cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1315345
title: Materials Data on Ni3Bi by Materials Project

description: Ni3Bi 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 Bi atoms to form NiNi8Bi4 cuboctahedra that share corners with twelve equivalent NiNi8Bi4 cuboctahedra, edges with eight equivalent BiNi12 cuboctahedra, edges with sixteen equivalent NiNi8Bi4 cuboctahedra, faces with four equivalent BiNi12 cuboctahedra, and faces with fourteen equivalent NiNi8Bi4 cuboctahedra. All Ni–Ni bond lengths are 2.70 Å. All Ni–Bi bond lengths are 2.70 Å. Bi is bonded to twelve equivalent Ni atoms to form BiNi12 cuboctahedra that share corners with twelve equivalent BiNi12 cuboctahedra, edges with twenty-four equivalent NiNi8Bi4 cuboctahedra, faces with six equivalent BiNi12 cuboctahedra, and faces with twelve equivalent NiNi8Bi4 cuboctahedra.
DOI: 10.17188/1315348
title: Materials Data on BaSb2Pd by Materials Project

description: BaPdSb2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten Sb2- atoms. There are a spread of Ba–Sb bond distances ranging from 3.66–3.74 Å. Pd2+ is bonded in a 5-coordinate geometry to five Sb2- atoms. There are one shorter (2.70 Å) and four longer (2.76 Å) Pd–Sb bond lengths. There are two inequivalent Sb2- sites. In the first Sb2- site, Sb2- is bonded in a 1-coordinate geometry to six equivalent Ba2+, one Pd2+, and two equivalent Sb2- atoms. Both Sb–Sb bond lengths are 2.96 Å. In the second Sb2- site, Sb2- is bonded in a 8-coordinate geometry to four equivalent Ba2+ and four equivalent Pd2+ atoms.
DOI: 10.17188/1315350
title: Materials Data on KF2 by Materials Project

description: KF2 is zeta iron carbide-like structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. K is bonded to six equivalent F atoms to form a mixture of edge and corner-sharing KF6 octahedra. The corner-sharing octahedral tilt angles are 69°. There are two shorter (2.59 Å) and four longer (2.71 Å) K–F bond lengths. F is bonded in a distorted trigonal planar geometry to three equivalent K atoms.
DOI: 10.17188/1315351
title: Materials Data on NiAgTe2 by Materials Project

description: NiAgTe2 is Ilmenite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Ni3+ is bonded to six Te2- atoms to form edge-sharing NiTe6 octahedra. There are three shorter (2.63 Å) and three longer (2.67 Å) Ni–Te bond lengths. Ag1+ is bonded in a rectangular see-saw-like geometry to four Te2- atoms. There are one shorter (2.70 Å) and three longer (2.89 Å) Ag–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to three equivalent Ni3+ and one Ag1+ atom to form distorted corner-sharing TeNi3Ag tetrahedra. In the second Te2- site, Te2- is bonded in a 6-coordinate geometry to three equivalent Ni3+ and three equivalent Ag1+ atoms.
DOI: 10.17188/1315355
title: Materials Data on NiAu3 by Materials Project

description: Au3Ni is Uranium Silicide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ni3+ is bonded to twelve equivalent Au1- atoms to form NiAu12 cuboctahedra that share corners with six equivalent NiAu12 cuboctahedra, corners with twelve equivalent AuNi4Au8 cuboctahedra, edges with eighteen equivalent AuNi4Au8 cuboctahedra, faces with eight equivalent NiAu12 cuboctahedra, and faces with twelve equivalent AuNi4Au8 cuboctahedra. All Ni–Au bond lengths are 2.84 Å. Au1- is bonded to four equivalent Ni3+ and eight equivalent Au1- atoms to form distorted AuNi4Au8 cuboctahedra that share corners with four equivalent NiAu12 cuboctahedra, corners with fourteen equivalent AuNi4Au8 cuboctahedra, edges with six equivalent NiAu12 cuboctahedra, edges with twelve equivalent AuNi4Au8 cuboctahedra, faces with four equivalent NiAu12 cuboctahedra, and faces with sixteen equivalent AuNi4Au8 cuboctahedra. There are a spread of Au–Au bond distances ranging from 2.78–2.89 Å.
DOI: 10.17188/1315357
title: Materials Data on Ni3S by Materials Project

