cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1313652
title: Materials Data on Zn3C by Materials Project

description: Zn3C is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Zn is bonded to eight equivalent Zn and four equivalent C atoms to form distorted ZnZn8C4 cuboctahedra that share corners with twelve equivalent ZnZn8C4 cuboctahedra, edges with eight equivalent CZn12 cuboctahedra, edges with sixteen equivalent ZnZn8C4 cuboctahedra, faces with four equivalent CZn12 cuboctahedra, and faces with fourteen equivalent ZnZn8C4 cuboctahedra. All Zn–Zn bond lengths are 2.62 Å. All Zn–C bond lengths are 2.62 Å. C is bonded to twelve equivalent Zn atoms to form CZn12 cuboctahedra that share corners with twelve equivalent CZn12 cuboctahedra, edges with twenty-four equivalent ZnZn8C4 cuboctahedra, faces with six equivalent CZn12 cuboctahedra, and faces with twelve equivalent ZnZn8C4 cuboctahedra.
DOI: 10.17188/1313653
title: Materials Data on Zn3B by Materials Project

description: BZn3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Zn sites. In the first Zn site, Zn is bonded to eight Zn and four equivalent B atoms to form distorted ZnZn8B4 cuboctahedra that share corners with twelve equivalent ZnZn8B4 cuboctahedra, edges with eight equivalent BZn12 cuboctahedra, edges with sixteen ZnZn8B4 cuboctahedra, faces with four equivalent BZn12 cuboctahedra, and faces with fourteen ZnZn8B4 cuboctahedra. All Zn–Zn bond lengths are 2.63 Å. All Zn–B bond lengths are 2.63 Å. In the second Zn site, Zn is bonded to eight equivalent Zn and four equivalent B atoms to form ZnZn8B4 cuboctahedra that share corners with four equivalent ZnZn8B4 cuboctahedra, corners with eight equivalent BZn12 cuboctahedra, edges with twenty-four ZnZn8B4 cuboctahedra, faces with six equivalent BZn12 cuboctahedra, and faces with twelve ZnZn8B4 cuboctahedra. All Zn–B bond lengths are 2.63 Å. B is bonded to twelve Zn atoms to form BZn12 cuboctahedra that share corners with four equivalent BZn12 cuboctahedra, corners with eight equivalent ZnZn8B4 cuboctahedra, edges with eight equivalent BZn12 cuboctahedra, edges with sixteen equivalent ZnZn8B4 cuboctahedra, faces with four equivalent BZn12 cuboctahedra, and faces with fourteen ZnZn8B4 cuboctahedra.
DOI: 10.17188/1313654
title: Materials Data on ZnP by Materials Project

description: ZnP is Wurtzite structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Zn2+ is bonded to four equivalent P2- atoms to form corner-sharing ZnP4 tetrahedra. There are one shorter (2.33 Å) and three longer (2.38 Å) Zn–P bond lengths. P2- is bonded to four equivalent Zn2+ atoms to form corner-sharing PZn4 tetrahedra.
DOI: 10.17188/1313655
title: Materials Data on U2Ga2O5 by Materials Project

description: U2Ga2O5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent U3+ sites. In the first U3+ site, U3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All U–O bond lengths are 2.59 Å. In the second U3+ site, U3+ is bonded to twelve O2- atoms to form UO12 cuboctahedra that share corners with four equivalent UO12 cuboctahedra, faces with four equivalent UO12 cuboctahedra, and faces with eight equivalent GaO5 square pyramids. There are eight shorter (2.69 Å) and four longer (2.85 Å) U–O bond lengths. Ga2+ is bonded to five O2- atoms to form GaO5 square pyramids that share corners with five equivalent GaO5 square pyramids and faces with four equivalent UO12 cuboctahedra. There are one shorter (1.98 Å) and four longer (2.02 Å) Ga–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four U3+ and two equivalent Ga2+ atoms to form a mixture of distorted corner, edge, and face-sharing OU4Ga2 octahedra. The corner-sharing octahedra tilt angles range from 0–67°. In the second O2- site, O2- is bonded in a linear geometry to four equivalent U3+ and two equivalent Ga2+ atoms.
DOI: 10.17188/1313656
title: Materials Data on TmMgAg2 by Materials Project

