cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1275850
title: Materials Data on Ba5Al5Sn by Materials Project

description: Ba5Al5Sn crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are three inequivalent Ba sites. In the first Ba site, Ba is bonded in a 9-coordinate geometry to seven Ba, six Al, and three equivalent Sn atoms. There are a spread of Ba–Ba bond distances ranging from 3.81–4.46 Å. There are three shorter (3.74 Å) and three longer (3.78 Å) Ba–Al bond lengths. All Ba–Sn bond lengths are 4.17 Å. In the second Ba site, Ba is bonded in a 4-coordinate geometry to three equivalent Ba, nine Al, and one Sn atom. There are three shorter (3.52 Å) and six longer (3.61 Å) Ba–Al bond lengths. The Ba–Sn bond length is 3.67 Å. In the third Ba site, Ba is bonded to six equivalent Ba, two equivalent Al, and three equivalent Sn atoms to form BaBa6Al2Sn3 trigonal bipyramids that share edges with three equivalent SnBa11 trigonal bipyramids, faces with three equivalent SnBa11 trigonal bipyramids, and faces with six equivalent BaBa6Al2Sn3 trigonal bipyramids. Both Ba–Al bond lengths are 3.61 Å. All Ba–Sn bond lengths are 3.52 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a distorted q6 geometry to six Ba and four Al atoms. There are two shorter (2.74 Å) and two longer (2.84 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 10-coordinate geometry to seven Ba and three equivalent Al atoms. Sn is bonded to eleven Ba atoms to form distorted SnBa11 trigonal bipyramids that share edges with three equivalent BaBa6Al2Sn3 trigonal bipyramids, faces with three equivalent BaBa6Al2Sn3 trigonal bipyramids, and faces with six equivalent SnBa11 trigonal bipyramids.
DOI: 10.17188/1275851
title: Materials Data on TaI5 by Materials Project

description: TaI5 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four TaI5 clusters. Ta5+ is bonded to six I1- atoms to form edge-sharing TaI6 octahedra. There are a spread of Ta–I bond distances ranging from 2.66–2.94 Å. There are six inequivalent I1- sites. In the first I1- site, I1- is bonded in a single-bond geometry to one Ta5+ atom. In the second I1- site, I1- is bonded in a water-like geometry to two equivalent Ta5+ atoms. In the third I1- site, I1- is bonded in a single-bond geometry to one Ta5+ atom. In the fourth I1- site, I1- is bonded in a water-like geometry to two equivalent Ta5+ atoms. In the fifth I1- site, I1- is bonded in a single-bond geometry to one Ta5+ atom. In the sixth I1- site, I1- is bonded in a single-bond geometry to one Ta5+ atom.
DOI: 10.17188/1275852
title: Materials Data on Er(GeRh)2 by Materials Project

description: Er(RhGe)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Er is bonded in a 8-coordinate geometry to eight equivalent Rh and eight equivalent Ge atoms. All Er–Rh bond lengths are 3.31 Å. All Er–Ge bond lengths are 3.18 Å. Rh is bonded to four equivalent Er and four equivalent Ge atoms to form a mixture of distorted edge, corner, and face-sharing RhEr4Ge4 tetrahedra. All Rh–Ge bond lengths are 2.46 Å. Ge is bonded in a 9-coordinate geometry to four equivalent Er, four equivalent Rh, and one Ge atom. The Ge–Ge bond length is 2.50 Å.
DOI: 10.17188/1275853
title: Materials Data on PrInAg2 by Materials Project

description: PrInAg2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pr is bonded in a body-centered cubic geometry to eight equivalent Ag and six equivalent In atoms. All Pr–Ag bond lengths are 3.11 Å. All Pr–In bond lengths are 3.59 Å. Ag is bonded in a body-centered cubic geometry to four equivalent Pr and four equivalent In atoms. All Ag–In bond lengths are 3.11 Å. In is bonded in a distorted body-centered cubic geometry to six equivalent Pr and eight equivalent Ag atoms.
DOI: 10.17188/1275854
title: Materials Data on ZrOs2 by Materials Project

