cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1314685
title: Materials Data on Rb3Hf by Materials Project

description: Rb3Hf is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded to eight Rb and four equivalent Hf atoms to form distorted RbRb8Hf4 cuboctahedra that share corners with twelve equivalent RbRb8Hf4 cuboctahedra, edges with eight equivalent HfRb12 cuboctahedra, edges with sixteen RbRb8Hf4 cuboctahedra, faces with four equivalent HfRb12 cuboctahedra, and faces with fourteen RbRb8Hf4 cuboctahedra. There are four shorter (4.35 Å) and four longer (4.39 Å) Rb–Rb bond lengths. All Rb–Hf bond lengths are 4.35 Å. In the second Rb site, Rb is bonded to eight equivalent Rb and four equivalent Hf atoms to form RbRb8Hf4 cuboctahedra that share corners with four equivalent RbRb8Hf4 cuboctahedra, corners with eight equivalent HfRb12 cuboctahedra, edges with twenty-four RbRb8Hf4 cuboctahedra, faces with six equivalent HfRb12 cuboctahedra, and faces with twelve RbRb8Hf4 cuboctahedra. All Rb–Hf bond lengths are 4.39 Å. Hf is bonded to twelve Rb atoms to form HfRb12 cuboctahedra that share corners with four equivalent HfRb12 cuboctahedra, corners with eight equivalent RbRb8Hf4 cuboctahedra, edges with eight equivalent HfRb12 cuboctahedra, edges with sixteen equivalent RbRb8Hf4 cuboctahedra, faces with four equivalent HfRb12 cuboctahedra, and faces with fourteen RbRb8Hf4 cuboctahedra.
DOI: 10.17188/1314686
title: Materials Data on HfZrZn2 by Materials Project

description: HfZrZn2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Hf is bonded in a body-centered cubic geometry to eight equivalent Zn atoms. All Hf–Zn bond lengths are 2.88 Å. Zr is bonded in a body-centered cubic geometry to eight equivalent Zn atoms. All Zr–Zn bond lengths are 2.88 Å. Zn is bonded in a body-centered cubic geometry to four equivalent Hf and four equivalent Zr atoms.
DOI: 10.17188/1314687
title: Materials Data on RbMg by Materials Project

description: MgRb crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded in a 12-coordinate geometry to four Mg atoms. There are two shorter (4.03 Å) and two longer (4.25 Å) Rb–Mg bond lengths. In the second Rb site, Rb is bonded in a 6-coordinate geometry to six Mg atoms. There are a spread of Rb–Mg bond distances ranging from 4.01–4.06 Å. There are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 8-coordinate geometry to five Rb and three Mg atoms. There are one shorter (3.03 Å) and two longer (3.14 Å) Mg–Mg bond lengths. In the second Mg site, Mg is bonded in a 10-coordinate geometry to six Rb and four equivalent Mg atoms.
DOI: 10.17188/1314688
title: Materials Data on Rb3Mg by Materials Project

description: Rb3Mg crystallizes in the orthorhombic Imm2 space group. The structure is one-dimensional and consists of two Rb3Mg ribbons oriented in the (1, 0, 0) direction. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded in a 2-coordinate geometry to two equivalent Mg atoms. Both Rb–Mg bond lengths are 4.00 Å. In the second Rb site, Rb is bonded in a 2-coordinate geometry to two equivalent Mg atoms. Both Rb–Mg bond lengths are 4.18 Å. Mg is bonded in a 6-coordinate geometry to six Rb atoms.
DOI: 10.17188/1314689
title: Materials Data on Rb3In by Materials Project

description: Rb3In is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded in a 12-coordinate geometry to eight Rb and four equivalent In atoms. There are four shorter (4.32 Å) and four longer (4.47 Å) Rb–Rb bond lengths. All Rb–In bond lengths are 4.32 Å. In the second Rb site, Rb is bonded in a 12-coordinate geometry to eight equivalent Rb atoms. In is bonded in a distorted body-centered cubic geometry to eight equivalent Rb atoms.
DOI: 10.17188/1314690
title: Materials Data on Rb3Hg by Materials Project

description: (Rb)3Hg is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of four hydrargyrum molecules and one Rb framework. In the Rb framework, there are two inequivalent Rb sites. In the first Rb site, Rb is bonded in a 8-coordinate geometry to four equivalent Rb atoms. All Rb–Rb bond lengths are 4.35 Å. In the second Rb site, Rb is bonded in a body-centered cubic geometry to eight equivalent Rb atoms.
DOI: 10.17188/1314691
title: Materials Data on Rb3Ge by Materials Project