description: MgTmAg2 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 eight equivalent Ag atoms. All Mg–Ag bond lengths are 3.01 Å. Tm is bonded in a body-centered cubic geometry to eight equivalent Ag atoms. All Tm–Ag bond lengths are 3.01 Å. Ag is bonded in a body-centered cubic geometry to four equivalent Mg and four equivalent Tm atoms.
DOI: 10.17188/1313658
title: Materials Data on UGa by Materials Project

description: U(Ga) crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. U is bonded to six equivalent U and six equivalent Ga atoms to form UU6Ga6 cuboctahedra that share corners with eighteen equivalent UU6Ga6 cuboctahedra, edges with six equivalent UU6Ga6 cuboctahedra, edges with twelve equivalent GaU6Ga6 cuboctahedra, faces with eight equivalent UU6Ga6 cuboctahedra, and faces with twelve equivalent GaU6Ga6 cuboctahedra. All U–U bond lengths are 2.93 Å. All U–Ga bond lengths are 3.13 Å. Ga is bonded to six equivalent U and six equivalent Ga atoms to form GaU6Ga6 cuboctahedra that share corners with eighteen equivalent GaU6Ga6 cuboctahedra, edges with six equivalent GaU6Ga6 cuboctahedra, edges with twelve equivalent UU6Ga6 cuboctahedra, faces with eight equivalent GaU6Ga6 cuboctahedra, and faces with twelve equivalent UU6Ga6 cuboctahedra. All Ga–Ga bond lengths are 2.93 Å.
DOI: 10.17188/1313659
title: Materials Data on Zn2PdAu by Materials Project

description: PdAuZn2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pd is bonded in a body-centered cubic geometry to eight equivalent Zn atoms. All Pd–Zn bond lengths are 2.71 Å. Au is bonded in a body-centered cubic geometry to eight equivalent Zn atoms. All Au–Zn bond lengths are 2.71 Å. Zn is bonded in a body-centered cubic geometry to four equivalent Pd and four equivalent Au atoms.
DOI: 10.17188/1313662
title: Materials Data on Na2LiAlP2 by Materials Project

description: Na2LiAlP2 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five P3- atoms. There are a spread of Na–P bond distances ranging from 2.96–3.10 Å. In the second Na1+ site, Na1+ is bonded to five P3- atoms to form distorted NaP5 trigonal bipyramids that share corners with six equivalent LiP4 tetrahedra, corners with six equivalent AlP4 tetrahedra, corners with four equivalent NaP5 trigonal bipyramids, edges with two equivalent LiP4 tetrahedra, edges with two equivalent AlP4 tetrahedra, and edges with two equivalent NaP5 trigonal bipyramids. There are a spread of Na–P bond distances ranging from 2.97–3.09 Å. Li1+ is bonded to four P3- atoms to form LiP4 tetrahedra that share corners with two equivalent LiP4 tetrahedra, corners with two equivalent AlP4 tetrahedra, corners with six equivalent NaP5 trigonal bipyramids, an edgeedge with one LiP4 tetrahedra, edges with three equivalent AlP4 tetrahedra, and edges with two equivalent NaP5 trigonal bipyramids. There are two shorter (2.52 Å) and two longer (2.58 Å) Li–P bond lengths. Al3+ is bonded to four P3- atoms to form AlP4 tetrahedra that share corners with two equivalent LiP4 tetrahedra, corners with two equivalent AlP4 tetrahedra, corners with six equivalent NaP5 trigonal bipyramids, an edgeedge with one AlP4 tetrahedra, edges with three equivalent LiP4 tetrahedra, and edges with two equivalent NaP5 trigonal bipyramids. There are two shorter (2.41 Å) and two longer (2.44 Å) Al–P bond lengths. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded in a 9-coordinate geometry to five Na1+, two equivalent Li1+, and two equivalent Al3+ atoms. In the second P3- site, P3- is bonded in a 9-coordinate geometry to five Na1+, two equivalent Li1+, and two equivalent Al3+ atoms.
DOI: 10.17188/1313663
title: Materials Data on ZnPb3 by Materials Project

