cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1315307
title: Materials Data on LiHf2Ir by Materials Project

description: LiHf2Ir is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded in a distorted body-centered cubic geometry to eight equivalent Hf and six equivalent Ir atoms. All Li–Hf bond lengths are 2.83 Å. All Li–Ir bond lengths are 3.27 Å. Hf is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Ir atoms. All Hf–Ir bond lengths are 2.83 Å. Ir is bonded in a distorted body-centered cubic geometry to six equivalent Li and eight equivalent Hf atoms.
DOI: 10.17188/1315308
title: Materials Data on LiHg3 by Materials Project

description: LiHg3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Li is bonded to twelve equivalent Hg atoms to form a mixture of face and corner-sharing LiHg12 cuboctahedra. All Li–Hg bond lengths are 3.21 Å. Hg is bonded in a distorted square co-planar geometry to four equivalent Li atoms.
DOI: 10.17188/1315309
title: Materials Data on LiHf2Tc by Materials Project

description: LiHf2Tc is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded in a distorted body-centered cubic geometry to eight equivalent Hf and six equivalent Tc atoms. All Li–Hf bond lengths are 2.84 Å. All Li–Tc bond lengths are 3.28 Å. Hf is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Tc atoms. All Hf–Tc bond lengths are 2.84 Å. Tc is bonded in a distorted body-centered cubic geometry to six equivalent Li and eight equivalent Hf atoms.
DOI: 10.17188/1315310
title: Materials Data on HoSb3 by Materials Project

description: HoSb3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ho3+ is bonded to twelve equivalent Sb1- atoms to form a mixture of face and corner-sharing HoSb12 cuboctahedra. There are six shorter (3.27 Å) and six longer (3.44 Å) Ho–Sb bond lengths. Sb1- is bonded in a 4-coordinate geometry to four equivalent Ho3+ atoms.
DOI: 10.17188/1315314
title: Materials Data on BaAs2Pd by Materials Project

description: BaPdAs2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten As3- atoms. There are a spread of Ba–As bond distances ranging from 3.43–3.53 Å. Pd4+ is bonded in a 5-coordinate geometry to five As3- atoms. There are a spread of Pd–As bond distances ranging from 2.58–2.63 Å. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a 9-coordinate geometry to six equivalent Ba2+, one Pd4+, and two equivalent As3- atoms. Both As–As bond lengths are 2.67 Å. In the second As3- site, As3- is bonded in a 8-coordinate geometry to four equivalent Ba2+ and four equivalent Pd4+ atoms.
DOI: 10.17188/1315315
title: Materials Data on H4CN2O by Materials Project

description: CO(NH2)2 is beta Polonium-like structured and crystallizes in the tetragonal P-42_1m space group. The structure is zero-dimensional and consists of two urea molecules. C4+ is bonded in a trigonal planar geometry to two equivalent N3- and one O2- atom. Both C–N bond lengths are 1.36 Å. The C–O bond length is 1.26 Å. N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.01 Å) and one longer (1.02 Å) N–H bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. O2- is bonded in a single-bond geometry to one C4+ atom.
DOI: 10.17188/1315316
title: Materials Data on HoH2ClO2 by Materials Project

description: HoH2O2Cl crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one HoH2O2Cl sheet oriented in the (0, 0, 1) direction. Ho3+ is bonded in a 6-coordinate geometry to six O2- and two equivalent Cl1- atoms. There are a spread of Ho–O bond distances ranging from 2.33–2.40 Å. Both Ho–Cl bond lengths are 2.86 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ho3+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ho3+ and one H1+ atom. Cl1- is bonded in a distorted L-shaped geometry to two equivalent Ho3+ atoms.
DOI: 10.17188/1315317
title: Materials Data on MgPbO3 by Materials Project

description: MgPbO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mg2+ is bonded to six equivalent O2- atoms to form MgO6 octahedra that share corners with six equivalent MgO6 octahedra and faces with eight equivalent PbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Mg–O bond lengths are 1.99 Å. Pb4+ is bonded to twelve equivalent O2- atoms to form PbO12 cuboctahedra that share corners with twelve equivalent PbO12 cuboctahedra, faces with six equivalent PbO12 cuboctahedra, and faces with eight equivalent MgO6 octahedra. All Pb–O bond lengths are 2.81 Å. O2- is bonded in a linear geometry to two equivalent Mg2+ and four equivalent Pb4+ atoms.
DOI: 10.17188/1315318
title: Materials Data on Hf(VH2)2 by Materials Project