description: Rb3Ge is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded to four equivalent Rb and four equivalent Ge atoms to form a mixture of distorted edge, face, and corner-sharing RbRb4Ge4 tetrahedra. All Rb–Rb bond lengths are 3.95 Å. All Rb–Ge bond lengths are 3.95 Å. In the second Rb site, Rb is bonded in a body-centered cubic geometry to eight equivalent Rb atoms. Ge is bonded in a body-centered cubic geometry to eight equivalent Rb atoms.
DOI: 10.17188/1314692
title: Materials Data on SF6 by Materials Project

description: SF6 crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of six sulfur hexafluoride molecules.
DOI: 10.17188/1314693
title: Materials Data on SbPO5 by Materials Project

description: SbOPO4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra and corners with four equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Sb–O bond distances ranging from 1.94–2.04 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 37–49°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb5+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Sb5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb5+ and one P5+ atom.
DOI: 10.17188/1314694
title: Materials Data on Rb3Dy by Materials Project

description: Rb3Dy is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded in a distorted body-centered cubic geometry to four equivalent Rb and four equivalent Dy atoms. All Rb–Rb bond lengths are 4.41 Å. All Rb–Dy bond lengths are 4.41 Å. In the second Rb site, Rb is bonded in a body-centered cubic geometry to eight equivalent Rb atoms. Dy is bonded in a body-centered cubic geometry to eight equivalent Rb atoms.
DOI: 10.17188/1314695
title: Materials Data on Rb3Ga by Materials Project

description: (Rb)3Ga is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional and consists of two gallium molecules and one Rb framework. In the Rb framework, there are two inequivalent Rb sites. In the first Rb site, Rb is bonded in a 12-coordinate geometry to four equivalent Rb atoms. All Rb–Rb bond lengths are 4.21 Å. In the second Rb site, Rb is bonded in a distorted body-centered cubic geometry to eight equivalent Rb atoms.
DOI: 10.17188/1314696
title: Materials Data on Rb3Cd by Materials Project

description: (Rb)3Cd is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is zero-dimensional and consists of one cadmium molecule and three rubidium molecules.
DOI: 10.17188/1314697
title: Materials Data on Rb3Cd by Materials Project

description: Rb3Cd is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded in a 8-coordinate geometry to four equivalent Rb and four equivalent Cd atoms. All Rb–Rb bond lengths are 4.33 Å. All Rb–Cd bond lengths are 4.33 Å. In the second Rb site, Rb is bonded in a body-centered cubic geometry to eight equivalent Rb atoms. Cd is bonded in a body-centered cubic geometry to eight equivalent Rb atoms.
DOI: 10.17188/1314698
title: Materials Data on RbBeH3 by Materials Project

description: RbBeH3 is Calcite-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rb1+ is bonded to six H1- atoms to form corner-sharing RbH6 octahedra. The corner-sharing octahedra tilt angles range from 66–68°. There are a spread of Rb–H bond distances ranging from 2.81–2.86 Å. Be2+ is bonded in a trigonal planar geometry to three H1- atoms. All Be–H bond lengths are 1.40 Å. There are three inequivalent H1- sites. In the first H1- site, H1- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one Be2+ atom. In the second H1- site, H1- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one Be2+ atom. In the third H1- site, H1- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one Be2+ atom.
DOI: 10.17188/1314699
title: Materials Data on Rb3Ba by Materials Project

description: Rb3Ba is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded in a body-centered cubic geometry to four equivalent Rb and four equivalent Ba atoms. All Rb–Rb bond lengths are 4.78 Å. All Rb–Ba bond lengths are 4.78 Å. In the second Rb site, Rb is bonded in a body-centered cubic geometry to eight equivalent Rb atoms. Ba is bonded in a body-centered cubic geometry to eight equivalent Rb atoms.
DOI: 10.17188/1314700
title: Materials Data on Rb3Ca by Materials Project