description: Ni3S 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 S atoms to form distorted NiNi8S4 cuboctahedra that share corners with twelve equivalent NiNi8S4 cuboctahedra, edges with eight equivalent NiNi8S4 cuboctahedra, edges with eight equivalent SNi12 cuboctahedra, faces with four equivalent SNi12 cuboctahedra, and faces with ten equivalent NiNi8S4 cuboctahedra. There are four shorter (2.47 Å) and four longer (2.53 Å) Ni–Ni bond lengths. All Ni–S bond lengths are 2.53 Å. In the second Ni site, Ni is bonded in a distorted square co-planar geometry to eight equivalent Ni and four equivalent S atoms. All Ni–S bond lengths are 2.47 Å. S is bonded to twelve Ni atoms to form SNi12 cuboctahedra that share corners with four equivalent SNi12 cuboctahedra, edges with eight equivalent SNi12 cuboctahedra, edges with sixteen equivalent NiNi8S4 cuboctahedra, faces with four equivalent SNi12 cuboctahedra, and faces with eight equivalent NiNi8S4 cuboctahedra.
DOI: 10.17188/1315362
title: Materials Data on Pr2Zn17 by Materials Project

description: Pr2Zn17 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 12-coordinate geometry to eighteen Zn atoms. There are a spread of Pr–Zn bond distances ranging from 3.21–3.52 Å. In the second Pr site, Pr is bonded in a 8-coordinate geometry to twenty Zn atoms. There are a spread of Pr–Zn bond distances ranging from 3.15–3.45 Å. There are four inequivalent Zn sites. In the first Zn site, Zn is bonded in a 2-coordinate geometry to one Pr and thirteen Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.60–2.98 Å. In the second Zn site, Zn is bonded to three Pr and nine Zn atoms to form distorted ZnPr3Zn9 cuboctahedra that share corners with twenty-three ZnPr2Zn10 cuboctahedra, edges with ten ZnPr2Zn10 cuboctahedra, and faces with twenty ZnPr3Zn9 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.59–2.78 Å. In the third Zn site, Zn is bonded to two Pr and ten Zn atoms to form distorted ZnPr2Zn10 cuboctahedra that share corners with twenty-four ZnPr3Zn9 cuboctahedra, edges with five ZnPr2Zn10 cuboctahedra, and faces with twenty-one ZnPr3Zn9 cuboctahedra. There are three shorter (2.63 Å) and one longer (2.74 Å) Zn–Zn bond lengths. In the fourth Zn site, Zn is bonded to two equivalent Pr and ten Zn atoms to form ZnPr2Zn10 cuboctahedra that share corners with twenty-two ZnPr2Zn10 cuboctahedra, edges with ten ZnPr2Zn10 cuboctahedra, and faces with eighteen ZnPr3Zn9 cuboctahedra.
DOI: 10.17188/1315363
title: Materials Data on Ni3Au by Materials Project