description: HfV2H4 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Hf is bonded in a 8-coordinate geometry to eight equivalent H atoms. All Hf–H bond lengths are 2.04 Å. V is bonded in a distorted rectangular see-saw-like geometry to four equivalent H atoms. There is two shorter (1.80 Å) and two longer (1.83 Å) V–H bond length. H is bonded to two equivalent Hf and two equivalent V atoms to form a mixture of edge and corner-sharing HHf2V2 tetrahedra.
DOI: 10.17188/1315319
title: Materials Data on Hf3Au by Materials Project

description: Hf3Au is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Hf is bonded in a distorted square co-planar geometry to four equivalent Au atoms. All Hf–Au bond lengths are 3.08 Å. Au is bonded to twelve equivalent Hf atoms to form a mixture of face and corner-sharing AuHf12 cuboctahedra.
DOI: 10.17188/1315320
title: Materials Data on LiDyO2 by Materials Project

description: LiDyO2 is Ilmenite-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with six equivalent DyO6 octahedra, corners with two equivalent LiO4 tetrahedra, edges with three equivalent DyO6 octahedra, and edges with two equivalent LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 6–75°. There are a spread of Li–O bond distances ranging from 1.94–2.17 Å. Dy3+ is bonded to six O2- atoms to form DyO6 octahedra that share corners with four equivalent DyO6 octahedra, corners with six equivalent LiO4 tetrahedra, edges with four equivalent DyO6 octahedra, and edges with three equivalent LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Dy–O bond distances ranging from 2.22–2.42 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and three equivalent Dy3+ atoms to form distorted OLiDy3 trigonal pyramids that share corners with six equivalent OLi3Dy3 octahedra, corners with six equivalent OLiDy3 trigonal pyramids, and edges with three equivalent OLi3Dy3 octahedra. The corner-sharing octahedra tilt angles range from 0–82°. In the second O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Dy3+ atoms to form distorted OLi3Dy3 octahedra that share corners with six equivalent OLiDy3 trigonal pyramids, edges with six equivalent OLi3Dy3 octahedra, and edges with three equivalent OLiDy3 trigonal pyramids.
DOI: 10.17188/1315321
title: Materials Data on PrBiO3 by Materials Project

description: PrBiO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Pr3+ is bonded to twelve equivalent O2- atoms to form distorted PrO12 cuboctahedra that share corners with twelve equivalent PrO12 cuboctahedra, faces with six equivalent PrO12 cuboctahedra, and faces with eight equivalent BiO6 octahedra. All Pr–O bond lengths are 3.15 Å. Bi3+ is bonded to six equivalent O2- atoms to form BiO6 octahedra that share corners with six equivalent BiO6 octahedra and faces with eight equivalent PrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Bi–O bond lengths are 2.22 Å. O2- is bonded in a linear geometry to four equivalent Pr3+ and two equivalent Bi3+ atoms.
DOI: 10.17188/1315322
title: Materials Data on MgPa3 by Materials Project

description: MgPa3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Mg is bonded to twelve Pa atoms to form MgPa12 cuboctahedra that share corners with four equivalent MgPa12 cuboctahedra, corners with eight equivalent PaMg4Pa8 cuboctahedra, edges with eight equivalent MgPa12 cuboctahedra, edges with sixteen equivalent PaMg4Pa8 cuboctahedra, faces with four equivalent MgPa12 cuboctahedra, and faces with fourteen PaMg4Pa8 cuboctahedra. All Mg–Pa bond lengths are 3.24 Å. There are two inequivalent Pa sites. In the first Pa site, Pa is bonded to four equivalent Mg and eight equivalent Pa atoms to form PaMg4Pa8 cuboctahedra that share corners with four equivalent PaMg4Pa8 cuboctahedra, corners with eight equivalent MgPa12 cuboctahedra, edges with twenty-four PaMg4Pa8 cuboctahedra, faces with six equivalent MgPa12 cuboctahedra, and faces with twelve PaMg4Pa8 cuboctahedra. All Pa–Pa bond lengths are 3.24 Å. In the second Pa site, Pa is bonded to four equivalent Mg and eight Pa atoms to form PaMg4Pa8 cuboctahedra that share corners with twelve equivalent PaMg4Pa8 cuboctahedra, edges with eight equivalent MgPa12 cuboctahedra, edges with sixteen PaMg4Pa8 cuboctahedra, faces with four equivalent MgPa12 cuboctahedra, and faces with fourteen PaMg4Pa8 cuboctahedra. All Pa–Pa bond lengths are 3.24 Å.
DOI: 10.17188/1315323
title: Materials Data on LiEr2In by Materials Project