description: Rb3Ca is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded to eight Rb and four equivalent Ca atoms to form distorted RbRb8Ca4 cuboctahedra that share corners with twelve equivalent RbRb8Ca4 cuboctahedra, edges with eight equivalent CaRb12 cuboctahedra, edges with sixteen RbRb8Ca4 cuboctahedra, faces with four equivalent CaRb12 cuboctahedra, and faces with fourteen RbRb8Ca4 cuboctahedra. There are four shorter (4.66 Å) and four longer (4.74 Å) Rb–Rb bond lengths. All Rb–Ca bond lengths are 4.74 Å. In the second Rb site, Rb is bonded to eight equivalent Rb and four equivalent Ca atoms to form RbRb8Ca4 cuboctahedra that share corners with four equivalent RbRb8Ca4 cuboctahedra, corners with eight equivalent CaRb12 cuboctahedra, edges with twenty-four RbRb8Ca4 cuboctahedra, faces with six equivalent CaRb12 cuboctahedra, and faces with twelve RbRb8Ca4 cuboctahedra. All Rb–Ca bond lengths are 4.66 Å. Ca is bonded to twelve Rb atoms to form distorted CaRb12 cuboctahedra that share corners with four equivalent CaRb12 cuboctahedra, corners with eight equivalent RbRb8Ca4 cuboctahedra, edges with eight equivalent CaRb12 cuboctahedra, edges with sixteen equivalent RbRb8Ca4 cuboctahedra, faces with four equivalent CaRb12 cuboctahedra, and faces with fourteen RbRb8Ca4 cuboctahedra.
DOI: 10.17188/1314701
title: Materials Data on Li(SiRh)2 by Materials Project

description: Li(RhSi)2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Li1+ is bonded in a square co-planar geometry to four equivalent Si4- atoms. All Li–Si bond lengths are 2.70 Å. Rh+3.50+ is bonded in a 6-coordinate geometry to six equivalent Si4- atoms. There are two shorter (2.46 Å) and four longer (2.50 Å) Rh–Si bond lengths. Si4- is bonded in a 8-coordinate geometry to two equivalent Li1+ and six equivalent Rh+3.50+ atoms.
DOI: 10.17188/1314702
title: Materials Data on Rb3Cr by Materials Project

description: (Rb)3Cr is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is zero-dimensional and consists of one chromium molecule and three rubidium molecules.
DOI: 10.17188/1314703
title: Materials Data on NdSmHg2 by Materials Project

description: SmNdHg2 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 Hg atoms. All Sm–Hg bond lengths are 3.31 Å. Nd is bonded in a body-centered cubic geometry to eight equivalent Hg atoms. All Nd–Hg bond lengths are 3.31 Å. Hg is bonded in a body-centered cubic geometry to four equivalent Sm and four equivalent Nd atoms.
DOI: 10.17188/1314704
title: Materials Data on Rb3Co by Materials Project

description: Rb3Co is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded to four equivalent Rb and four equivalent Co atoms to form a mixture of distorted edge, corner, and face-sharing RbRb4Co4 tetrahedra. All Rb–Rb bond lengths are 4.03 Å. All Rb–Co bond lengths are 4.03 Å. In the second Rb site, Rb is bonded in a body-centered cubic geometry to eight equivalent Rb atoms. Co is bonded in a body-centered cubic geometry to eight equivalent Rb atoms.
DOI: 10.17188/1314705
title: Materials Data on Rb3Ag by Materials Project

description: Rb3Ag is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Rb is bonded to eight equivalent Rb and four equivalent Ag atoms to form distorted RbRb8Ag4 cuboctahedra that share corners with twelve equivalent RbRb8Ag4 cuboctahedra, edges with eight equivalent AgRb12 cuboctahedra, edges with sixteen equivalent RbRb8Ag4 cuboctahedra, faces with four equivalent AgRb12 cuboctahedra, and faces with fourteen equivalent RbRb8Ag4 cuboctahedra. All Rb–Rb bond lengths are 4.34 Å. All Rb–Ag bond lengths are 4.34 Å. Ag is bonded to twelve equivalent Rb atoms to form AgRb12 cuboctahedra that share corners with twelve equivalent AgRb12 cuboctahedra, edges with twenty-four equivalent RbRb8Ag4 cuboctahedra, faces with six equivalent AgRb12 cuboctahedra, and faces with twelve equivalent RbRb8Ag4 cuboctahedra.
DOI: 10.17188/1314706
title: Materials Data on Rb3Al by Materials Project

description: Rb3Al is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded in a 8-coordinate geometry to four equivalent Rb and four equivalent Al atoms. All Rb–Rb bond lengths are 4.14 Å. All Rb–Al bond lengths are 4.14 Å. In the second Rb site, Rb is bonded in a body-centered cubic geometry to eight equivalent Rb atoms. Al is bonded in a body-centered cubic geometry to eight equivalent Rb atoms.
DOI: 10.17188/1314707
title: Materials Data on Rb3Ba by Materials Project