description: ZnPb3 is beta-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Zn is bonded to twelve equivalent Pb atoms to form distorted ZnPb12 cuboctahedra that share corners with six equivalent ZnPb12 cuboctahedra, corners with twelve equivalent PbZn4Pb8 cuboctahedra, edges with eighteen equivalent PbZn4Pb8 cuboctahedra, faces with eight equivalent ZnPb12 cuboctahedra, and faces with twelve equivalent PbZn4Pb8 cuboctahedra. There are six shorter (3.40 Å) and six longer (3.43 Å) Zn–Pb bond lengths. Pb is bonded to four equivalent Zn and eight equivalent Pb atoms to form distorted PbZn4Pb8 cuboctahedra that share corners with four equivalent ZnPb12 cuboctahedra, corners with fourteen equivalent PbZn4Pb8 cuboctahedra, edges with six equivalent ZnPb12 cuboctahedra, edges with twelve equivalent PbZn4Pb8 cuboctahedra, faces with four equivalent ZnPb12 cuboctahedra, and faces with sixteen equivalent PbZn4Pb8 cuboctahedra. There are a spread of Pb–Pb bond distances ranging from 3.35–3.52 Å.
DOI: 10.17188/1313664
title: Materials Data on TmBi3 by Materials Project

description: TmBi3 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Tm is bonded to twelve Bi atoms to form TmBi12 cuboctahedra that share corners with four equivalent TmBi12 cuboctahedra, edges with eight equivalent TmBi12 cuboctahedra, edges with sixteen equivalent BiTm4Bi8 cuboctahedra, faces with four equivalent TmBi12 cuboctahedra, and faces with eight equivalent BiTm4Bi8 cuboctahedra. There are four shorter (3.31 Å) and eight longer (3.61 Å) Tm–Bi bond lengths. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded to four equivalent Tm and eight Bi atoms to form distorted BiTm4Bi8 cuboctahedra that share corners with twelve equivalent BiTm4Bi8 cuboctahedra, edges with eight equivalent TmBi12 cuboctahedra, edges with eight equivalent BiTm4Bi8 cuboctahedra, faces with four equivalent TmBi12 cuboctahedra, and faces with ten equivalent BiTm4Bi8 cuboctahedra. There are four shorter (3.31 Å) and four longer (3.61 Å) Bi–Bi bond lengths. In the second Bi site, Bi is bonded in a square co-planar geometry to four equivalent Tm and eight equivalent Bi atoms.
DOI: 10.17188/1313665
title: Materials Data on ZnPd3 by Materials Project

description: Pd3Zn is Uranium Silicide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Pd is bonded to eight equivalent Pd and four equivalent Zn atoms to form distorted PdZn4Pd8 cuboctahedra that share corners with four equivalent ZnPd12 cuboctahedra, corners with fourteen equivalent PdZn4Pd8 cuboctahedra, edges with six equivalent ZnPd12 cuboctahedra, edges with twelve equivalent PdZn4Pd8 cuboctahedra, faces with four equivalent ZnPd12 cuboctahedra, and faces with sixteen equivalent PdZn4Pd8 cuboctahedra. There are a spread of Pd–Pd bond distances ranging from 2.76–2.82 Å. There are two shorter (2.76 Å) and two longer (2.79 Å) Pd–Zn bond lengths. Zn is bonded to twelve equivalent Pd atoms to form ZnPd12 cuboctahedra that share corners with six equivalent ZnPd12 cuboctahedra, corners with twelve equivalent PdZn4Pd8 cuboctahedra, edges with eighteen equivalent PdZn4Pd8 cuboctahedra, faces with eight equivalent ZnPd12 cuboctahedra, and faces with twelve equivalent PdZn4Pd8 cuboctahedra.
DOI: 10.17188/1313666
title: Materials Data on ZnN by Materials Project

description: ZnN is Wurtzite structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Zn2+ is bonded to four equivalent N2- atoms to form corner-sharing ZnN4 tetrahedra. There is one shorter (1.98 Å) and three longer (2.00 Å) Zn–N bond length. N2- is bonded to four equivalent Zn2+ atoms to form corner-sharing NZn4 tetrahedra.
DOI: 10.17188/1313667
title: Materials Data on SrSiPt by Materials Project