description: ZrOs2 is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Zr4+ is bonded in a 12-coordinate geometry to twelve Os2- atoms. There are a spread of Zr–Os bond distances ranging from 3.06–3.09 Å. There are two inequivalent Os2- sites. In the first Os2- site, Os2- is bonded to six equivalent Zr4+ and six equivalent Os2- atoms to form a mixture of face, edge, and corner-sharing OsZr6Os6 cuboctahedra. All Os–Os bond lengths are 2.66 Å. In the second Os2- site, Os2- is bonded to six equivalent Zr4+ and six Os2- atoms to form a mixture of face, edge, and corner-sharing OsZr6Os6 cuboctahedra. There are two shorter (2.53 Å) and two longer (2.72 Å) Os–Os bond lengths.
DOI: 10.17188/1275855
title: Materials Data on SnBi by Materials Project

description: SnBi crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Sn is bonded in a 5-coordinate geometry to five equivalent Sn and six equivalent Bi atoms. There are a spread of Sn–Sn bond distances ranging from 3.13–3.48 Å. There are a spread of Sn–Bi bond distances ranging from 3.33–3.62 Å. Bi is bonded in a 10-coordinate geometry to six equivalent Sn and four equivalent Bi atoms. There are two shorter (3.39 Å) and two longer (3.43 Å) Bi–Bi bond lengths.
DOI: 10.17188/1275856
title: Materials Data on AgCl by Materials Project

description: AgCl is Halite, Rock Salt-like structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Ag1+ is bonded to six equivalent Cl1- atoms to form a mixture of edge and corner-sharing AgCl6 octahedra. The corner-sharing octahedra tilt angles range from 10–17°. There are a spread of Ag–Cl bond distances ranging from 2.77–2.90 Å. Cl1- is bonded to six equivalent Ag1+ atoms to form a mixture of edge and corner-sharing ClAg6 octahedra. The corner-sharing octahedra tilt angles range from 10–17°.
DOI: 10.17188/1275857
title: Materials Data on CaInPt by Materials Project

description: CaPtIn crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca is bonded in a 5-coordinate geometry to five equivalent Pt and six equivalent In atoms. There are a spread of Ca–Pt bond distances ranging from 3.11–3.15 Å. There are a spread of Ca–In bond distances ranging from 3.36–3.47 Å. Pt is bonded in a 9-coordinate geometry to five equivalent Ca and four equivalent In atoms. There are a spread of Pt–In bond distances ranging from 2.79–2.84 Å. In is bonded in a 4-coordinate geometry to six equivalent Ca and four equivalent Pt atoms.
DOI: 10.17188/1275858
title: Materials Data on SiC by Materials Project

description: SiC is Moissanite-6H-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four C4- atoms to form corner-sharing SiC4 tetrahedra. All Si–C bond lengths are 1.90 Å. In the second Si4+ site, Si4+ is bonded to four C4- atoms to form corner-sharing SiC4 tetrahedra. There is three shorter (1.89 Å) and one longer (1.90 Å) Si–C bond length. In the third Si4+ site, Si4+ is bonded to four C4- atoms to form corner-sharing SiC4 tetrahedra. There is three shorter (1.89 Å) and one longer (1.90 Å) Si–C bond length. In the fourth Si4+ site, Si4+ is bonded to four C4- atoms to form corner-sharing SiC4 tetrahedra. There is three shorter (1.89 Å) and one longer (1.90 Å) Si–C bond length. There are four inequivalent C4- sites. In the first C4- site, C4- is bonded to four Si4+ atoms to form corner-sharing CSi4 tetrahedra. In the second C4- site, C4- is bonded to four Si4+ atoms to form corner-sharing CSi4 tetrahedra. In the third C4- site, C4- is bonded to four Si4+ atoms to form corner-sharing CSi4 tetrahedra. In the fourth C4- site, C4- is bonded to four Si4+ atoms to form corner-sharing CSi4 tetrahedra. All C–Si bond lengths are 1.90 Å.
DOI: 10.17188/1275859
title: Materials Data on Ti3Sn by Materials Project

description: Ti3Sn is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ti is bonded to eight equivalent Ti and four equivalent Sn atoms to form distorted TiTi8Sn4 cuboctahedra that share corners with twelve equivalent TiTi8Sn4 cuboctahedra, edges with eight equivalent SnTi12 cuboctahedra, edges with sixteen equivalent TiTi8Sn4 cuboctahedra, faces with four equivalent SnTi12 cuboctahedra, and faces with fourteen equivalent TiTi8Sn4 cuboctahedra. All Ti–Ti bond lengths are 2.95 Å. All Ti–Sn bond lengths are 2.95 Å. Sn is bonded to twelve equivalent Ti atoms to form SnTi12 cuboctahedra that share corners with twelve equivalent SnTi12 cuboctahedra, edges with twenty-four equivalent TiTi8Sn4 cuboctahedra, faces with six equivalent SnTi12 cuboctahedra, and faces with twelve equivalent TiTi8Sn4 cuboctahedra.
DOI: 10.17188/1275860
title: Materials Data on In5B4Ir9 by Materials Project

