cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1314286
title: Materials Data on KErO3 by Materials Project

description: KErO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. K is bonded to twelve equivalent O atoms to form KO12 cuboctahedra that share corners with twelve equivalent KO12 cuboctahedra, faces with six equivalent KO12 cuboctahedra, and faces with eight equivalent ErO6 octahedra. All K–O bond lengths are 3.13 Å. Er is bonded to six equivalent O atoms to form ErO6 octahedra that share corners with six equivalent ErO6 octahedra and faces with eight equivalent KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Er–O bond lengths are 2.21 Å. O is bonded in a distorted linear geometry to four equivalent K and two equivalent Er atoms.
DOI: 10.17188/1314287
title: Materials Data on LiHoPd2 by Materials Project

description: LiHoPd2 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 Pd atoms. All Li–Pd bond lengths are 2.87 Å. Ho is bonded in a body-centered cubic geometry to eight equivalent Pd atoms. All Ho–Pd bond lengths are 2.87 Å. Pd is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Ho atoms.
DOI: 10.17188/1314288
title: Materials Data on PdAu3 by Materials Project

description: PdAu3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Pd is bonded to twelve equivalent Au atoms to form PdAu12 cuboctahedra that share corners with twelve equivalent PdAu12 cuboctahedra, edges with twenty-four equivalent AuPd4Au8 cuboctahedra, faces with six equivalent PdAu12 cuboctahedra, and faces with twelve equivalent AuPd4Au8 cuboctahedra. All Pd–Au bond lengths are 2.91 Å. Au is bonded to four equivalent Pd and eight equivalent Au atoms to form AuPd4Au8 cuboctahedra that share corners with twelve equivalent AuPd4Au8 cuboctahedra, edges with eight equivalent PdAu12 cuboctahedra, edges with sixteen equivalent AuPd4Au8 cuboctahedra, faces with four equivalent PdAu12 cuboctahedra, and faces with fourteen equivalent AuPd4Au8 cuboctahedra. All Au–Au bond lengths are 2.91 Å.
DOI: 10.17188/1314289
title: Materials Data on PdN by Materials Project

description: PdN is Zincblende, Sphalerite structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Pd2+ is bonded to four equivalent N2- atoms to form corner-sharing PdN4 tetrahedra. All Pd–N bond lengths are 2.06 Å. N2- is bonded to four equivalent Pd2+ atoms to form corner-sharing NPd4 tetrahedra.
DOI: 10.17188/1314290
title: Materials Data on PdAu3 by Materials Project

description: PdAu3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Pd is bonded to twelve Au atoms to form PdAu12 cuboctahedra that share corners with four equivalent PdAu12 cuboctahedra, corners with eight equivalent AuPd4Au8 cuboctahedra, edges with eight equivalent PdAu12 cuboctahedra, edges with sixteen equivalent AuPd4Au8 cuboctahedra, faces with four equivalent PdAu12 cuboctahedra, and faces with fourteen AuPd4Au8 cuboctahedra. There are eight shorter (2.91 Å) and four longer (2.93 Å) Pd–Au bond lengths. There are two inequivalent Au sites. In the first Au site, Au is bonded to four equivalent Pd and eight Au atoms to form distorted AuPd4Au8 cuboctahedra that share corners with twelve equivalent AuPd4Au8 cuboctahedra, edges with eight equivalent PdAu12 cuboctahedra, edges with sixteen AuPd4Au8 cuboctahedra, faces with four equivalent PdAu12 cuboctahedra, and faces with fourteen AuPd4Au8 cuboctahedra. There are four shorter (2.91 Å) and four longer (2.93 Å) Au–Au bond lengths. In the second Au site, Au is bonded to four equivalent Pd and eight equivalent Au atoms to form AuPd4Au8 cuboctahedra that share corners with four equivalent AuPd4Au8 cuboctahedra, corners with eight equivalent PdAu12 cuboctahedra, edges with twenty-four AuPd4Au8 cuboctahedra, faces with six equivalent PdAu12 cuboctahedra, and faces with twelve AuPd4Au8 cuboctahedra.
DOI: 10.17188/1314291
title: Materials Data on LiHo2Al by Materials Project

description: LiHo2Al 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 Ho atoms. All Li–Ho bond lengths are 3.14 Å. Ho is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Al atoms. All Ho–Al bond lengths are 3.14 Å. Al is bonded in a body-centered cubic geometry to eight equivalent Ho atoms.
DOI: 10.17188/1314292
title: Materials Data on Pa2SbTe by Materials Project

