cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1189137
title: Materials Data on LiTlPd2 by Materials Project

description: LiPd2Tl is Heusler structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Li is bonded to eight equivalent Pd and four equivalent Tl atoms to form LiTl4Pd8 cuboctahedra that share corners with four equivalent LiTl4Pd8 cuboctahedra, corners with eight equivalent TlLi4Pd8 cuboctahedra, edges with eight equivalent LiTl4Pd8 cuboctahedra, faces with four equivalent LiTl4Pd8 cuboctahedra, and faces with six equivalent TlLi4Pd8 cuboctahedra. All Li–Pd bond lengths are 2.83 Å. All Li–Tl bond lengths are 2.97 Å. Pd is bonded in a distorted body-centered cubic geometry to four equivalent Li and four equivalent Tl atoms. All Pd–Tl bond lengths are 2.83 Å. Tl is bonded to four equivalent Li and eight equivalent Pd atoms to form TlLi4Pd8 cuboctahedra that share corners with four equivalent TlLi4Pd8 cuboctahedra, corners with eight equivalent LiTl4Pd8 cuboctahedra, edges with eight equivalent TlLi4Pd8 cuboctahedra, faces with four equivalent TlLi4Pd8 cuboctahedra, and faces with six equivalent LiTl4Pd8 cuboctahedra.
DOI: 10.17188/1189138
title: Materials Data on U3Sn13Rh4 by Materials Project

description: U3Rh4Sn13 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. U is bonded in a 8-coordinate geometry to four equivalent Rh and twelve equivalent Sn atoms. All U–Rh bond lengths are 3.44 Å. There are eight shorter (3.39 Å) and four longer (3.44 Å) U–Sn bond lengths. Rh is bonded in a 6-coordinate geometry to three equivalent U and six equivalent Sn atoms. All Rh–Sn bond lengths are 2.68 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a cuboctahedral geometry to twelve equivalent Sn atoms. All Sn–Sn bond lengths are 3.37 Å. In the second Sn site, Sn is bonded in a 2-coordinate geometry to three equivalent U, two equivalent Rh, and one Sn atom.
DOI: 10.17188/1189139
title: Materials Data on LiPrSn by Materials Project

description: LiPrSn is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Li is bonded in a body-centered cubic geometry to four equivalent Pr and four equivalent Sn atoms. All Li–Pr bond lengths are 2.94 Å. All Li–Sn bond lengths are 2.94 Å. Pr is bonded in a 10-coordinate geometry to four equivalent Li and six equivalent Sn atoms. All Pr–Sn bond lengths are 3.39 Å. Sn is bonded to four equivalent Li and six equivalent Pr atoms to form a mixture of distorted corner and face-sharing SnLi4Pr6 tetrahedra.
DOI: 10.17188/1189140
title: Materials Data on LiNdSn by Materials Project

description: LiNdSn is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Li is bonded in a body-centered cubic geometry to four equivalent Nd and four equivalent Sn atoms. All Li–Nd bond lengths are 2.92 Å. All Li–Sn bond lengths are 2.92 Å. Nd is bonded in a 10-coordinate geometry to four equivalent Li and six equivalent Sn atoms. All Nd–Sn bond lengths are 3.37 Å. Sn is bonded to four equivalent Li and six equivalent Nd atoms to form a mixture of distorted face and corner-sharing SnLi4Nd6 tetrahedra.
DOI: 10.17188/1189141
title: Materials Data on Cr3Ru by Materials Project

description: Cr3Ru crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Cr is bonded in a 6-coordinate geometry to two equivalent Cr and four equivalent Ru atoms. Both Cr–Cr bond lengths are 2.32 Å. All Cr–Ru bond lengths are 2.59 Å. Ru is bonded to twelve equivalent Cr atoms to form a mixture of face and edge-sharing RuCr12 cuboctahedra.
DOI: 10.17188/1189142
title: Materials Data on TbAlPd by Materials Project

description: TbPdAl crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Tb is bonded in a 1-coordinate geometry to five equivalent Pd and six equivalent Al atoms. There are a spread of Tb–Pd bond distances ranging from 2.86–3.13 Å. There are a spread of Tb–Al bond distances ranging from 3.09–3.30 Å. Pd is bonded in a 9-coordinate geometry to five equivalent Tb and four equivalent Al atoms. There are a spread of Pd–Al bond distances ranging from 2.62–2.70 Å. Al is bonded in a 4-coordinate geometry to six equivalent Tb and four equivalent Pd atoms.
DOI: 10.17188/1189143
title: Materials Data on CaAu by Materials Project