description: Ni3Au 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 Au atoms to form distorted NiNi8Au4 cuboctahedra that share corners with twelve equivalent NiNi8Au4 cuboctahedra, edges with eight equivalent AuNi12 cuboctahedra, edges with sixteen NiNi8Au4 cuboctahedra, faces with four equivalent AuNi12 cuboctahedra, and faces with fourteen NiNi8Au4 cuboctahedra. There are four shorter (2.60 Å) and four longer (2.62 Å) Ni–Ni bond lengths. All Ni–Au bond lengths are 2.62 Å. In the second Ni site, Ni is bonded to eight equivalent Ni and four equivalent Au atoms to form distorted NiNi8Au4 cuboctahedra that share corners with four equivalent NiNi8Au4 cuboctahedra, corners with eight equivalent AuNi12 cuboctahedra, edges with twenty-four NiNi8Au4 cuboctahedra, faces with six equivalent AuNi12 cuboctahedra, and faces with twelve NiNi8Au4 cuboctahedra. All Ni–Au bond lengths are 2.60 Å. Au is bonded to twelve Ni atoms to form AuNi12 cuboctahedra that share corners with four equivalent AuNi12 cuboctahedra, corners with eight equivalent NiNi8Au4 cuboctahedra, edges with eight equivalent AuNi12 cuboctahedra, edges with sixteen equivalent NiNi8Au4 cuboctahedra, faces with four equivalent AuNi12 cuboctahedra, and faces with fourteen NiNi8Au4 cuboctahedra.
DOI: 10.17188/1315366
title: Materials Data on LaPm3 by Materials Project

description: Pm3La is Magnesium-derived 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 La atoms to form PmLa4Pm8 cuboctahedra that share corners with four equivalent LaPm12 cuboctahedra, corners with fourteen equivalent PmLa4Pm8 cuboctahedra, edges with six equivalent LaPm12 cuboctahedra, edges with twelve equivalent PmLa4Pm8 cuboctahedra, faces with four equivalent LaPm12 cuboctahedra, and faces with sixteen equivalent PmLa4Pm8 cuboctahedra. There are a spread of Pm–Pm bond distances ranging from 3.67–3.73 Å. There are two shorter (3.68 Å) and two longer (3.71 Å) Pm–La bond lengths. La is bonded to twelve equivalent Pm atoms to form LaPm12 cuboctahedra that share corners with six equivalent LaPm12 cuboctahedra, corners with twelve equivalent PmLa4Pm8 cuboctahedra, edges with eighteen equivalent PmLa4Pm8 cuboctahedra, faces with eight equivalent LaPm12 cuboctahedra, and faces with twelve equivalent PmLa4Pm8 cuboctahedra.
DOI: 10.17188/1315368
title: Materials Data on MgPb3 by Materials Project

description: MgPb3 is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Mg is bonded to twelve Pb atoms to form MgPb12 cuboctahedra that share corners with four equivalent MgPb12 cuboctahedra, edges with eight equivalent MgPb12 cuboctahedra, edges with sixteen equivalent PbMg4Pb8 cuboctahedra, faces with four equivalent MgPb12 cuboctahedra, and faces with eight equivalent PbMg4Pb8 cuboctahedra. There are four shorter (3.41 Å) and eight longer (3.50 Å) Mg–Pb bond lengths. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded in a square co-planar geometry to four equivalent Mg and eight equivalent Pb atoms. All Pb–Pb bond lengths are 3.50 Å. In the second Pb site, Pb is bonded to four equivalent Mg and eight Pb atoms to form distorted PbMg4Pb8 cuboctahedra that share corners with twelve equivalent PbMg4Pb8 cuboctahedra, edges with eight equivalent MgPb12 cuboctahedra, edges with eight equivalent PbMg4Pb8 cuboctahedra, faces with four equivalent MgPb12 cuboctahedra, and faces with ten equivalent PbMg4Pb8 cuboctahedra. All Pb–Pb bond lengths are 3.41 Å.
DOI: 10.17188/1315370
title: Materials Data on MgPb3 by Materials Project

description: MgPb3 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Mg is bonded in a 12-coordinate geometry to six equivalent Pb atoms. All Mg–Pb bond lengths are 3.26 Å. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded in a 12-coordinate geometry to three equivalent Mg and three equivalent Pb atoms. All Pb–Pb bond lengths are 3.59 Å. In the second Pb site, Pb is bonded to twelve Pb atoms to form a mixture of face, edge, and corner-sharing PbPb12 cuboctahedra. All Pb–Pb bond lengths are 3.55 Å.
DOI: 10.17188/1315371
title: Materials Data on NaDy3 by Materials Project

