cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1205142
title: Materials Data on SrMgSn by Materials Project

description: MgSnSr crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sr is bonded in a 5-coordinate geometry to six equivalent Mg and five equivalent Sn atoms. There are a spread of Sr–Mg bond distances ranging from 3.53–3.89 Å. There are a spread of Sr–Sn bond distances ranging from 3.44–3.51 Å. Mg is bonded in a 4-coordinate geometry to six equivalent Sr and four equivalent Sn atoms. There are a spread of Mg–Sn bond distances ranging from 2.98–3.10 Å. Sn is bonded in a 9-coordinate geometry to five equivalent Sr and four equivalent Mg atoms.
DOI: 10.17188/1205143
title: Materials Data on Sr6Mg23 by Materials Project

description: Mg23Sr6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sr is bonded in a 12-coordinate geometry to twelve Mg atoms. There are a spread of Sr–Mg bond distances ranging from 3.62–3.78 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted q6 geometry to three equivalent Sr and nine Mg atoms. There are a spread of Mg–Mg bond distances ranging from 3.05–3.23 Å. In the second Mg site, Mg is bonded in a body-centered cubic geometry to eight equivalent Mg atoms. All Mg–Mg bond lengths are 3.16 Å. In the third Mg site, Mg is bonded to four equivalent Sr and eight Mg atoms to form a mixture of corner and face-sharing MgSr4Mg8 cuboctahedra. All Mg–Mg bond lengths are 3.26 Å. In the fourth Mg site, Mg is bonded in a 10-coordinate geometry to three equivalent Sr and seven Mg atoms.
DOI: 10.17188/1205144
title: Materials Data on Sr9Mg38 by Materials Project

description: Mg38Sr9 is Hexagonal Laves-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a 10-coordinate geometry to fourteen Mg atoms. There are a spread of Sr–Mg bond distances ranging from 3.65–3.91 Å. In the second Sr site, Sr is bonded in a 12-coordinate geometry to twelve Mg atoms. There are a spread of Sr–Mg bond distances ranging from 3.59–3.80 Å. There are ten inequivalent Mg sites. In the first Mg site, Mg is bonded to four equivalent Sr and eight Mg atoms to form MgSr4Mg8 cuboctahedra that share corners with four equivalent MgSr4Mg8 cuboctahedra, edges with two equivalent MgMg7 hexagonal pyramids, and faces with eight MgSr4Mg8 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.06–3.32 Å. In the second Mg site, Mg is bonded in a 10-coordinate geometry to three Sr and seven Mg atoms. There are a spread of Mg–Mg bond distances ranging from 3.13–3.25 Å. In the third Mg site, Mg is bonded to four Sr and eight Mg atoms to form MgSr4Mg8 cuboctahedra that share corners with four MgSr4Mg8 cuboctahedra, edges with two equivalent MgMg7 hexagonal pyramids, and faces with seven MgSr4Mg8 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.97–3.24 Å. In the fourth Mg site, Mg is bonded in a distorted q6 geometry to two equivalent Sr and ten Mg atoms. There are a spread of Mg–Mg bond distances ranging from 3.10–3.17 Å. In the fifth Mg site, Mg is bonded in a distorted q6 geometry to three equivalent Sr and nine Mg atoms. There are a spread of Mg–Mg bond distances ranging from 3.13–3.25 Å. In the sixth Mg site, Mg is bonded in a distorted q6 geometry to three equivalent Sr and nine Mg atoms. All Mg–Mg bond lengths are 3.23 Å. In the seventh Mg site, Mg is bonded in a 10-coordinate geometry to three Sr and seven Mg atoms. There are one shorter (3.11 Å) and one longer (3.36 Å) Mg–Mg bond lengths. In the eighth Mg site, Mg is bonded in a 10-coordinate geometry to three equivalent Sr and seven Mg atoms. The Mg–Mg bond length is 3.21 Å. In the ninth Mg site, Mg is bonded to seven Mg atoms to form distorted edge-sharing MgMg7 hexagonal pyramids. In the tenth Mg site, Mg is bonded in a distorted q6 geometry to three equivalent Sr and nine Mg atoms.
DOI: 10.17188/1205145
title: Materials Data on Mg2Zn11 by Materials Project