description: CaAu crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ca is bonded in a 7-coordinate geometry to seven equivalent Au atoms. There are a spread of Ca–Au bond distances ranging from 3.10–3.16 Å. Au is bonded in a 7-coordinate geometry to seven equivalent Ca atoms.
DOI: 10.17188/1189144
title: Materials Data on SrZn by Materials Project

description: ZnSr crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sr is bonded in a 7-coordinate geometry to seven equivalent Zn atoms. There are a spread of Sr–Zn bond distances ranging from 3.34–3.54 Å. Zn is bonded in a 9-coordinate geometry to seven equivalent Sr and two equivalent Zn atoms. Both Zn–Zn bond lengths are 2.68 Å.
DOI: 10.17188/1189145
title: Materials Data on NbAgO3 by Materials Project

description: AgNbO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Nb5+ is bonded to six equivalent O2- atoms to form NbO6 octahedra that share corners with six equivalent NbO6 octahedra and faces with eight equivalent AgO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Nb–O bond lengths are 2.01 Å. Ag1+ is bonded to twelve equivalent O2- atoms to form AgO12 cuboctahedra that share corners with twelve equivalent AgO12 cuboctahedra, faces with six equivalent AgO12 cuboctahedra, and faces with eight equivalent NbO6 octahedra. All Ag–O bond lengths are 2.85 Å. O2- is bonded in a distorted linear geometry to two equivalent Nb5+ and four equivalent Ag1+ atoms.
DOI: 10.17188/1189146
title: Materials Data on EuTmCuS3 by Materials Project

description: TmEuCuS3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Tm3+ is bonded to six S2- atoms to form TmS6 octahedra that share corners with two equivalent TmS6 octahedra, edges with two equivalent TmS6 octahedra, and edges with four equivalent CuS4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. There are four shorter (2.71 Å) and two longer (2.72 Å) Tm–S bond lengths. Eu2+ is bonded in a 6-coordinate geometry to eight S2- atoms. There are a spread of Eu–S bond distances ranging from 2.93–3.52 Å. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with two equivalent CuS4 tetrahedra and edges with four equivalent TmS6 octahedra. There are two shorter (2.33 Å) and two longer (2.37 Å) Cu–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Tm3+, two equivalent Eu2+, and two equivalent Cu1+ atoms to form a mixture of distorted edge and corner-sharing SEu2Tm2Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Tm3+, three equivalent Eu2+, and one Cu1+ atom.
DOI: 10.17188/1189147
title: Materials Data on Ba2TmRuO6 by Materials Project

description: Ba2TmRuO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent TmO6 octahedra, and faces with four equivalent RuO6 octahedra. All Ba–O bond lengths are 2.97 Å. Tm3+ is bonded to six equivalent O2- atoms to form TmO6 octahedra that share corners with six equivalent RuO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Tm–O bond lengths are 2.21 Å. Ru5+ is bonded to six equivalent O2- atoms to form RuO6 octahedra that share corners with six equivalent TmO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ru–O bond lengths are 1.99 Å. O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Tm3+, and one Ru5+ atom.
DOI: 10.17188/1189148
title: Materials Data on CsGe by Materials Project

description: GeCs crystallizes in the cubic P-43n space group. The structure is three-dimensional. there are two inequivalent Cs sites. In the first Cs site, Cs is bonded in a 6-coordinate geometry to six Ge atoms. There are three shorter (3.77 Å) and three longer (4.03 Å) Cs–Ge bond lengths. In the second Cs site, Cs is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Cs–Ge bond distances ranging from 3.64–4.04 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six Cs and three equivalent Ge atoms. All Ge–Ge bond lengths are 2.61 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six Cs and three equivalent Ge atoms. There are two shorter (2.60 Å) and one longer (2.63 Å) Ge–Ge bond lengths.
DOI: 10.17188/1189149
title: Materials Data on Ba2YbRuO6 by Materials Project

description: Ba2YbRuO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent YbO6 octahedra, and faces with four equivalent RuO6 octahedra. All Ba–O bond lengths are 2.98 Å. Yb3+ is bonded to six equivalent O2- atoms to form YbO6 octahedra that share corners with six equivalent RuO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Yb–O bond lengths are 2.26 Å. Ru5+ is bonded to six equivalent O2- atoms to form RuO6 octahedra that share corners with six equivalent YbO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ru–O bond lengths are 1.95 Å. O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Yb3+, and one Ru5+ atom.
DOI: 10.17188/1189150
title: Materials Data on Dy3(CuSi)4 by Materials Project