description: SrPtSi crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Sr2+ is bonded in a 4-coordinate geometry to four equivalent Si4- atoms. There are one shorter (3.31 Å) and three longer (3.38 Å) Sr–Si bond lengths. Pt2+ is bonded in a trigonal planar geometry to three equivalent Si4- atoms. All Pt–Si bond lengths are 2.37 Å. Si4- is bonded in a 3-coordinate geometry to four equivalent Sr2+ and three equivalent Pt2+ atoms.
DOI: 10.17188/1313668
title: Materials Data on ZnSn3 by Materials Project

description: ZnSn3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Zn is bonded to twelve equivalent Sn atoms to form ZnSn12 cuboctahedra that share corners with six equivalent ZnSn12 cuboctahedra, corners with twelve equivalent SnZn4Sn8 cuboctahedra, edges with eighteen equivalent SnZn4Sn8 cuboctahedra, faces with eight equivalent ZnSn12 cuboctahedra, and faces with twelve equivalent SnZn4Sn8 cuboctahedra. There are six shorter (3.29 Å) and six longer (3.31 Å) Zn–Sn bond lengths. Sn is bonded to four equivalent Zn and eight equivalent Sn atoms to form distorted SnZn4Sn8 cuboctahedra that share corners with four equivalent ZnSn12 cuboctahedra, corners with fourteen equivalent SnZn4Sn8 cuboctahedra, edges with six equivalent ZnSn12 cuboctahedra, edges with twelve equivalent SnZn4Sn8 cuboctahedra, faces with four equivalent ZnSn12 cuboctahedra, and faces with sixteen equivalent SnZn4Sn8 cuboctahedra. There are a spread of Sn–Sn bond distances ranging from 3.24–3.34 Å.
DOI: 10.17188/1313669
title: Materials Data on TmMg3 by Materials Project

description: Mg3Tm is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to eight Mg and four equivalent Tm atoms to form MgTm4Mg8 cuboctahedra that share corners with four equivalent TmMg12 cuboctahedra, corners with fourteen MgTm4Mg8 cuboctahedra, edges with six equivalent TmMg12 cuboctahedra, edges with twelve MgTm4Mg8 cuboctahedra, faces with four equivalent TmMg12 cuboctahedra, and faces with sixteen MgTm4Mg8 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.20–3.37 Å. There are two shorter (3.24 Å) and two longer (3.31 Å) Mg–Tm bond lengths. In the second Mg site, Mg is bonded to eight equivalent Mg and four equivalent Tm atoms to form MgTm4Mg8 cuboctahedra that share corners with four equivalent TmMg12 cuboctahedra, corners with fourteen MgTm4Mg8 cuboctahedra, edges with six equivalent TmMg12 cuboctahedra, edges with twelve equivalent MgTm4Mg8 cuboctahedra, faces with four equivalent TmMg12 cuboctahedra, and faces with sixteen MgTm4Mg8 cuboctahedra. There are two shorter (3.24 Å) and two longer (3.31 Å) Mg–Tm bond lengths. Tm is bonded to twelve Mg atoms to form TmMg12 cuboctahedra that share corners with six equivalent TmMg12 cuboctahedra, corners with twelve MgTm4Mg8 cuboctahedra, edges with eighteen MgTm4Mg8 cuboctahedra, faces with eight equivalent TmMg12 cuboctahedra, and faces with twelve MgTm4Mg8 cuboctahedra.
DOI: 10.17188/1313670
title: Materials Data on TbSmHg2 by Materials Project

description: TbSmHg2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Tb is bonded in a body-centered cubic geometry to eight equivalent Hg atoms. All Tb–Hg bond lengths are 3.27 Å. Sm is bonded in a body-centered cubic geometry to eight equivalent Hg atoms. All Sm–Hg bond lengths are 3.27 Å. Hg is bonded in a body-centered cubic geometry to four equivalent Tb and four equivalent Sm atoms.
DOI: 10.17188/1313671
title: Materials Data on DyYAl2 by Materials Project

