3Be by Materials Project

description: BeMn3 is alpha Samarium-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Be is bonded to twelve equivalent Mn atoms to form BeMn12 cuboctahedra that share corners with six equivalent BeMn12 cuboctahedra, corners with twelve equivalent MnMn8Be4 cuboctahedra, edges with eighteen equivalent MnMn8Be4 cuboctahedra, faces with eight equivalent BeMn12 cuboctahedra, and faces with twelve equivalent MnMn8Be4 cuboctahedra. There are six shorter (2.40 Å) and six longer (2.42 Å) Be–Mn bond lengths. Mn is bonded to four equivalent Be and eight equivalent Mn atoms to form MnMn8Be4 cuboctahedra that share corners with four equivalent BeMn12 cuboctahedra, corners with fourteen equivalent MnMn8Be4 cuboctahedra, edges with six equivalent BeMn12 cuboctahedra, edges with twelve equivalent MnMn8Be4 cuboctahedra, faces with four equivalent BeMn12 cuboctahedra, and faces with sixteen equivalent MnMn8Be4 cuboctahedra. There are two shorter (2.32 Å) and six longer (2.47 Å) Mn–Mn bond lengths.
DOI: 10.17188/1314563
title: Materials Data on Rb3Si by Materials Project

description: Rb3Si crystallizes in the hexagonal P6_3/mmc space group. The structure is one-dimensional and consists of two Rb3Si ribbons oriented in the (0, 0, 1) direction. Rb is bonded in a distorted water-like geometry to two equivalent Si atoms. Both Rb–Si bond lengths are 3.79 Å. Si is bonded in a 6-coordinate geometry to six equivalent Rb atoms.
DOI: 10.17188/1314565
title: Materials Data on ReBiO3 by Materials Project

description: ReBiO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Re3+ is bonded to six equivalent O2- atoms to form ReO6 octahedra that share corners with six equivalent ReO6 octahedra and faces with eight equivalent BiO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Re–O bond lengths are 2.01 Å. Bi3+ is bonded to twelve equivalent O2- atoms to form BiO12 cuboctahedra that share corners with twelve equivalent BiO12 cuboctahedra, faces with six equivalent BiO12 cuboctahedra, and faces with eight equivalent ReO6 octahedra. All Bi–O bond lengths are 2.85 Å. O2- is bonded in a distorted linear geometry to two equivalent Re3+ and four equivalent Bi3+ atoms.
DOI: 10.17188/1314567
title: Materials Data on ReAu3 by Materials Project

description: ReAu3 is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Re3+ is bonded to twelve Au1- atoms to form ReAu12 cuboctahedra that share corners with four equivalent ReAu12 cuboctahedra, corners with twenty-four AuRe4Au4 cuboctahedra, edges with eight equivalent ReAu12 cuboctahedra, edges with eight equivalent AuRe4Au4 cuboctahedra, faces with four equivalent ReAu12 cuboctahedra, and faces with six equivalent AuRe4Au8 cuboctahedra. There are eight shorter (2.86 Å) and four longer (2.98 Å) Re–Au bond lengths. There are two inequivalent Au1- sites. In the first Au1- site, Au1- is bonded to four equivalent Re3+ and four equivalent Au1- atoms to form distorted AuRe4Au4 cuboctahedra that share corners with eight equivalent ReAu12 cuboctahedra, corners with sixteen AuRe4Au4 cuboctahedra, edges with four equivalent ReAu12 cuboctahedra, edges with sixteen AuRe4Au4 cuboctahedra, and faces with six equivalent AuRe4Au4 cuboctahedra. All Au–Au bond lengths are 2.86 Å. In the second Au1- site, Au1- is bonded to four equivalent Re3+ and eight equivalent Au1- atoms to form AuRe4Au8 cuboctahedra that share corners with eight equivalent ReAu12 cuboctahedra, corners with twenty AuRe4Au4 cuboctahedra, edges with sixteen AuRe4Au4 cuboctahedra, faces with four equivalent AuRe4Au8 cuboctahedra, and faces with six equivalent ReAu12 cuboctahedra.
DOI: 10.17188/1314570
title: Materials Data on Rb2MgH4 by Materials Project

description: Rb2MgH4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent H1- atoms. All Rb–H bond lengths are 2.88 Å. In the second Rb1+ site, Rb1+ is bonded to six H1- atoms to form distorted RbH6 pentagonal pyramids that share corners with four equivalent MgH4 tetrahedra, edges with two equivalent RbH6 pentagonal pyramids, and an edgeedge with one MgH4 tetrahedra. There are a spread of Rb–H bond distances ranging from 2.77–3.07 Å. Mg2+ is bonded to four H1- atoms to form MgH4 tetrahedra that share corners with four equivalent RbH6 pentagonal pyramids and an edgeedge with one RbH6 pentagonal pyramid. There is two shorter (1.84 Å) and two longer (1.89 Å) Mg–H bond length. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded in a 4-coordinate geometry to three Rb1+ and one Mg2+ atom. In the second H1- site, H1- is bonded in a 1-coordinate geometry to two equivalent Rb1+ and one Mg2+ atom.
DOI: 10.17188/1314573
title: Materials Data on Re3Mo by Materials Project