description: Rb3Ba is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded to eight Rb and four equivalent Ba atoms to form RbRb8Ba4 cuboctahedra that share corners with twelve equivalent RbRb8Ba4 cuboctahedra, edges with eight equivalent BaRb12 cuboctahedra, edges with sixteen RbRb8Ba4 cuboctahedra, faces with four equivalent BaRb12 cuboctahedra, and faces with fourteen RbRb8Ba4 cuboctahedra. There are four shorter (4.77 Å) and four longer (5.00 Å) Rb–Rb bond lengths. All Rb–Ba bond lengths are 5.00 Å. In the second Rb site, Rb is bonded to eight equivalent Rb and four equivalent Ba atoms to form distorted RbRb8Ba4 cuboctahedra that share corners with four equivalent RbRb8Ba4 cuboctahedra, corners with eight equivalent BaRb12 cuboctahedra, edges with twenty-four RbRb8Ba4 cuboctahedra, faces with six equivalent BaRb12 cuboctahedra, and faces with twelve RbRb8Ba4 cuboctahedra. All Rb–Ba bond lengths are 4.77 Å. Ba is bonded to twelve Rb atoms to form BaRb12 cuboctahedra that share corners with four equivalent BaRb12 cuboctahedra, corners with eight equivalent RbRb8Ba4 cuboctahedra, edges with eight equivalent BaRb12 cuboctahedra, edges with sixteen equivalent RbRb8Ba4 cuboctahedra, faces with four equivalent BaRb12 cuboctahedra, and faces with fourteen RbRb8Ba4 cuboctahedra.
DOI: 10.17188/1314708
title: Materials Data on Rb3Ac by Materials Project

description: Rb3Ac is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded to eight Rb and four equivalent Ac atoms to form RbRb8Ac4 cuboctahedra that share corners with twelve equivalent RbRb8Ac4 cuboctahedra, edges with eight equivalent RbRb8Ac4 cuboctahedra, edges with eight equivalent AcRb12 cuboctahedra, faces with four equivalent AcRb12 cuboctahedra, and faces with ten equivalent RbRb8Ac4 cuboctahedra. There are four shorter (4.48 Å) and four longer (4.77 Å) Rb–Rb bond lengths. All Rb–Ac bond lengths are 4.77 Å. In the second Rb site, Rb is bonded in a distorted square co-planar geometry to eight equivalent Rb and four equivalent Ac atoms. All Rb–Ac bond lengths are 4.48 Å. Ac is bonded to twelve Rb atoms to form AcRb12 cuboctahedra that share corners with four equivalent AcRb12 cuboctahedra, edges with eight equivalent AcRb12 cuboctahedra, edges with sixteen equivalent RbRb8Ac4 cuboctahedra, faces with four equivalent AcRb12 cuboctahedra, and faces with eight equivalent RbRb8Ac4 cuboctahedra.
DOI: 10.17188/1314709
title: Materials Data on Rb3Al by Materials Project

description: (Rb)3Al is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional and consists of two aluminum molecules and one Rb framework. In the Rb framework, there are two inequivalent Rb sites. In the first Rb site, Rb is bonded in a 12-coordinate geometry to four equivalent Rb atoms. All Rb–Rb bond lengths are 4.21 Å. In the second Rb site, Rb is bonded in a distorted body-centered cubic geometry to eight equivalent Rb atoms.
DOI: 10.17188/1314710
title: Materials Data on Rb3Dy by Materials Project

description: Rb3Dy is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Rb is bonded to eight equivalent Rb and four equivalent Dy atoms to form distorted RbRb8Dy4 cuboctahedra that share corners with twelve equivalent RbRb8Dy4 cuboctahedra, edges with eight equivalent DyRb12 cuboctahedra, edges with sixteen equivalent RbRb8Dy4 cuboctahedra, faces with four equivalent DyRb12 cuboctahedra, and faces with fourteen equivalent RbRb8Dy4 cuboctahedra. All Rb–Rb bond lengths are 4.52 Å. All Rb–Dy bond lengths are 4.52 Å. Dy is bonded to twelve equivalent Rb atoms to form DyRb12 cuboctahedra that share corners with twelve equivalent DyRb12 cuboctahedra, edges with twenty-four equivalent RbRb8Dy4 cuboctahedra, faces with six equivalent DyRb12 cuboctahedra, and faces with twelve equivalent RbRb8Dy4 cuboctahedra.
DOI: 10.17188/1314711
title: Materials Data on MnTl3 by Materials Project