description: DyYAl2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Dy is bonded in a body-centered cubic geometry to eight equivalent Al atoms. All Dy–Al bond lengths are 3.12 Å. Y is bonded in a body-centered cubic geometry to eight equivalent Al atoms. All Y–Al bond lengths are 3.12 Å. Al is bonded in a body-centered cubic geometry to four equivalent Dy and four equivalent Y atoms.
DOI: 10.17188/1313672
title: Materials Data on DyYAg2 by Materials Project

description: DyYAg2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Dy is bonded in a body-centered cubic geometry to eight equivalent Ag atoms. All Dy–Ag bond lengths are 3.16 Å. Y is bonded in a body-centered cubic geometry to eight equivalent Ag atoms. All Y–Ag bond lengths are 3.16 Å. Ag is bonded in a body-centered cubic geometry to four equivalent Dy and four equivalent Y atoms.
DOI: 10.17188/1313673
title: Materials Data on YErRu2 by Materials Project

description: ErYRu2 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 Ru atoms. All Er–Ru bond lengths are 2.94 Å. Y is bonded in a body-centered cubic geometry to eight equivalent Ru atoms. All Y–Ru bond lengths are 2.94 Å. Ru is bonded in a body-centered cubic geometry to four equivalent Er and four equivalent Y atoms.
DOI: 10.17188/1313674
title: Materials Data on Zn3Ge by Materials Project

description: Zn3Ge is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Zn sites. In the first Zn site, Zn is bonded to eight Zn and four equivalent Ge atoms to form ZnZn8Ge4 cuboctahedra that share corners with twelve equivalent ZnZn8Ge4 cuboctahedra, edges with eight equivalent GeZn12 cuboctahedra, edges with sixteen ZnZn8Ge4 cuboctahedra, faces with four equivalent GeZn12 cuboctahedra, and faces with fourteen ZnZn8Ge4 cuboctahedra. There are four shorter (2.82 Å) and four longer (2.86 Å) Zn–Zn bond lengths. All Zn–Ge bond lengths are 2.86 Å. In the second Zn site, Zn is bonded to eight equivalent Zn and four equivalent Ge atoms to form distorted ZnZn8Ge4 cuboctahedra that share corners with four equivalent ZnZn8Ge4 cuboctahedra, corners with eight equivalent GeZn12 cuboctahedra, edges with twenty-four ZnZn8Ge4 cuboctahedra, faces with six equivalent GeZn12 cuboctahedra, and faces with twelve ZnZn8Ge4 cuboctahedra. All Zn–Ge bond lengths are 2.82 Å. Ge is bonded to twelve Zn atoms to form GeZn12 cuboctahedra that share corners with four equivalent GeZn12 cuboctahedra, corners with eight equivalent ZnZn8Ge4 cuboctahedra, edges with eight equivalent GeZn12 cuboctahedra, edges with sixteen equivalent ZnZn8Ge4 cuboctahedra, faces with four equivalent GeZn12 cuboctahedra, and faces with fourteen ZnZn8Ge4 cuboctahedra.
DOI: 10.17188/1313675
title: Materials Data on YZr by Materials Project

description: ZrY crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Y is bonded to six equivalent Y and six equivalent Zr atoms to form YY6Zr6 cuboctahedra that share corners with eighteen equivalent YY6Zr6 cuboctahedra, edges with six equivalent YY6Zr6 cuboctahedra, edges with twelve equivalent ZrY6Zr6 cuboctahedra, faces with eight equivalent YY6Zr6 cuboctahedra, and faces with twelve equivalent ZrY6Zr6 cuboctahedra. All Y–Y bond lengths are 3.42 Å. All Y–Zr bond lengths are 3.35 Å. Zr is bonded to six equivalent Y and six equivalent Zr atoms to form ZrY6Zr6 cuboctahedra that share corners with eighteen equivalent ZrY6Zr6 cuboctahedra, edges with six equivalent ZrY6Zr6 cuboctahedra, edges with twelve equivalent YY6Zr6 cuboctahedra, faces with eight equivalent ZrY6Zr6 cuboctahedra, and faces with twelve equivalent YY6Zr6 cuboctahedra. All Zr–Zr bond lengths are 3.42 Å.
DOI: 10.17188/1313676
title: Materials Data on Zn3In by Materials Project