description: NaDy3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Na is bonded to twelve Dy atoms to form NaDy12 cuboctahedra that share corners with six equivalent NaDy12 cuboctahedra, corners with twelve DyNa4Dy8 cuboctahedra, edges with eighteen DyNa4Dy8 cuboctahedra, faces with eight equivalent NaDy12 cuboctahedra, and faces with twelve DyNa4Dy8 cuboctahedra. There are six shorter (3.57 Å) and six longer (3.59 Å) Na–Dy bond lengths. There are three inequivalent Dy sites. In the first Dy site, Dy is bonded to four equivalent Na and eight Dy atoms to form distorted DyNa4Dy8 cuboctahedra that share corners with four equivalent NaDy12 cuboctahedra, corners with fourteen DyNa4Dy8 cuboctahedra, edges with six equivalent NaDy12 cuboctahedra, edges with twelve DyNa4Dy8 cuboctahedra, faces with four equivalent NaDy12 cuboctahedra, and faces with sixteen DyNa4Dy8 cuboctahedra. There are a spread of Dy–Dy bond distances ranging from 3.54–3.64 Å. In the second Dy site, Dy is bonded to four equivalent Na and eight Dy atoms to form distorted DyNa4Dy8 cuboctahedra that share corners with four equivalent NaDy12 cuboctahedra, corners with fourteen DyNa4Dy8 cuboctahedra, edges with six equivalent NaDy12 cuboctahedra, edges with twelve DyNa4Dy8 cuboctahedra, faces with four equivalent NaDy12 cuboctahedra, and faces with sixteen DyNa4Dy8 cuboctahedra. There are a spread of Dy–Dy bond distances ranging from 3.54–3.64 Å. In the third Dy site, Dy is bonded to four equivalent Na and eight Dy atoms to form distorted DyNa4Dy8 cuboctahedra that share corners with four equivalent NaDy12 cuboctahedra, corners with fourteen DyNa4Dy8 cuboctahedra, edges with six equivalent NaDy12 cuboctahedra, edges with twelve DyNa4Dy8 cuboctahedra, faces with four equivalent NaDy12 cuboctahedra, and faces with sixteen DyNa4Dy8 cuboctahedra. All Dy–Dy bond lengths are 3.54 Å.
DOI: 10.17188/1315373
title: Materials Data on Ni3Pb by Materials Project

description: Ni3Pb 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 Pb atoms to form distorted NiNi8Pb4 cuboctahedra that share corners with twelve equivalent NiNi8Pb4 cuboctahedra, edges with eight equivalent PbNi12 cuboctahedra, edges with sixteen equivalent NiNi8Pb4 cuboctahedra, faces with four equivalent PbNi12 cuboctahedra, and faces with fourteen equivalent NiNi8Pb4 cuboctahedra. All Ni–Ni bond lengths are 2.69 Å. All Ni–Pb bond lengths are 2.69 Å. Pb is bonded to twelve equivalent Ni atoms to form PbNi12 cuboctahedra that share corners with twelve equivalent PbNi12 cuboctahedra, edges with twenty-four equivalent NiNi8Pb4 cuboctahedra, faces with six equivalent PbNi12 cuboctahedra, and faces with twelve equivalent NiNi8Pb4 cuboctahedra.
DOI: 10.17188/1315375
title: Materials Data on Ni3Au by Materials Project