description: Pa2SbTe is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pa is bonded in a body-centered cubic geometry to four equivalent Sb and four equivalent Te atoms. All Pa–Sb bond lengths are 3.22 Å. All Pa–Te bond lengths are 3.22 Å. Sb is bonded in a body-centered cubic geometry to eight equivalent Pa atoms. Te is bonded in a body-centered cubic geometry to eight equivalent Pa atoms.
DOI: 10.17188/1314293
title: Materials Data on La2ZnGa by Materials Project

description: La2ZnGa is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. La is bonded in a body-centered cubic geometry to four equivalent Zn and four equivalent Ga atoms. All La–Zn bond lengths are 3.27 Å. All La–Ga bond lengths are 3.27 Å. Zn is bonded in a body-centered cubic geometry to eight equivalent La atoms. Ga is bonded in a body-centered cubic geometry to eight equivalent La atoms.
DOI: 10.17188/1314294
title: Materials Data on HoGa3 by Materials Project

description: HoGa3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Ho sites. In the first Ho site, Ho is bonded to twelve Ga atoms to form HoGa12 cuboctahedra that share corners with six equivalent GaHo4Ga8 cuboctahedra, corners with nine HoGa12 cuboctahedra, edges with twelve equivalent GaHo4Ga8 cuboctahedra, faces with seven HoGa12 cuboctahedra, and faces with nine equivalent GaHo4Ga8 cuboctahedra. There are a spread of Ho–Ga bond distances ranging from 3.01–3.05 Å. In the second Ho site, Ho is bonded to twelve Ga atoms to form HoGa12 cuboctahedra that share corners with twelve HoGa12 cuboctahedra, edges with fifteen GaHo4Ga8 cuboctahedra, faces with six HoGa12 cuboctahedra, and faces with six GaHo4Ga8 cuboctahedra. There are a spread of Ho–Ga bond distances ranging from 2.96–3.05 Å. In the third Ho site, Ho is bonded to twelve Ga atoms to form HoGa12 cuboctahedra that share corners with six equivalent HoGa12 cuboctahedra, corners with twelve equivalent GaHo4Ga8 cuboctahedra, edges with six equivalent GaHo4Ga8 cuboctahedra, faces with six equivalent GaHo4Ga8 cuboctahedra, and faces with eight HoGa12 cuboctahedra. There are six shorter (3.04 Å) and six longer (3.06 Å) Ho–Ga bond lengths. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to four Ho and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.70–2.94 Å. In the second Ga site, Ga is bonded to four Ho and eight Ga atoms to form distorted GaHo4Ga8 cuboctahedra that share corners with two equivalent HoGa12 cuboctahedra, corners with ten GaHo4Ga8 cuboctahedra, edges with seven HoGa12 cuboctahedra, edges with eight equivalent GaHo4Ga8 cuboctahedra, faces with four HoGa12 cuboctahedra, and faces with ten GaHo4Ga8 cuboctahedra. There are a spread of Ga–Ga bond distances ranging from 2.92–3.06 Å. In the third Ga site, Ga is bonded to four Ho and eight Ga atoms to form distorted GaHo4Ga8 cuboctahedra that share corners with four equivalent HoGa12 cuboctahedra, corners with fourteen GaHo4Ga8 cuboctahedra, edges with four equivalent GaHo4Ga8 cuboctahedra, edges with six HoGa12 cuboctahedra, faces with four HoGa12 cuboctahedra, and faces with six GaHo4Ga8 cuboctahedra. All Ga–Ga bond lengths are 3.04 Å.
DOI: 10.17188/1314295
title: Materials Data on Pa3Tc by Materials Project

description: Pa3Tc is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Pa sites. In the first Pa site, Pa is bonded to four equivalent Pa and four equivalent Tc atoms to form a mixture of distorted face, edge, and corner-sharing PaPa4Tc4 tetrahedra. All Pa–Pa bond lengths are 3.06 Å. All Pa–Tc bond lengths are 3.06 Å. In the second Pa site, Pa is bonded in a 8-coordinate geometry to eight equivalent Pa and six equivalent Tc atoms. All Pa–Tc bond lengths are 3.53 Å. Tc is bonded in a distorted body-centered cubic geometry to fourteen Pa atoms.
DOI: 10.17188/1314296
title: Materials Data on PaAl3 by Materials Project