description: Mg2Zn11 crystallizes in the cubic Pm-3 space group. The structure is three-dimensional. Mg is bonded in a 12-coordinate geometry to twelve Zn atoms. There are a spread of Mg–Zn bond distances ranging from 2.93–3.13 Å. There are five inequivalent Zn sites. In the first Zn site, Zn is bonded in a cuboctahedral geometry to twelve equivalent Zn atoms. All Zn–Zn bond lengths are 2.64 Å. In the second Zn site, Zn is bonded in a 10-coordinate geometry to ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.64–2.78 Å. In the third Zn site, Zn is bonded in a 7-coordinate geometry to two equivalent Mg and five Zn atoms. There are two shorter (2.54 Å) and one longer (2.73 Å) Zn–Zn bond lengths. In the fourth Zn site, Zn is bonded in a 12-coordinate geometry to three equivalent Mg and six Zn atoms. All Zn–Zn bond lengths are 2.63 Å. In the fifth Zn site, Zn is bonded in a 12-coordinate geometry to three equivalent Mg and nine Zn atoms. There are one shorter (2.71 Å) and four longer (2.79 Å) Zn–Zn bond lengths.
DOI: 10.17188/1205146
title: Materials Data on Mn3Pt by Materials Project

description: Mn3Pt is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mn is bonded to eight equivalent Mn and four equivalent Pt atoms to form distorted MnMn8Pt4 cuboctahedra that share corners with twelve equivalent MnMn8Pt4 cuboctahedra, edges with eight equivalent PtMn12 cuboctahedra, edges with sixteen equivalent MnMn8Pt4 cuboctahedra, faces with four equivalent PtMn12 cuboctahedra, and faces with fourteen equivalent MnMn8Pt4 cuboctahedra. All Mn–Mn bond lengths are 2.75 Å. All Mn–Pt bond lengths are 2.75 Å. Pt is bonded to twelve equivalent Mn atoms to form PtMn12 cuboctahedra that share corners with twelve equivalent PtMn12 cuboctahedra, edges with twenty-four equivalent MnMn8Pt4 cuboctahedra, faces with six equivalent PtMn12 cuboctahedra, and faces with twelve equivalent MnMn8Pt4 cuboctahedra.
DOI: 10.17188/1205147
title: Materials Data on TmMn2 by Materials Project

description: TmMn2 is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Tm is bonded in a 12-coordinate geometry to four equivalent Tm and twelve Mn atoms. There are one shorter (3.04 Å) and three longer (3.21 Å) Tm–Tm bond lengths. There are a spread of Tm–Mn bond distances ranging from 2.91–3.10 Å. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded to six equivalent Tm and six equivalent Mn atoms to form a mixture of edge, face, and corner-sharing MnTm6Mn6 cuboctahedra. All Mn–Mn bond lengths are 2.53 Å. In the second Mn site, Mn is bonded to six equivalent Tm and six Mn atoms to form a mixture of edge, face, and corner-sharing MnTm6Mn6 cuboctahedra. There are two shorter (2.62 Å) and two longer (2.68 Å) Mn–Mn bond lengths.
DOI: 10.17188/1205148
title: Materials Data on MoRh3 by Materials Project

description: MoRh3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mo is bonded to twelve equivalent Rh atoms to form MoRh12 cuboctahedra that share corners with six equivalent MoRh12 cuboctahedra, corners with twelve equivalent RhMo4Rh8 cuboctahedra, edges with eighteen equivalent RhMo4Rh8 cuboctahedra, faces with eight equivalent MoRh12 cuboctahedra, and faces with twelve equivalent RhMo4Rh8 cuboctahedra. There are six shorter (2.71 Å) and six longer (2.76 Å) Mo–Rh bond lengths. Rh is bonded to four equivalent Mo and eight equivalent Rh atoms to form RhMo4Rh8 cuboctahedra that share corners with four equivalent MoRh12 cuboctahedra, corners with fourteen equivalent RhMo4Rh8 cuboctahedra, edges with six equivalent MoRh12 cuboctahedra, edges with twelve equivalent RhMo4Rh8 cuboctahedra, faces with four equivalent MoRh12 cuboctahedra, and faces with sixteen equivalent RhMo4Rh8 cuboctahedra. There are a spread of Rh–Rh bond distances ranging from 2.71–2.77 Å.
DOI: 10.17188/1205149
title: Materials Data on SnMo3 by Materials Project