description: In5Ir9B4 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 2-coordinate geometry to four In and two equivalent B atoms. There are a spread of Ir–In bond distances ranging from 2.81–3.01 Å. Both Ir–B bond lengths are 2.11 Å. In the second Ir site, Ir is bonded to two equivalent In and four equivalent B atoms to form a mixture of distorted face and corner-sharing IrIn2B4 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. There are one shorter (2.72 Å) and one longer (2.93 Å) Ir–In bond lengths. All Ir–B bond lengths are 2.23 Å. There are three inequivalent In sites. In the first In site, In is bonded in a hexagonal planar geometry to six equivalent Ir atoms. In the second In site, In is bonded in a 6-coordinate geometry to six equivalent Ir atoms. In the third In site, In is bonded in a 6-coordinate geometry to six equivalent Ir atoms. B is bonded to six Ir atoms to form a mixture of distorted face, edge, and corner-sharing BIr6 pentagonal pyramids.
DOI: 10.17188/1275861
title: Materials Data on SbSe3N2Cl7 by Materials Project

description: SbCl6N2Se3Cl is Modderite-like structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of two N2Se3Cl clusters and two SbCl6 clusters. In each N2Se3Cl cluster, there are two inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a bent 120 degrees geometry to two Se2- atoms. There is one shorter (1.74 Å) and one longer (1.79 Å) N–Se bond length. In the second N5+ site, N5+ is bonded in a bent 120 degrees geometry to two Se2- atoms. Both N–Se bond lengths are 1.74 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a water-like geometry to two N5+ atoms. In the second Se2- site, Se2- is bonded in a single-bond geometry to one N5+ atom. In the third Se2- site, Se2- is bonded in a distorted water-like geometry to one N5+ and one Cl1- atom. The Se–Cl bond length is 2.29 Å. Cl1- is bonded in a single-bond geometry to one Se2- atom. In one of the SbCl6 clusters, Sb3+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Sb–Cl bond distances ranging from 2.40–2.45 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Sb3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the fifth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Sb3+ atom. In the sixth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Sb3+ atom. In one of the SbCl6 clusters, Sb3+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Sb–Cl bond distances ranging from 2.40–2.43 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom.
DOI: 10.17188/1275862
title: Materials Data on CdI2 by Materials Project

description: CdI2 is trigonal omega-like structured and crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of six CdI2 sheets oriented in the (0, 0, 1) direction. Cd2+ is bonded to six equivalent I1- atoms to form edge-sharing CdI6 octahedra. All Cd–I bond lengths are 3.04 Å. I1- is bonded in a distorted T-shaped geometry to three equivalent Cd2+ atoms.
DOI: 10.17188/1275863
title: Materials Data on Pr5Sn3 by Materials Project

description: Pr5Sn3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 6-coordinate geometry to six Sn atoms. There are a spread of Pr–Sn bond distances ranging from 3.33–3.62 Å. In the second Pr site, Pr is bonded in a 4-coordinate geometry to four equivalent Sn atoms. All Pr–Sn bond lengths are 3.27 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 10-coordinate geometry to ten Pr atoms. In the second Sn site, Sn is bonded in a 10-coordinate geometry to eight equivalent Pr and two equivalent Sn atoms. Both Sn–Sn bond lengths are 3.12 Å.
DOI: 10.17188/1275864
title: Materials Data on CaC2 (SG:224) 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: 10.17188/1275865
title: Materials Data on V3Au by Materials Project

description: V3Au is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. V is bonded in a distorted square co-planar geometry to four equivalent Au atoms. All V–Au bond lengths are 2.74 Å. Au is bonded to twelve equivalent V atoms to form a mixture of face and corner-sharing AuV12 cuboctahedra.
DOI: 10.17188/1275866
title: Materials Data on CsAsF4 by Materials Project