description: PaAl3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Pa is bonded to twelve equivalent Al atoms to form PaAl12 cuboctahedra that share corners with twelve equivalent PaAl12 cuboctahedra, edges with twenty-four equivalent AlPa4Al8 cuboctahedra, faces with six equivalent PaAl12 cuboctahedra, and faces with twelve equivalent AlPa4Al8 cuboctahedra. All Pa–Al bond lengths are 3.05 Å. Al is bonded to four equivalent Pa and eight equivalent Al atoms to form AlPa4Al8 cuboctahedra that share corners with twelve equivalent AlPa4Al8 cuboctahedra, edges with eight equivalent PaAl12 cuboctahedra, edges with sixteen equivalent AlPa4Al8 cuboctahedra, faces with four equivalent PaAl12 cuboctahedra, and faces with fourteen equivalent AlPa4Al8 cuboctahedra. All Al–Al bond lengths are 3.05 Å.
DOI: 10.17188/1314297
title: Materials Data on LaCdO3 by Materials Project

description: LaCdO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. La is bonded to twelve equivalent O atoms to form LaO12 cuboctahedra that share corners with twelve equivalent LaO12 cuboctahedra, faces with six equivalent LaO12 cuboctahedra, and faces with eight equivalent CdO6 octahedra. All La–O bond lengths are 2.96 Å. Cd is bonded to six equivalent O atoms to form CdO6 octahedra that share corners with six equivalent CdO6 octahedra and faces with eight equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cd–O bond lengths are 2.09 Å. O is bonded in a distorted linear geometry to four equivalent La and two equivalent Cd atoms.
DOI: 10.17188/1314298
title: Materials Data on LiLa2Al by Materials Project

description: LiLa2Al 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 La atoms. All Li–La bond lengths are 3.31 Å. La is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Al atoms. All La–Al bond lengths are 3.31 Å. Al is bonded in a body-centered cubic geometry to eight equivalent La atoms.
DOI: 10.17188/1314299
title: Materials Data on Ga3Ge by Materials Project

description: Ga3Ge is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ga is bonded to eight equivalent Ga and four equivalent Ge atoms to form GaGa8Ge4 cuboctahedra that share corners with twelve equivalent GaGa8Ge4 cuboctahedra, edges with eight equivalent GeGa12 cuboctahedra, edges with sixteen equivalent GaGa8Ge4 cuboctahedra, faces with four equivalent GeGa12 cuboctahedra, and faces with fourteen equivalent GaGa8Ge4 cuboctahedra. All Ga–Ga bond lengths are 2.99 Å. All Ga–Ge bond lengths are 2.99 Å. Ge is bonded to twelve equivalent Ga atoms to form GeGa12 cuboctahedra that share corners with twelve equivalent GeGa12 cuboctahedra, edges with twenty-four equivalent GaGa8Ge4 cuboctahedra, faces with six equivalent GeGa12 cuboctahedra, and faces with twelve equivalent GaGa8Ge4 cuboctahedra.
DOI: 10.17188/1314300
title: Materials Data on PaBi3 by Materials Project

description: PaBi3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Pa is bonded to twelve equivalent Bi atoms to form a mixture of face and corner-sharing PaBi12 cuboctahedra. There are six shorter (3.34 Å) and six longer (3.57 Å) Pa–Bi bond lengths. Bi is bonded in a 12-coordinate geometry to four equivalent Pa and eight equivalent Bi atoms. There are a spread of Bi–Bi bond distances ranging from 3.23–3.63 Å.
DOI: 10.17188/1314301
title: Materials Data on PaBO3 by Materials Project

description: PaBO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Pa3+ is bonded to twelve equivalent O2- atoms to form PaO12 cuboctahedra that share corners with twelve equivalent PaO12 cuboctahedra, faces with six equivalent PaO12 cuboctahedra, and faces with eight equivalent BO6 octahedra. All Pa–O bond lengths are 2.56 Å. B3+ is bonded to six equivalent O2- atoms to form BO6 octahedra that share corners with six equivalent BO6 octahedra and faces with eight equivalent PaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All B–O bond lengths are 1.81 Å. O2- is bonded in a distorted linear geometry to four equivalent Pa3+ and two equivalent B3+ atoms.
DOI: 10.17188/1314302
title: Materials Data on Lu3Ga5Ni by Materials Project

description: Lu3NiGa5 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Lu is bonded in a 5-coordinate geometry to one Ni and ten Ga atoms. The Lu–Ni bond length is 2.77 Å. There are four shorter (2.93 Å) and six longer (3.19 Å) Lu–Ga bond lengths. Ni is bonded in a 9-coordinate geometry to three equivalent Lu and six equivalent Ga atoms. All Ni–Ga bond lengths are 2.63 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to six equivalent Lu, two equivalent Ni, and four Ga atoms to form a mixture of distorted face, edge, and corner-sharing GaLu6Ga4Ni2 cuboctahedra. There are two shorter (2.66 Å) and two longer (2.78 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 9-coordinate geometry to six equivalent Lu and three equivalent Ga atoms.
DOI: 10.17188/1314303
title: Materials Data on PmDy3 by Materials Project