description: MnTl3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mn is bonded to twelve equivalent Tl atoms to form MnTl12 cuboctahedra that share corners with six equivalent MnTl12 cuboctahedra, corners with twelve equivalent TlMn4Tl8 cuboctahedra, edges with eighteen equivalent TlMn4Tl8 cuboctahedra, faces with eight equivalent MnTl12 cuboctahedra, and faces with twelve equivalent TlMn4Tl8 cuboctahedra. There are six shorter (3.32 Å) and six longer (3.35 Å) Mn–Tl bond lengths. Tl is bonded to four equivalent Mn and eight equivalent Tl atoms to form TlMn4Tl8 cuboctahedra that share corners with four equivalent MnTl12 cuboctahedra, corners with fourteen equivalent TlMn4Tl8 cuboctahedra, edges with six equivalent MnTl12 cuboctahedra, edges with twelve equivalent TlMn4Tl8 cuboctahedra, faces with four equivalent MnTl12 cuboctahedra, and faces with sixteen equivalent TlMn4Tl8 cuboctahedra. There are a spread of Tl–Tl bond distances ranging from 3.27–3.44 Å.
DOI: 10.17188/1314712
title: Materials Data on HoReB4 by Materials Project

description: HoReB4 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Ho3+ is bonded in a 4-coordinate geometry to fourteen B+1.50- atoms. There are a spread of Ho–B bond distances ranging from 2.66–2.82 Å. Re3+ is bonded in a 10-coordinate geometry to ten B+1.50- atoms. There are a spread of Re–B bond distances ranging from 2.33–2.39 Å. There are four inequivalent B+1.50- sites. In the first B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Ho3+, two equivalent Re3+, and three B+1.50- atoms. There are a spread of B–B bond distances ranging from 1.76–1.85 Å. In the second B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to two equivalent Ho3+, four equivalent Re3+, and three B+1.50- atoms. Both B–B bond lengths are 1.75 Å. In the third B+1.50- site, B+1.50- is bonded in a 3-coordinate geometry to four equivalent Ho3+, two equivalent Re3+, and three B+1.50- atoms. There is one shorter (1.78 Å) and one longer (1.82 Å) B–B bond length. In the fourth B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Ho3+, two equivalent Re3+, and three B+1.50- atoms.
DOI: 10.17188/1314713
title: Materials Data on Re by Materials Project

description: Re is alpha Samarium structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are five inequivalent Re sites. In the first Re site, Re is bonded to twelve Re atoms to form ReRe12 cuboctahedra that share corners with eighteen ReRe16 cuboctahedra, edges with eighteen ReRe12 cuboctahedra, and faces with twenty ReRe12 cuboctahedra. There are six shorter (2.76 Å) and six longer (2.78 Å) Re–Re bond lengths. In the second Re site, Re is bonded to twelve Re atoms to form a mixture of edge, face, and corner-sharing ReRe12 cuboctahedra. There are three shorter (2.77 Å) and six longer (2.78 Å) Re–Re bond lengths. In the third Re site, Re is bonded to twelve Re atoms to form a mixture of edge, face, and corner-sharing ReRe12 cuboctahedra. There are six shorter (2.76 Å) and six longer (2.78 Å) Re–Re bond lengths. In the fourth Re site, Re is bonded to twelve Re atoms to form ReRe12 cuboctahedra that share corners with twenty ReRe16 cuboctahedra, edges with nineteen ReRe12 cuboctahedra, and faces with twenty-two ReRe12 cuboctahedra. There are three shorter (2.77 Å) and six longer (2.78 Å) Re–Re bond lengths. In the fifth Re site, Re is bonded to sixteen Re atoms to form ReRe16 cuboctahedra that share corners with twenty-five ReRe12 cuboctahedra, edges with twenty-one ReRe16 cuboctahedra, and faces with thirty-five ReRe16 cuboctahedra. There are a spread of Re–Re bond distances ranging from 2.78–5.57 Å.
DOI: 10.17188/1314714
title: Materials Data on NdAu3 by Materials Project

description: NdAu3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Nd3+ is bonded in a distorted body-centered cubic geometry to fourteen Au1- atoms. There are eight shorter (3.06 Å) and six longer (3.53 Å) Nd–Au bond lengths. There are two inequivalent Au1- sites. In the first Au1- site, Au1- is bonded to four equivalent Nd3+ and four equivalent Au1- atoms to form a mixture of distorted corner, edge, and face-sharing AuNd4Au4 tetrahedra. All Au–Au bond lengths are 3.06 Å. In the second Au1- site, Au1- is bonded in a 8-coordinate geometry to six equivalent Nd3+ and eight equivalent Au1- atoms.