description: Zn3In is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Zn sites. In the first Zn site, Zn is bonded to eight Zn and four equivalent In atoms to form ZnZn8In4 cuboctahedra that share corners with twelve equivalent ZnZn8In4 cuboctahedra, edges with eight equivalent InZn12 cuboctahedra, edges with sixteen ZnZn8In4 cuboctahedra, faces with four equivalent InZn12 cuboctahedra, and faces with fourteen ZnZn8In4 cuboctahedra. There are four shorter (2.94 Å) and four longer (2.98 Å) Zn–Zn bond lengths. All Zn–In bond lengths are 2.94 Å. In the second Zn site, Zn is bonded to eight equivalent Zn and four equivalent In atoms to form ZnZn8In4 cuboctahedra that share corners with four equivalent ZnZn8In4 cuboctahedra, corners with eight equivalent InZn12 cuboctahedra, edges with twenty-four ZnZn8In4 cuboctahedra, faces with six equivalent InZn12 cuboctahedra, and faces with twelve ZnZn8In4 cuboctahedra. All Zn–In bond lengths are 2.98 Å. In is bonded to twelve Zn atoms to form InZn12 cuboctahedra that share corners with four equivalent InZn12 cuboctahedra, corners with eight equivalent ZnZn8In4 cuboctahedra, edges with eight equivalent InZn12 cuboctahedra, edges with sixteen equivalent ZnZn8In4 cuboctahedra, faces with four equivalent InZn12 cuboctahedra, and faces with fourteen ZnZn8In4 cuboctahedra.
DOI: 10.17188/1313677
title: Materials Data on Zn3Ni by Materials Project

description: NiZn3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ni is bonded to twelve Zn atoms to form NiZn12 cuboctahedra that share corners with four equivalent NiZn12 cuboctahedra, corners with eight equivalent ZnZn8Ni4 cuboctahedra, edges with eight equivalent NiZn12 cuboctahedra, edges with sixteen equivalent ZnZn8Ni4 cuboctahedra, faces with four equivalent NiZn12 cuboctahedra, and faces with fourteen ZnZn8Ni4 cuboctahedra. There are four shorter (2.59 Å) and eight longer (2.69 Å) Ni–Zn bond lengths. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded to four equivalent Ni and eight Zn atoms to form ZnZn8Ni4 cuboctahedra that share corners with twelve equivalent ZnZn8Ni4 cuboctahedra, edges with eight equivalent NiZn12 cuboctahedra, edges with sixteen ZnZn8Ni4 cuboctahedra, faces with four equivalent NiZn12 cuboctahedra, and faces with fourteen ZnZn8Ni4 cuboctahedra. There are four shorter (2.59 Å) and four longer (2.69 Å) Zn–Zn bond lengths. In the second Zn site, Zn is bonded to four equivalent Ni and eight equivalent Zn atoms to form distorted ZnZn8Ni4 cuboctahedra that share corners with four equivalent ZnZn8Ni4 cuboctahedra, corners with eight equivalent NiZn12 cuboctahedra, edges with twenty-four ZnZn8Ni4 cuboctahedra, faces with six equivalent NiZn12 cuboctahedra, and faces with twelve ZnZn8Ni4 cuboctahedra.
DOI: 10.17188/1313678
title: Materials Data on SrMg3 by Materials Project

description: SrMg3 is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a distorted body-centered cubic geometry to fourteen Mg atoms. There are a spread of Sr–Mg bond distances ranging from 3.33–3.85 Å. In the second Sr site, Sr is bonded in a distorted body-centered cubic geometry to fourteen Mg atoms. There are a spread of Sr–Mg bond distances ranging from 3.33–3.85 Å. There are three inequivalent Mg sites. In the first Mg site, Mg is bonded in a 8-coordinate geometry to six Sr and eight equivalent Mg atoms. All Mg–Mg bond lengths are 3.33 Å. In the second Mg site, Mg is bonded in a body-centered cubic geometry to four Sr and four Mg atoms. Both Mg–Mg bond lengths are 3.33 Å. In the third Mg site, Mg is bonded in a 8-coordinate geometry to six Sr and eight equivalent Mg atoms.