description: Dy3Pm is alpha La-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded to eight Dy and four equivalent Pm atoms to form DyPm4Dy8 cuboctahedra that share corners with twelve equivalent DyPm4Dy8 cuboctahedra, edges with eight equivalent PmDy12 cuboctahedra, edges with sixteen DyPm4Dy8 cuboctahedra, faces with four equivalent PmDy12 cuboctahedra, and faces with fourteen DyPm4Dy8 cuboctahedra. All Dy–Dy bond lengths are 3.58 Å. All Dy–Pm bond lengths are 3.58 Å. In the second Dy site, Dy is bonded to eight equivalent Dy and four equivalent Pm atoms to form DyPm4Dy8 cuboctahedra that share corners with four equivalent DyPm4Dy8 cuboctahedra, corners with eight equivalent PmDy12 cuboctahedra, edges with twenty-four DyPm4Dy8 cuboctahedra, faces with six equivalent PmDy12 cuboctahedra, and faces with twelve DyPm4Dy8 cuboctahedra. All Dy–Pm bond lengths are 3.58 Å. Pm is bonded to twelve Dy atoms to form PmDy12 cuboctahedra that share corners with four equivalent PmDy12 cuboctahedra, corners with eight equivalent DyPm4Dy8 cuboctahedra, edges with eight equivalent PmDy12 cuboctahedra, edges with sixteen equivalent DyPm4Dy8 cuboctahedra, faces with four equivalent PmDy12 cuboctahedra, and faces with fourteen DyPm4Dy8 cuboctahedra.
DOI: 10.17188/1314304
title: Materials Data on Lu2PdRh by Materials Project

description: Lu2RhPd is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Lu is bonded in a body-centered cubic geometry to four equivalent Rh and four equivalent Pd atoms. All Lu–Rh bond lengths are 2.94 Å. All Lu–Pd bond lengths are 2.94 Å. Rh is bonded in a body-centered cubic geometry to eight equivalent Lu atoms. Pd is bonded in a body-centered cubic geometry to eight equivalent Lu atoms.
DOI: 10.17188/1314305
title: Materials Data on Ge3Rh by Materials Project

description: RhGe3 is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Rh is bonded to twelve Ge atoms to form RhGe12 cuboctahedra that share corners with four equivalent RhGe12 cuboctahedra, corners with eight equivalent GeGe8Rh4 cuboctahedra, edges with eight equivalent RhGe12 cuboctahedra, edges with sixteen equivalent GeGe8Rh4 cuboctahedra, faces with four equivalent RhGe12 cuboctahedra, and faces with fourteen GeGe8Rh4 cuboctahedra. There are eight shorter (2.83 Å) and four longer (3.00 Å) Rh–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded to four equivalent Rh and eight Ge atoms to form distorted GeGe8Rh4 cuboctahedra that share corners with twelve equivalent GeGe8Rh4 cuboctahedra, edges with eight equivalent RhGe12 cuboctahedra, edges with sixteen GeGe8Rh4 cuboctahedra, faces with four equivalent RhGe12 cuboctahedra, and faces with fourteen GeGe8Rh4 cuboctahedra. There are four shorter (2.83 Å) and four longer (3.00 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded to four equivalent Rh and eight equivalent Ge atoms to form GeGe8Rh4 cuboctahedra that share corners with four equivalent GeGe8Rh4 cuboctahedra, corners with eight equivalent RhGe12 cuboctahedra, edges with twenty-four GeGe8Rh4 cuboctahedra, faces with six equivalent RhGe12 cuboctahedra, and faces with twelve GeGe8Rh4 cuboctahedra.
DOI: 10.17188/1314306
title: Materials Data on Ni3Hg by Materials Project

description: Ni3Hg is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ni is bonded to eight equivalent Ni and four equivalent Hg atoms to form NiNi8Hg4 cuboctahedra that share corners with twelve equivalent NiNi8Hg4 cuboctahedra, edges with eight equivalent HgNi12 cuboctahedra, edges with sixteen equivalent NiNi8Hg4 cuboctahedra, faces with four equivalent HgNi12 cuboctahedra, and faces with fourteen equivalent NiNi8Hg4 cuboctahedra. All Ni–Ni bond lengths are 2.65 Å. All Ni–Hg bond lengths are 2.65 Å. Hg is bonded to twelve equivalent Ni atoms to form HgNi12 cuboctahedra that share corners with twelve equivalent HgNi12 cuboctahedra, edges with twenty-four equivalent NiNi8Hg4 cuboctahedra, faces with six equivalent HgNi12 cuboctahedra, and faces with twelve equivalent NiNi8Hg4 cuboctahedra.
DOI: 10.17188/1314307
title: Materials Data on Lu2CoRh by Materials Project