description: LiEr2In is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded in a body-centered cubic geometry to eight equivalent Er atoms. All Li–Er bond lengths are 3.20 Å. Er is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent In atoms. All Er–In bond lengths are 3.20 Å. In is bonded in a body-centered cubic geometry to eight equivalent Er atoms.
DOI: 10.17188/1315324
title: Materials Data on LiEr2Tl by Materials Project

description: LiEr2Tl is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded in a body-centered cubic geometry to eight equivalent Er atoms. All Li–Er bond lengths are 3.21 Å. Er is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Tl atoms. All Er–Tl bond lengths are 3.21 Å. Tl is bonded in a body-centered cubic geometry to eight equivalent Er atoms.
DOI: 10.17188/1315326
title: Materials Data on Nd3Zr by Materials Project

description: Nd3Zr is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Nd is bonded to eight equivalent Nd and four equivalent Zr atoms to form NdNd8Zr4 cuboctahedra that share corners with four equivalent ZrNd12 cuboctahedra, corners with fourteen equivalent NdNd8Zr4 cuboctahedra, edges with six equivalent ZrNd12 cuboctahedra, edges with twelve equivalent NdNd8Zr4 cuboctahedra, faces with four equivalent ZrNd12 cuboctahedra, and faces with sixteen equivalent NdNd8Zr4 cuboctahedra. There are a spread of Nd–Nd bond distances ranging from 3.47–3.68 Å. There are two shorter (3.51 Å) and two longer (3.57 Å) Nd–Zr bond lengths. Zr is bonded to twelve equivalent Nd atoms to form ZrNd12 cuboctahedra that share corners with six equivalent ZrNd12 cuboctahedra, corners with twelve equivalent NdNd8Zr4 cuboctahedra, edges with eighteen equivalent NdNd8Zr4 cuboctahedra, faces with eight equivalent ZrNd12 cuboctahedra, and faces with twelve equivalent NdNd8Zr4 cuboctahedra.
DOI: 10.17188/1315327
title: Materials Data on NiAg3 by Materials Project

description: Ni1Ag3 is alpha La-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ni is bonded to twelve Ag atoms to form NiAg12 cuboctahedra that share corners with four equivalent NiAg12 cuboctahedra, corners with eight equivalent AgNi4Ag8 cuboctahedra, edges with eight equivalent NiAg12 cuboctahedra, edges with sixteen equivalent AgNi4Ag8 cuboctahedra, faces with four equivalent NiAg12 cuboctahedra, and faces with fourteen AgNi4Ag8 cuboctahedra. There are eight shorter (2.83 Å) and four longer (2.84 Å) Ni–Ag bond lengths. There are two inequivalent Ag sites. In the first Ag site, Ag is bonded to four equivalent Ni and eight Ag atoms to form AgNi4Ag8 cuboctahedra that share corners with twelve equivalent AgNi4Ag8 cuboctahedra, edges with eight equivalent NiAg12 cuboctahedra, edges with sixteen AgNi4Ag8 cuboctahedra, faces with four equivalent NiAg12 cuboctahedra, and faces with fourteen AgNi4Ag8 cuboctahedra. There are four shorter (2.83 Å) and four longer (2.84 Å) Ag–Ag bond lengths. In the second Ag site, Ag is bonded to four equivalent Ni and eight equivalent Ag atoms to form AgNi4Ag8 cuboctahedra that share corners with four equivalent AgNi4Ag8 cuboctahedra, corners with eight equivalent NiAg12 cuboctahedra, edges with twenty-four AgNi4Ag8 cuboctahedra, faces with six equivalent NiAg12 cuboctahedra, and faces with twelve AgNi4Ag8 cuboctahedra.
DOI: 10.17188/1315328
title: Materials Data on NiAsO3 by Materials Project

description: NiAsO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ni1+ is bonded to six equivalent O2- atoms to form NiO6 octahedra that share corners with six equivalent NiO6 octahedra and faces with eight equivalent AsO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ni–O bond lengths are 1.85 Å. As5+ is bonded to twelve equivalent O2- atoms to form distorted AsO12 cuboctahedra that share corners with twelve equivalent AsO12 cuboctahedra, faces with six equivalent AsO12 cuboctahedra, and faces with eight equivalent NiO6 octahedra. All As–O bond lengths are 2.61 Å. O2- is bonded in a linear geometry to two equivalent Ni1+ and four equivalent As5+ atoms.
DOI: 10.17188/1315330
title: Materials Data on Na3Au by Materials Project