description: CsAsF4 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to eleven F1- atoms. There are a spread of Cs–F bond distances ranging from 3.10–3.71 Å. As3+ is bonded in a rectangular see-saw-like geometry to four F1- atoms. There are a spread of As–F bond distances ranging from 1.80–1.96 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to three equivalent Cs1+ and one As3+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to two equivalent Cs1+ and one As3+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to three equivalent Cs1+ and one As3+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to three equivalent Cs1+ and one As3+ atom.
DOI: 10.17188/1275867
title: Materials Data on Hf3Tl2(CuSe4)2 by Materials Project

description: Tl2Cu2Hf3Se8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded to six Se2- atoms to form HfSe6 octahedra that share a cornercorner with one HfSe6 octahedra, edges with four equivalent HfSe6 octahedra, and edges with two equivalent CuSe4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Hf–Se bond distances ranging from 2.68–2.72 Å. In the second Hf4+ site, Hf4+ is bonded to six Se2- atoms to form HfSe6 octahedra that share corners with two equivalent HfSe6 octahedra, edges with two equivalent HfSe6 octahedra, and edges with four equivalent CuSe4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. There are two shorter (2.70 Å) and four longer (2.71 Å) Hf–Se bond lengths. Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with two equivalent CuSe4 tetrahedra and edges with four HfSe6 octahedra. There are two shorter (2.43 Å) and two longer (2.48 Å) Cu–Se bond lengths. Tl1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.36–3.67 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Hf4+, one Cu1+, and three equivalent Tl1+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Hf4+, one Cu1+, and two equivalent Tl1+ atoms. In the third Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Hf4+ and one Tl1+ atom. In the fourth Se2- site, Se2- is bonded in a 6-coordinate geometry to two Hf4+, two equivalent Cu1+, and two equivalent Tl1+ atoms.
DOI: 10.17188/1275868
title: Materials Data on Sm2Cu4Sn5 by Materials Project

description: Sm2Cu4Sn5 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 12-coordinate geometry to twelve Cu and four equivalent Sn atoms. There are a spread of Sm–Cu bond distances ranging from 3.13–3.43 Å. All Sm–Sn bond lengths are 3.38 Å. In the second Sm site, Sm is bonded in a 12-coordinate geometry to five Cu and eight Sn atoms. There are one shorter (3.15 Å) and four longer (3.17 Å) Sm–Cu bond lengths. There are four shorter (3.24 Å) and four longer (3.28 Å) Sm–Sn bond lengths. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded in a 10-coordinate geometry to five Sm and five Cu atoms. There are one shorter (2.36 Å) and four longer (2.44 Å) Cu–Cu bond lengths. In the second Cu site, Cu is bonded in a distorted body-centered cubic geometry to four Sm, two equivalent Cu, and two equivalent Sn atoms. Both Cu–Sn bond lengths are 2.69 Å. In the third Cu site, Cu is bonded in a 9-coordinate geometry to four equivalent Sm, one Cu, and four equivalent Sn atoms. All Cu–Sn bond lengths are 2.66 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 7-coordinate geometry to two equivalent Sm and five Sn atoms. There are one shorter (2.90 Å) and four longer (3.19 Å) Sn–Sn bond lengths. In the second Sn site, Sn is bonded in a 9-coordinate geometry to two equivalent Sm, two equivalent Cu, and five Sn atoms. All Sn–Sn bond lengths are 3.19 Å. In the third Sn site, Sn is bonded in a 8-coordinate geometry to four equivalent Sm and four equivalent Cu atoms.
DOI: 10.17188/1275869
title: Materials Data on Ca(AlCl4)2 by Materials Project

description: Ca(AlCl4)2 crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional and consists of two Ca(AlCl4)2 frameworks. Ca2+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are four shorter (2.83 Å) and four longer (3.17 Å) Ca–Cl bond lengths. Al3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are two shorter (2.15 Å) and two longer (2.17 Å) Al–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Ca2+ and one Al3+ atom. In the second Cl1- site, Cl1- is bonded in a distorted water-like geometry to one Ca2+ and one Al3+ atom.
DOI: 10.17188/1275870
title: Materials Data on NdSe2 by Materials Project