description: Dy3(CuSi)4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in a 6-coordinate geometry to six Si4- atoms. There are two shorter (2.95 Å) and four longer (2.98 Å) Dy–Si bond lengths. In the second Dy3+ site, Dy3+ is bonded to six Si4- atoms to form edge-sharing DySi6 octahedra. There are four shorter (2.92 Å) and two longer (2.96 Å) Dy–Si bond lengths. Cu+1.75+ is bonded in a 4-coordinate geometry to one Cu+1.75+ and four Si4- atoms. The Cu–Cu bond length is 2.50 Å. There are a spread of Cu–Si bond distances ranging from 2.45–2.57 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to six Dy3+, two equivalent Cu+1.75+, and one Si4- atom. The Si–Si bond length is 2.42 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to three Dy3+ and six equivalent Cu+1.75+ atoms.
DOI: 10.17188/1189151
title: Materials Data on NdAl3Pd2 by Materials Project

description: NdPd2Al3 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Nd is bonded in a distorted hexagonal planar geometry to six equivalent Pd and twelve equivalent Al atoms. All Nd–Pd bond lengths are 3.17 Å. All Nd–Al bond lengths are 3.47 Å. Pd is bonded in a 9-coordinate geometry to three equivalent Nd and six equivalent Al atoms. All Pd–Al bond lengths are 2.64 Å. Al is bonded in a 12-coordinate geometry to four equivalent Nd and four equivalent Pd atoms.
DOI: 10.17188/1189152
title: Materials Data on KAg2 by Materials Project

description: KAg2 is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. K is bonded in a 12-coordinate geometry to twelve Ag atoms. There are a spread of K–Ag bond distances ranging from 3.47–3.58 Å. There are two inequivalent Ag sites. In the first Ag site, Ag is bonded to six equivalent K and six equivalent Ag atoms to form a mixture of edge, face, and corner-sharing AgK6Ag6 cuboctahedra. All Ag–Ag bond lengths are 3.03 Å. In the second Ag site, Ag is bonded to six equivalent K and six Ag atoms to form a mixture of edge, face, and corner-sharing AgK6Ag6 cuboctahedra. There are two shorter (2.93 Å) and two longer (2.98 Å) Ag–Ag bond lengths.
DOI: 10.17188/1189153
title: Materials Data on TbB2Rh2C by Materials Project

description: TbRh2B2C crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Tb3+ is bonded in a square co-planar geometry to four equivalent C4- atoms. All Tb–C bond lengths are 2.70 Å. Rh+3.50+ is bonded to four equivalent B3- atoms to form a mixture of corner and edge-sharing RhB4 tetrahedra. All Rh–B bond lengths are 2.19 Å. B3- is bonded in a distorted single-bond geometry to four equivalent Rh+3.50+ and one C4- atom. The B–C bond length is 1.50 Å. C4- is bonded in a distorted linear geometry to four equivalent Tb3+ and two equivalent B3- atoms.
DOI: 10.17188/1189154
title: Materials Data on YB2Rh2C by Materials Project

description: YRh2B2C crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Y3+ is bonded in a square co-planar geometry to four equivalent C4- atoms. All Y–C bond lengths are 2.69 Å. Rh+3.50+ is bonded to four equivalent B3- atoms to form a mixture of edge and corner-sharing RhB4 tetrahedra. All Rh–B bond lengths are 2.19 Å. B3- is bonded in a distorted single-bond geometry to four equivalent Rh+3.50+ and one C4- atom. The B–C bond length is 1.50 Å. C4- is bonded in a distorted linear geometry to four equivalent Y3+ and two equivalent B3- atoms.
DOI: 10.17188/1189155
title: Materials Data on CoS by Materials Project

description: CoS is Molybdenum Carbide MAX Phase-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Co2+ is bonded to six equivalent S2- atoms to form a mixture of edge, corner, and face-sharing CoS6 octahedra. The corner-sharing octahedral tilt angles are 49°. All Co–S bond lengths are 2.32 Å. S2- is bonded in a 6-coordinate geometry to six equivalent Co2+ atoms.
DOI: 10.17188/1189156
title: Materials Data on MgPd2 by Materials Project