description: Ni3Au is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Ni sites. In the first Ni site, Ni is bonded to eight Ni and four equivalent Au atoms to form distorted NiNi8Au4 cuboctahedra that share corners with four equivalent AuNi12 cuboctahedra, corners with fourteen equivalent NiNi8Au4 cuboctahedra, edges with six equivalent AuNi12 cuboctahedra, edges with twelve NiNi8Au4 cuboctahedra, faces with four equivalent AuNi12 cuboctahedra, and faces with sixteen NiNi8Au4 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.49–2.74 Å. There are two shorter (2.62 Å) and two longer (2.65 Å) Ni–Au bond lengths. In the second Ni site, Ni is bonded to eight Ni and four equivalent Au atoms to form distorted NiNi8Au4 cuboctahedra that share corners with four equivalent AuNi12 cuboctahedra, corners with fourteen NiNi8Au4 cuboctahedra, edges with six equivalent AuNi12 cuboctahedra, edges with twelve NiNi8Au4 cuboctahedra, faces with four equivalent AuNi12 cuboctahedra, and faces with sixteen NiNi8Au4 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.49–2.74 Å. There are two shorter (2.62 Å) and two longer (2.65 Å) Ni–Au bond lengths. In the third Ni site, Ni is bonded to eight Ni and four equivalent Au atoms to form distorted NiNi8Au4 cuboctahedra that share corners with four equivalent AuNi12 cuboctahedra, corners with fourteen NiNi8Au4 cuboctahedra, edges with six equivalent AuNi12 cuboctahedra, edges with twelve NiNi8Au4 cuboctahedra, faces with four equivalent AuNi12 cuboctahedra, and faces with sixteen NiNi8Au4 cuboctahedra. There are two shorter (2.62 Å) and two longer (2.65 Å) Ni–Au bond lengths. Au is bonded to twelve Ni atoms to form AuNi12 cuboctahedra that share corners with six equivalent AuNi12 cuboctahedra, corners with twelve NiNi8Au4 cuboctahedra, edges with eighteen NiNi8Au4 cuboctahedra, faces with eight equivalent AuNi12 cuboctahedra, and faces with twelve NiNi8Au4 cuboctahedra.
DOI: 10.17188/1315377
title: Materials Data on Li2Mg by Materials Project

description: MgLi2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded in a 12-coordinate geometry to four equivalent Li and four equivalent Mg atoms. There are two shorter (2.98 Å) and two longer (3.01 Å) Li–Li bond lengths. There are two shorter (3.00 Å) and two longer (3.05 Å) Li–Mg bond lengths. In the second Li site, Li is bonded in a 12-coordinate geometry to six Li and three equivalent Mg atoms. Both Li–Li bond lengths are 2.99 Å. There are two shorter (3.04 Å) and one longer (3.21 Å) Li–Mg bond lengths. Mg is bonded to seven Li and five equivalent Mg atoms to form a mixture of distorted face, edge, and corner-sharing MgLi7Mg5 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.12–3.21 Å.
DOI: 10.17188/1315379
title: Materials Data on Ni3Sb by Materials Project

description: Ni3Sb is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ni1+ is bonded in a square co-planar geometry to four equivalent Sb3- atoms. All Ni–Sb bond lengths are 2.63 Å. Sb3- is bonded to twelve equivalent Ni1+ atoms to form a mixture of face and corner-sharing SbNi12 cuboctahedra.
DOI: 10.17188/1315380
title: Materials Data on NiRuO3 by Materials Project

description: RuNiO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ru4+ is bonded to twelve equivalent O2- atoms to form RuO12 cuboctahedra that share corners with twelve equivalent RuO12 cuboctahedra, faces with six equivalent RuO12 cuboctahedra, and faces with eight equivalent NiO6 octahedra. All Ru–O bond lengths are 2.63 Å. Ni2+ is bonded to six equivalent O2- atoms to form NiO6 octahedra that share corners with six equivalent NiO6 octahedra and faces with eight equivalent RuO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ni–O bond lengths are 1.86 Å. O2- is bonded in a linear geometry to four equivalent Ru4+ and two equivalent Ni2+ atoms.
DOI: 10.17188/1315445
title: Materials Data on NaMg3 by Materials Project

description: NaMg3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Na is bonded to twelve equivalent Mg atoms to form NaMg12 cuboctahedra that share corners with twelve equivalent NaMg12 cuboctahedra, edges with twenty-four equivalent MgNa4Mg8 cuboctahedra, faces with six equivalent NaMg12 cuboctahedra, and faces with twelve equivalent MgNa4Mg8 cuboctahedra. All Na–Mg bond lengths are 3.30 Å. Mg is bonded to four equivalent Na and eight equivalent Mg atoms to form MgNa4Mg8 cuboctahedra that share corners with twelve 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 equivalent MgNa4Mg8 cuboctahedra. All Mg–Mg bond lengths are 3.30 Å.
DOI: 10.17188/1315446
title: Materials Data on NaTm3 by Materials Project