description: Lu2RhCo is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Lu is bonded in a body-centered cubic geometry to four equivalent Rh and four equivalent Co atoms. All Lu–Rh bond lengths are 2.87 Å. All Lu–Co bond lengths are 2.87 Å. Rh is bonded in a body-centered cubic geometry to eight equivalent Lu atoms. Co is bonded in a body-centered cubic geometry to eight equivalent Lu atoms.
DOI: 10.17188/1314308
title: Materials Data on LaV by Materials Project

description: VLa is Tetraauricupride structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. La is bonded in a body-centered cubic geometry to eight equivalent V atoms. All La–V bond lengths are 3.24 Å. V is bonded in a body-centered cubic geometry to eight equivalent La atoms.
DOI: 10.17188/1314309
title: Materials Data on EuAlO3 by Materials Project

description: EuAlO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Eu3+ is bonded to twelve equivalent O2- atoms to form EuO12 cuboctahedra that share corners with twelve equivalent EuO12 cuboctahedra, faces with six equivalent EuO12 cuboctahedra, and faces with eight equivalent AlO6 octahedra. All Eu–O bond lengths are 2.66 Å. Al3+ is bonded to six equivalent O2- atoms to form AlO6 octahedra that share corners with six equivalent AlO6 octahedra and faces with eight equivalent EuO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Al–O bond lengths are 1.88 Å. O2- is bonded in a distorted linear geometry to four equivalent Eu3+ and two equivalent Al3+ atoms.
DOI: 10.17188/1314310
title: Materials Data on Lu2TlHg by Materials Project

description: Lu2HgTl is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Lu is bonded in a body-centered cubic geometry to four equivalent Hg and four equivalent Tl atoms. All Lu–Hg bond lengths are 3.20 Å. All Lu–Tl bond lengths are 3.20 Å. Hg is bonded in a body-centered cubic geometry to eight equivalent Lu atoms. Tl is bonded in a body-centered cubic geometry to eight equivalent Lu atoms.
DOI: 10.17188/1314311
title: Materials Data on LaNdZn2 by Materials Project

description: NdLaZn2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Nd is bonded in a body-centered cubic geometry to eight equivalent Zn atoms. All Nd–Zn bond lengths are 3.23 Å. La is bonded in a body-centered cubic geometry to eight equivalent Zn atoms. All La–Zn bond lengths are 3.23 Å. Zn is bonded in a body-centered cubic geometry to four equivalent Nd and four equivalent La atoms.
DOI: 10.17188/1314312
title: Materials Data on Ni3H by Materials Project

description: Ni3H is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 8-coordinate geometry to four equivalent Ni and four equivalent H atoms. All Ni–Ni bond lengths are 2.31 Å. All Ni–H bond lengths are 2.31 Å. In the second Ni site, Ni is bonded in a body-centered cubic geometry to eight equivalent Ni atoms. H is bonded in a distorted body-centered cubic geometry to eight equivalent Ni atoms.
DOI: 10.17188/1314313
title: Materials Data on Ni3I by Materials Project

description: Ni3I is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ni sites. In the first Ni site, Ni is bonded to eight Ni and four equivalent I atoms to form distorted NiNi8I4 cuboctahedra that share corners with twelve equivalent NiNi8I4 cuboctahedra, edges with eight equivalent NiNi8I4 cuboctahedra, edges with eight equivalent INi12 cuboctahedra, faces with four equivalent INi12 cuboctahedra, and faces with ten equivalent NiNi8I4 cuboctahedra. There are four shorter (2.66 Å) and four longer (2.69 Å) Ni–Ni bond lengths. All Ni–I bond lengths are 2.69 Å. In the second Ni site, Ni is bonded in a distorted square co-planar geometry to eight equivalent Ni and four equivalent I atoms. All Ni–I bond lengths are 2.66 Å. I is bonded to twelve Ni atoms to form INi12 cuboctahedra that share corners with four equivalent INi12 cuboctahedra, edges with eight equivalent INi12 cuboctahedra, edges with sixteen equivalent NiNi8I4 cuboctahedra, faces with four equivalent INi12 cuboctahedra, and faces with eight equivalent NiNi8I4 cuboctahedra.