description: MgPd2 is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg is bonded in a 10-coordinate geometry to ten Pd atoms. There are a spread of Mg–Pd bond distances ranging from 2.70–2.89 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 12-coordinate geometry to five equivalent Mg atoms. In the second Pd site, Pd is bonded in a 5-coordinate geometry to five equivalent Mg atoms.
DOI: 10.17188/1189157
title: Materials Data on MgPd3 by Materials Project

description: MgPd3 is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Mg is bonded to twelve Pd atoms to form a mixture of edge, face, and corner-sharing MgPd12 cuboctahedra. There are a spread of Mg–Pd bond distances ranging from 2.80–2.83 Å. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a distorted rectangular see-saw-like geometry to four equivalent Mg atoms. In the second Pd site, Pd is bonded in a distorted square co-planar geometry to four equivalent Mg atoms. In the third Pd site, Pd is bonded to four equivalent Mg atoms to form a mixture of distorted edge and corner-sharing PdMg4 cuboctahedra.
DOI: 10.17188/1189158
title: Materials Data on CrTe4Au by Materials Project

description: CrAuTe4 crystallizes in the monoclinic P2/m space group. The structure is two-dimensional and consists of one CrAuTe4 sheet oriented in the (1, 0, 0) direction. Cr3+ is bonded to six Te2- atoms to form CrTe6 octahedra that share edges with two equivalent CrTe6 octahedra and edges with four equivalent AuTe6 octahedra. There are two shorter (2.73 Å) and four longer (2.76 Å) Cr–Te bond lengths. Au5+ is bonded to six Te2- atoms to form distorted AuTe6 octahedra that share edges with two equivalent AuTe6 octahedra and edges with four equivalent CrTe6 octahedra. There are four shorter (2.72 Å) and two longer (3.32 Å) Au–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a distorted trigonal non-coplanar geometry to one Cr3+ and two equivalent Au5+ atoms. In the second Te2- site, Te2- is bonded in a 2-coordinate geometry to two equivalent Cr3+ and one Au5+ atom.
DOI: 10.17188/1189159
title: Materials Data on Ce2Ga10Pd by Materials Project

description: Ce2PdGa10 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ce is bonded in a 12-coordinate geometry to sixteen Ga atoms. There are a spread of Ce–Ga bond distances ranging from 3.27–3.54 Å. Pd is bonded in a body-centered cubic geometry to eight equivalent Ga atoms. All Pd–Ga bond lengths are 2.60 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Ce and five Ga atoms. There are one shorter (2.41 Å) and four longer (2.60 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Ce and five Ga atoms. All Ga–Ga bond lengths are 2.62 Å. In the third Ga site, Ga is bonded in a 12-coordinate geometry to four equivalent Ce and four equivalent Ga atoms. In the fourth Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Ce, two equivalent Pd, and two equivalent Ga atoms.
DOI: 10.17188/1189160
title: Materials Data on ThMn2 by Materials Project

description: ThMn2 is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Th is bonded in a 12-coordinate geometry to four equivalent Th and twelve Mn atoms. There are one shorter (3.20 Å) and three longer (3.25 Å) Th–Th bond lengths. There are a spread of Th–Mn bond distances ranging from 3.08–3.13 Å. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded to six equivalent Th and six equivalent Mn atoms to form a mixture of face, edge, and corner-sharing MnTh6Mn6 cuboctahedra. All Mn–Mn bond lengths are 2.58 Å. In the second Mn site, Mn is bonded to six equivalent Th and six Mn atoms to form a mixture of face, edge, and corner-sharing MnTh6Mn6 cuboctahedra. There are two shorter (2.57 Å) and two longer (2.78 Å) Mn–Mn bond lengths.
DOI: 10.17188/1189161
title: Materials Data on SiMo3 by Materials Project

description: Mo3Si crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Mo is bonded in a 6-coordinate geometry to two equivalent Mo and four equivalent Si atoms. Both Mo–Mo bond lengths are 2.46 Å. All Mo–Si bond lengths are 2.75 Å. Si is bonded to twelve equivalent Mo atoms to form a mixture of edge and face-sharing SiMo12 cuboctahedra.
DOI: 10.17188/1189162
title: Materials Data on SmGe2 by Materials Project