description: Na3Au is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded to four equivalent Na and four equivalent Au atoms to form distorted NaNa4Au4 tetrahedra that share corners with eight equivalent NaNa8Au4 cuboctahedra, corners with eight equivalent NaNa4Au4 tetrahedra, edges with four equivalent NaNa8Au4 cuboctahedra, edges with twelve equivalent NaNa4Au4 tetrahedra, and faces with six equivalent NaNa4Au4 tetrahedra. All Na–Na bond lengths are 3.19 Å. All Na–Au bond lengths are 3.19 Å. In the second Na site, Na is bonded to eight equivalent Na and four equivalent Au atoms to form NaNa8Au4 cuboctahedra that share corners with four equivalent NaNa8Au4 cuboctahedra, corners with sixteen equivalent NaNa4Au4 tetrahedra, edges with eight equivalent NaNa8Au4 cuboctahedra, edges with eight equivalent NaNa4Au4 tetrahedra, and faces with four equivalent NaNa8Au4 cuboctahedra. All Na–Au bond lengths are 3.61 Å. Au is bonded in a distorted body-centered cubic geometry to twelve Na atoms.
DOI: 10.17188/1315331
title: Materials Data on NaMg3 by Materials Project

description: NaMg3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Na is bonded to twelve Mg atoms to form NaMg12 cuboctahedra that share corners with four equivalent NaMg12 cuboctahedra, corners with eight equivalent MgNa4Mg8 cuboctahedra, edges with eight equivalent NaMg12 cuboctahedra, edges with sixteen equivalent MgNa4Mg8 cuboctahedra, faces with four equivalent NaMg12 cuboctahedra, and faces with fourteen MgNa4Mg8 cuboctahedra. There are eight shorter (3.28 Å) and four longer (3.34 Å) Na–Mg bond lengths. There are two inequivalent Mg sites. In the first Mg site, Mg is bonded to four equivalent Na and eight equivalent Mg atoms to form MgNa4Mg8 cuboctahedra that share corners with four equivalent MgNa4Mg8 cuboctahedra, corners with eight equivalent NaMg12 cuboctahedra, edges with twenty-four MgNa4Mg8 cuboctahedra, faces with six equivalent NaMg12 cuboctahedra, and faces with twelve MgNa4Mg8 cuboctahedra. All Mg–Mg bond lengths are 3.28 Å. In the second Mg site, Mg is bonded to four equivalent Na and eight Mg atoms to form distorted MgNa4Mg8 cuboctahedra that share corners with twelve equivalent MgNa4Mg8 cuboctahedra, edges with eight equivalent NaMg12 cuboctahedra, edges with sixteen MgNa4Mg8 cuboctahedra, faces with four equivalent NaMg12 cuboctahedra, and faces with fourteen MgNa4Mg8 cuboctahedra. All Mg–Mg bond lengths are 3.34 Å.
DOI: 10.17188/1315333
title: Materials Data on NiAg3 by Materials Project

description: Ni1Ag3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ni is bonded to twelve equivalent Ag atoms to form NiAg12 cuboctahedra that share corners with twelve equivalent NiAg12 cuboctahedra, edges with twenty-four equivalent AgNi4Ag8 cuboctahedra, faces with six equivalent NiAg12 cuboctahedra, and faces with twelve equivalent AgNi4Ag8 cuboctahedra. All Ni–Ag bond lengths are 2.83 Å. Ag is bonded to four equivalent Ni and eight equivalent Ag atoms to form AgNi4Ag8 cuboctahedra that share corners with twelve equivalent AgNi4Ag8 cuboctahedra, edges with eight equivalent NiAg12 cuboctahedra, edges with sixteen equivalent AgNi4Ag8 cuboctahedra, faces with four equivalent NiAg12 cuboctahedra, and faces with fourteen equivalent AgNi4Ag8 cuboctahedra. All Ag–Ag bond lengths are 2.83 Å.
DOI: 10.17188/1315335
title: Materials Data on NiGe3 by Materials Project