description: MoRe3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mo is bonded to twelve equivalent Re atoms to form MoRe12 cuboctahedra that share corners with six equivalent MoRe12 cuboctahedra, corners with twelve equivalent ReRe8Mo4 cuboctahedra, edges with eighteen equivalent ReRe8Mo4 cuboctahedra, faces with eight equivalent MoRe12 cuboctahedra, and faces with twelve equivalent ReRe8Mo4 cuboctahedra. All Mo–Re bond lengths are 2.79 Å. Re is bonded to four equivalent Mo and eight equivalent Re atoms to form ReRe8Mo4 cuboctahedra that share corners with four equivalent MoRe12 cuboctahedra, corners with fourteen equivalent ReRe8Mo4 cuboctahedra, edges with six equivalent MoRe12 cuboctahedra, edges with twelve equivalent ReRe8Mo4 cuboctahedra, faces with four equivalent MoRe12 cuboctahedra, and faces with sixteen equivalent ReRe8Mo4 cuboctahedra. There are a spread of Re–Re bond distances ranging from 2.78–2.81 Å.
DOI: 10.17188/1314576
title: Materials Data on Rb4NO by Materials Project

description: Rb4NO is Fluorite-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Rb1+ is bonded to two equivalent N2- and two equivalent O2- atoms to form a mixture of corner and edge-sharing RbN2O2 tetrahedra. Both Rb–N bond lengths are 3.06 Å. Both Rb–O bond lengths are 3.02 Å. N2- is bonded in a body-centered cubic geometry to eight equivalent Rb1+ atoms. O2- is bonded in a body-centered cubic geometry to eight equivalent Rb1+ atoms.
DOI: 10.17188/1314577
title: Materials Data on Ba3NaIrO6 by Materials Project

description: NaBa3IrO6 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Na–O bond lengths are 2.45 Å. Ba2+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–2.92 Å. Ir5+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Ir–O bond lengths are 2.03 Å. O2- is bonded to one Na1+, four equivalent Ba2+, and one Ir5+ atom to form a mixture of distorted corner, edge, and face-sharing OBa4NaIr octahedra. The corner-sharing octahedra tilt angles range from 0–60°.
DOI: 10.17188/1314579
title: Materials Data on HgF2 by Materials Project

description: HgF2 is Hydrophilite structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Hg2+ is bonded to six equivalent F1- atoms to form a mixture of corner and edge-sharing HgF6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are two shorter (2.27 Å) and four longer (2.39 Å) Hg–F bond lengths. F1- is bonded in a trigonal planar geometry to three equivalent Hg2+ atoms.
DOI: 10.17188/1314582
title: Materials Data on ReH6CN3O4 by Materials Project

description: ReO4CN3H6 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two guanidinium molecules and two rhenium;tetrahydrate molecules.
DOI: 10.17188/1314584
title: Materials Data on RePb3 by Materials Project

description: RePb3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Re is bonded in a body-centered cubic geometry to fourteen Pb atoms. There are eight shorter (3.19 Å) and six longer (3.68 Å) Re–Pb bond lengths. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded in a distorted body-centered cubic geometry to four equivalent Re and four equivalent Pb atoms. All Pb–Pb bond lengths are 3.19 Å. In the second Pb site, Pb is bonded in a distorted body-centered cubic geometry to six equivalent Re and eight equivalent Pb atoms.
DOI: 10.17188/1314586
title: Materials Data on NdP3 by Materials Project

description: NdP3 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Nd3+ is bonded to twelve P1- atoms to form a mixture of face, edge, and corner-sharing NdP12 cuboctahedra. There are four shorter (2.83 Å) and eight longer (3.13 Å) Nd–P bond lengths. There are two inequivalent P1- sites. In the first P1- site, P1- is bonded in a 8-coordinate geometry to four equivalent Nd3+ and four equivalent P1- atoms. All P–P bond lengths are 2.83 Å. In the second P1- site, P1- is bonded in a square co-planar geometry to four equivalent Nd3+ atoms.
DOI: 10.17188/1314588
title: Materials Data on Pt3Rh by Materials Project

description: Pt3Rh is Copper-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Rh is bonded to twelve Pt atoms to form RhPt12 cuboctahedra that share corners with four equivalent RhPt12 cuboctahedra, corners with eight equivalent PtPt8Rh4 cuboctahedra, edges with eight equivalent RhPt12 cuboctahedra, edges with sixteen equivalent PtPt8Rh4 cuboctahedra, faces with four equivalent RhPt12 cuboctahedra, and faces with fourteen PtPt8Rh4 cuboctahedra. All Rh–Pt bond lengths are 2.79 Å. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded to four equivalent Rh and eight Pt atoms to form PtPt8Rh4 cuboctahedra that share corners with twelve equivalent PtPt8Rh4 cuboctahedra, edges with eight equivalent RhPt12 cuboctahedra, edges with sixteen PtPt8Rh4 cuboctahedra, faces with four equivalent RhPt12 cuboctahedra, and faces with fourteen PtPt8Rh4 cuboctahedra. All Pt–Pt bond lengths are 2.79 Å. In the second Pt site, Pt is bonded to four equivalent Rh and eight equivalent Pt atoms to form PtPt8Rh4 cuboctahedra that share corners with four equivalent PtPt8Rh4 cuboctahedra, corners with eight equivalent RhPt12 cuboctahedra, edges with twenty-four PtPt8Rh4 cuboctahedra, faces with six equivalent RhPt12 cuboctahedra, and faces with twelve PtPt8Rh4 cuboctahedra.