description: SmGe2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Sm is bonded to twelve equivalent Ge atoms to form a mixture of edge and face-sharing SmGe12 cuboctahedra. There are eight shorter (3.17 Å) and four longer (3.47 Å) Sm–Ge bond lengths. Ge is bonded in a 9-coordinate geometry to six equivalent Sm and three equivalent Ge atoms. There are two shorter (2.54 Å) and one longer (2.59 Å) Ge–Ge bond lengths.
DOI: 10.17188/1189163
title: Materials Data on PuNi by Materials Project

description: PuNi crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Pu is bonded in a 7-coordinate geometry to seven equivalent Ni atoms. There are a spread of Pu–Ni bond distances ranging from 2.84–2.95 Å. Ni is bonded in a 9-coordinate geometry to seven equivalent Pu and two equivalent Ni atoms. Both Ni–Ni bond lengths are 2.47 Å.
DOI: 10.17188/1189164
title: Materials Data on Zr4Al3 by Materials Project

description: Zr4Al3 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 8-coordinate geometry to eight Zr and six equivalent Al atoms. There are a spread of Zr–Zr bond distances ranging from 2.63–3.41 Å. All Zr–Al bond lengths are 3.06 Å. In the second Zr site, Zr is bonded in a 6-coordinate geometry to nine Zr and six equivalent Al atoms. All Zr–Zr bond lengths are 3.15 Å. All Zr–Al bond lengths are 3.13 Å. Al is bonded to eight Zr and four equivalent Al atoms to form a mixture of face, edge, and corner-sharing AlZr8Al4 cuboctahedra. All Al–Al bond lengths are 2.73 Å.
DOI: 10.17188/1189165
title: Materials Data on GdAl by Materials Project

description: GdAl is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Gd is bonded in a body-centered cubic geometry to eight equivalent Al atoms. All Gd–Al bond lengths are 3.15 Å. Al is bonded in a body-centered cubic geometry to eight equivalent Gd atoms.
DOI: 10.17188/1189166
title: Materials Data on ThPt by Materials Project

description: PtTh crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Th is bonded in a 7-coordinate geometry to seven equivalent Pt atoms. There are five shorter (3.02 Å) and two longer (3.28 Å) Th–Pt bond lengths. Pt is bonded in a 5-coordinate geometry to seven equivalent Th atoms.
DOI: 10.17188/1189167
title: Materials Data on ThRh by Materials Project

description: ThRh crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Th is bonded in a 5-coordinate geometry to seven equivalent Rh atoms. There are a spread of Th–Rh bond distances ranging from 2.89–3.33 Å. Rh is bonded in a 5-coordinate geometry to seven equivalent Th atoms.
DOI: 10.17188/1189168
title: Materials Data on Zn2CuAu by Materials Project

description: AuCuZn2 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Au is bonded to four equivalent Cu and eight equivalent Zn atoms to form AuZn8Cu4 cuboctahedra that share corners with two equivalent AuZn8Cu4 cuboctahedra, corners with eight equivalent CuZn8Au4 cuboctahedra, edges with six equivalent AuZn8Cu4 cuboctahedra, faces with six equivalent AuZn8Cu4 cuboctahedra, and faces with six equivalent CuZn8Au4 cuboctahedra. There are two shorter (2.78 Å) and two longer (2.83 Å) Au–Cu bond lengths. There are a spread of Au–Zn bond distances ranging from 2.72–2.74 Å. Cu is bonded to four equivalent Au and eight equivalent Zn atoms to form CuZn8Au4 cuboctahedra that share corners with two equivalent CuZn8Au4 cuboctahedra, corners with eight equivalent AuZn8Cu4 cuboctahedra, edges with six equivalent CuZn8Au4 cuboctahedra, faces with six equivalent AuZn8Cu4 cuboctahedra, and faces with six equivalent CuZn8Au4 cuboctahedra. There are a spread of Cu–Zn bond distances ranging from 2.71–2.75 Å. Zn is bonded in a 12-coordinate geometry to four equivalent Au, four equivalent Cu, and four equivalent Zn atoms. There are two shorter (2.78 Å) and two longer (2.82 Å) Zn–Zn bond lengths.
DOI: 10.17188/1189170
title: Materials Data on BeAu2 by Materials Project

description: BeAu2 crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two BeAu2 sheets oriented in the (0, 0, 1) direction. Be2+ is bonded in a body-centered cubic geometry to eight equivalent Au1- atoms. All Be–Au bond lengths are 2.53 Å. Au1- is bonded in a 4-coordinate geometry to four equivalent Be2+ atoms.