description: NaTm3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Na is bonded in a distorted body-centered cubic geometry to fourteen Tm atoms. There are eight shorter (3.40 Å) and six longer (3.92 Å) Na–Tm bond lengths. There are two inequivalent Tm sites. In the first Tm site, Tm is bonded in a distorted body-centered cubic geometry to four equivalent Na and four equivalent Tm atoms. All Tm–Tm bond lengths are 3.40 Å. In the second Tm site, Tm is bonded in a 8-coordinate geometry to six equivalent Na and eight equivalent Tm atoms.
DOI: 10.17188/1315447
title: Materials Data on Pm3I by Materials Project

description: Pm3I crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Pm is bonded in a distorted see-saw-like geometry to four equivalent I atoms. There are two shorter (3.53 Å) and two longer (3.54 Å) Pm–I bond lengths. I is bonded to twelve equivalent Pm atoms to form a mixture of face and corner-sharing IPm12 cuboctahedra.
DOI: 10.17188/1315448
title: Materials Data on NiH2SeO5 by Materials Project

description: NiH2SeO5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with two equivalent SeO5 trigonal bipyramids, and edges with two equivalent SeO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 28°. There are a spread of Ni–O bond distances ranging from 2.04–2.12 Å. H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.75 Å) H–O bond length. Se6+ is bonded to five O2- atoms to form SeO5 trigonal bipyramids that share corners with two equivalent NiO6 octahedra and edges with two equivalent NiO6 octahedra. The corner-sharing octahedral tilt angles are 34°. There are a spread of Se–O bond distances ranging from 1.68–1.90 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ni2+, one H1+, and one Se6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Ni2+, one H1+, and one Se6+ atom. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Ni2+ and one Se6+ atom.
DOI: 10.17188/1315449
title: Materials Data on NaNi3 by Materials Project

description: NaNi3 is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Na is bonded to twelve Ni atoms to form NaNi12 cuboctahedra that share corners with four equivalent NaNi12 cuboctahedra, corners with twenty-four NiNa4Ni4 cuboctahedra, edges with eight equivalent NaNi12 cuboctahedra, edges with eight equivalent NiNa4Ni4 cuboctahedra, faces with four equivalent NaNi12 cuboctahedra, and faces with six equivalent NiNa4Ni8 cuboctahedra. There are eight shorter (2.61 Å) and four longer (2.64 Å) Na–Ni bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to four equivalent Na and four equivalent Ni atoms to form distorted NiNa4Ni4 cuboctahedra that share corners with eight equivalent NaNi12 cuboctahedra, corners with sixteen NiNa4Ni4 cuboctahedra, edges with four equivalent NaNi12 cuboctahedra, edges with sixteen NiNa4Ni4 cuboctahedra, and faces with six equivalent NiNa4Ni4 cuboctahedra. All Ni–Ni bond lengths are 2.61 Å. In the second Ni site, Ni is bonded to four equivalent Na and eight equivalent Ni atoms to form distorted NiNa4Ni8 cuboctahedra that share corners with eight equivalent NaNi12 cuboctahedra, corners with twenty NiNa4Ni4 cuboctahedra, edges with sixteen NiNa4Ni4 cuboctahedra, faces with four equivalent NiNa4Ni8 cuboctahedra, and faces with six equivalent NaNi12 cuboctahedra.
DOI: 10.17188/1315450
title: Materials Data on NaNi3 by Materials Project

description: NaNi3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Na is bonded to twelve equivalent Ni atoms to form a mixture of face and corner-sharing NaNi12 cuboctahedra. All Na–Ni bond lengths are 2.62 Å. Ni is bonded in a distorted square co-planar geometry to four equivalent Na atoms.