description: NiGe3 is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ni is bonded to twelve Ge atoms to form NiGe12 cuboctahedra that share corners with four equivalent NiGe12 cuboctahedra, corners with eight equivalent GeNi4Ge8 cuboctahedra, edges with eight equivalent NiGe12 cuboctahedra, edges with sixteen equivalent GeNi4Ge8 cuboctahedra, faces with four equivalent NiGe12 cuboctahedra, and faces with fourteen GeNi4Ge8 cuboctahedra. There are eight shorter (2.82 Å) and four longer (2.90 Å) Ni–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded to four equivalent Ni and eight Ge atoms to form GeNi4Ge8 cuboctahedra that share corners with twelve equivalent GeNi4Ge8 cuboctahedra, edges with eight equivalent NiGe12 cuboctahedra, edges with sixteen GeNi4Ge8 cuboctahedra, faces with four equivalent NiGe12 cuboctahedra, and faces with fourteen GeNi4Ge8 cuboctahedra. There are four shorter (2.82 Å) and four longer (2.90 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded to four equivalent Ni and eight equivalent Ge atoms to form GeNi4Ge8 cuboctahedra that share corners with four equivalent GeNi4Ge8 cuboctahedra, corners with eight equivalent NiGe12 cuboctahedra, edges with twenty-four GeNi4Ge8 cuboctahedra, faces with six equivalent NiGe12 cuboctahedra, and faces with twelve GeNi4Ge8 cuboctahedra.
DOI: 10.17188/1315337
title: Materials Data on NaMgO3 by Materials Project

description: NaMgO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Na is bonded to twelve equivalent O atoms to form NaO12 cuboctahedra that share corners with twelve equivalent NaO12 cuboctahedra, faces with six equivalent NaO12 cuboctahedra, and faces with eight equivalent MgO6 octahedra. All Na–O bond lengths are 2.84 Å. Mg is bonded to six equivalent O atoms to form MgO6 octahedra that share corners with six equivalent MgO6 octahedra and faces with eight equivalent NaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Mg–O bond lengths are 2.01 Å. O is bonded in a distorted linear geometry to four equivalent Na and two equivalent Mg atoms.
DOI: 10.17188/1315339
title: Materials Data on Ge3F by Materials Project

description: (Ge)6F2 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of four hydrofluoric acid molecules and one Ge framework. In the Ge framework, there are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 4-coordinate geometry to four equivalent Ge atoms. All Ge–Ge bond lengths are 2.77 Å. In the second Ge site, Ge is bonded in a body-centered cubic geometry to eight equivalent Ge atoms.
DOI: 10.17188/1315340
title: Materials Data on NiAu3 by Materials Project

description: Au3Ni is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ni3+ is bonded to twelve equivalent Au1- atoms to form NiAu12 cuboctahedra that share corners with twelve equivalent NiAu12 cuboctahedra, edges with twenty-four equivalent AuNi4Au8 cuboctahedra, faces with six equivalent NiAu12 cuboctahedra, and faces with twelve equivalent AuNi4Au8 cuboctahedra. All Ni–Au bond lengths are 2.85 Å. Au1- is bonded to four equivalent Ni3+ and eight equivalent Au1- atoms to form distorted AuNi4Au8 cuboctahedra that share corners with twelve equivalent AuNi4Au8 cuboctahedra, edges with eight equivalent NiAu12 cuboctahedra, edges with sixteen equivalent AuNi4Au8 cuboctahedra, faces with four equivalent NiAu12 cuboctahedra, and faces with fourteen equivalent AuNi4Au8 cuboctahedra. All Au–Au bond lengths are 2.85 Å.
DOI: 10.17188/1315341
title: Materials Data on LiEr2Ga by Materials Project

description: LiEr2Ga is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded in a body-centered cubic geometry to eight equivalent Er atoms. All Li–Er bond lengths are 3.09 Å. Er is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Ga atoms. All Er–Ga bond lengths are 3.09 Å. Ga is bonded in a body-centered cubic geometry to eight equivalent Er atoms.
DOI: 10.17188/1315343
title: Materials Data on Pm3Sc by Materials Project

description: Pm3Sc is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Pm is bonded to eight equivalent Pm and four equivalent Sc atoms to form distorted PmPm8Sc4 cuboctahedra that share corners with four equivalent ScPm12 cuboctahedra, corners with fourteen equivalent PmPm8Sc4 cuboctahedra, edges with six equivalent ScPm12 cuboctahedra, edges with twelve equivalent PmPm8Sc4 cuboctahedra, faces with four equivalent ScPm12 cuboctahedra, and faces with sixteen equivalent PmPm8Sc4 cuboctahedra. There are a spread of Pm–Pm bond distances ranging from 3.54–3.67 Å. There are two shorter (3.52 Å) and two longer (3.61 Å) Pm–Sc bond lengths. Sc is bonded to twelve equivalent Pm atoms to form ScPm12 cuboctahedra that share corners with six equivalent ScPm12 cuboctahedra, corners with twelve equivalent PmPm8Sc4 cuboctahedra, edges with eighteen equivalent PmPm8Sc4 cuboctahedra, faces with eight equivalent ScPm12 cuboctahedra, and faces with twelve equivalent PmPm8Sc4 cuboctahedra.