description: NdSe2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Nd3+ is bonded in a 9-coordinate geometry to nine Se+1.50- atoms. There are a spread of Nd–Se bond distances ranging from 3.00–3.24 Å. There are two inequivalent Se+1.50- sites. In the first Se+1.50- site, Se+1.50- is bonded in a 5-coordinate geometry to four equivalent Nd3+ and one Se+1.50- atom. The Se–Se bond length is 2.54 Å. In the second Se+1.50- site, Se+1.50- is bonded to five equivalent Nd3+ atoms to form a mixture of distorted edge and corner-sharing SeNd5 trigonal bipyramids.
DOI: 10.17188/1275872
title: Materials Data on Ca3(Cu2Sn)4 by Materials Project

description: Ca3(Cu2Sn)4 is Hexagonal Laves-derived structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Ca is bonded in a 12-coordinate geometry to eight Cu and six Sn atoms. There are a spread of Ca–Cu bond distances ranging from 3.13–3.62 Å. There are a spread of Ca–Sn bond distances ranging from 3.25–3.39 Å. There are four inequivalent Cu sites. In the first Cu site, Cu is bonded in a 12-coordinate geometry to two equivalent Ca, seven Cu, and three equivalent Sn atoms. There are a spread of Cu–Cu bond distances ranging from 2.52–2.82 Å. There are one shorter (2.68 Å) and two longer (2.73 Å) Cu–Sn bond lengths. In the second Cu site, Cu is bonded to nine Cu and three equivalent Sn atoms to form CuCu9Sn3 cuboctahedra that share corners with three equivalent SnCa4Cu8 cuboctahedra, faces with two equivalent CuCu9Sn3 cuboctahedra, and faces with six equivalent SnCa4Cu8 cuboctahedra. All Cu–Cu bond lengths are 2.63 Å. All Cu–Sn bond lengths are 2.73 Å. In the third Cu site, Cu is bonded in a 12-coordinate geometry to four equivalent Ca, four Cu, and four Sn atoms. There are a spread of Cu–Sn bond distances ranging from 2.70–2.89 Å. In the fourth Cu site, Cu is bonded in a 10-coordinate geometry to six equivalent Ca and four Sn atoms. There are three shorter (2.63 Å) and one longer (2.77 Å) Cu–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 10-coordinate geometry to six equivalent Ca and four Cu atoms. In the second Sn site, Sn is bonded to four equivalent Ca and eight Cu atoms to form SnCa4Cu8 cuboctahedra that share a cornercorner with one CuCu9Sn3 cuboctahedra, corners with four equivalent SnCa4Cu8 cuboctahedra, faces with two equivalent CuCu9Sn3 cuboctahedra, and faces with eight equivalent SnCa4Cu8 cuboctahedra.
DOI: 10.17188/1275873
title: Materials Data on YbGeAu by Materials Project

description: YbAuGe crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Yb sites. In the first Yb site, Yb is bonded in a 12-coordinate geometry to six Au and six Ge atoms. There are a spread of Yb–Au bond distances ranging from 3.18–3.32 Å. There are a spread of Yb–Ge bond distances ranging from 3.07–3.21 Å. In the second Yb site, Yb is bonded in a 12-coordinate geometry to six Au and six Ge atoms. There are a spread of Yb–Au bond distances ranging from 3.06–3.20 Å. There are a spread of Yb–Ge bond distances ranging from 3.11–3.31 Å. In the third Yb site, Yb is bonded in a 12-coordinate geometry to six Au and six Ge atoms. There are a spread of Yb–Au bond distances ranging from 3.06–3.20 Å. There are a spread of Yb–Ge bond distances ranging from 3.18–3.32 Å. There are three inequivalent Au sites. In the first Au site, Au is bonded in a 10-coordinate geometry to six Yb, one Au, and three Ge atoms. The Au–Au bond length is 3.15 Å. There are one shorter (2.60 Å) and two longer (2.63 Å) Au–Ge bond lengths. In the second Au site, Au is bonded in a 10-coordinate geometry to six Yb and four Ge atoms. There are a spread of Au–Ge bond distances ranging from 2.64–2.95 Å. In the third Au site, Au is bonded in a 10-coordinate geometry to six Yb, one Au, and three equivalent Ge atoms. There are two shorter (2.63 Å) and one longer (2.65 Å) Au–Ge bond lengths. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to six Yb, three Au, and one Ge atom. The Ge–Ge bond length is 2.70 Å. In the second Ge site, Ge is bonded in a 10-coordinate geometry to six Yb, three equivalent Au, and one Ge atom. In the third Ge site, Ge is bonded in a 10-coordinate geometry to six Yb and four Au atoms.