description: Mo3Sn crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Mo is bonded in a 6-coordinate geometry to two equivalent Mo and four equivalent Sn atoms. Both Mo–Mo bond lengths are 2.56 Å. All Mo–Sn bond lengths are 2.87 Å. Sn is bonded to twelve equivalent Mo atoms to form a mixture of edge and face-sharing SnMo12 cuboctahedra.
DOI: 10.17188/1205150
title: Materials Data on U2Mo by Materials Project

description: U2Mo crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. U is bonded in a 9-coordinate geometry to four equivalent U and five equivalent Mo atoms. All U–U bond lengths are 2.79 Å. There are four shorter (2.99 Å) and one longer (3.11 Å) U–Mo bond lengths. Mo is bonded in a 10-coordinate geometry to ten equivalent U atoms.
DOI: 10.17188/1205151
title: Materials Data on CaTa4O11 by Materials Project

description: CaTa4O11 crystallizes in the hexagonal P6_322 space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are six shorter (2.48 Å) and two longer (2.68 Å) Ca–O bond lengths. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Ta–O bond lengths are 2.00 Å. In the second Ta5+ site, Ta5+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ta–O bond distances ranging from 1.98–2.50 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and three equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two Ta5+ atoms.
DOI: 10.17188/1205152
title: Materials Data on ZrMo3 by Materials Project

description: ZrMo3 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Zr is bonded to twelve equivalent Mo atoms to form a mixture of edge and face-sharing ZrMo12 cuboctahedra. All Zr–Mo bond lengths are 2.91 Å. Mo is bonded in a 6-coordinate geometry to four equivalent Zr and two equivalent Mo atoms. Both Mo–Mo bond lengths are 2.60 Å.
DOI: 10.17188/1205153
title: Materials Data on Ho3(AlNi3)2 by Materials Project

description: Ho3(Ni3Al)2 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Ho is bonded in a 12-coordinate geometry to eight equivalent Ni and four equivalent Al atoms. There are four shorter (2.77 Å) and four longer (3.00 Å) Ho–Ni bond lengths. All Ho–Al bond lengths are 3.16 Å. Ni is bonded in a 12-coordinate geometry to four equivalent Ho, four equivalent Ni, and two equivalent Al atoms. All Ni–Ni bond lengths are 2.56 Å. Both Ni–Al bond lengths are 2.46 Å. Al is bonded in a distorted hexagonal planar geometry to six equivalent Ho and six equivalent Ni atoms.
DOI: 10.17188/1205154
title: Materials Data on NaPb by Materials Project

description: NaPb crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 12-coordinate geometry to eight equivalent Pb atoms. There are a spread of Na–Pb bond distances ranging from 3.47–3.67 Å. In the second Na site, Na is bonded in a 6-coordinate geometry to six equivalent Pb atoms. There are a spread of Na–Pb bond distances ranging from 3.41–3.52 Å. Pb is bonded in a 10-coordinate geometry to seven Na and three equivalent Pb atoms. There are one shorter (3.19 Å) and two longer (3.22 Å) Pb–Pb bond lengths.
DOI: 10.17188/1205155
title: Materials Data on Na15Sn4 by Materials Project

description: Na15Sn4 crystallizes in the cubic I-43d space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded to eight equivalent Na and four equivalent Sn atoms to form NaNa8Sn4 cuboctahedra that share corners with eight equivalent SnNa12 cuboctahedra, edges with eight equivalent NaNa8Sn4 cuboctahedra, and faces with four equivalent SnNa12 cuboctahedra. There are four shorter (3.39 Å) and four longer (3.45 Å) Na–Na bond lengths. All Na–Sn bond lengths are 3.56 Å. In the second Na site, Na is bonded in a 3-coordinate geometry to two equivalent Na and three equivalent Sn atoms. There are a spread of Na–Sn bond distances ranging from 3.23–3.52 Å. Sn is bonded to twelve Na atoms to form distorted SnNa12 cuboctahedra that share corners with six equivalent NaNa8Sn4 cuboctahedra, edges with six equivalent SnNa12 cuboctahedra, faces with three equivalent NaNa8Sn4 cuboctahedra, and faces with five equivalent SnNa12 cuboctahedra.
DOI: 10.17188/1205156
title: Materials Data on Na2Tl by Materials Project

description: Na2Tl crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. there are five inequivalent Na sites. In the first Na site, Na is bonded in a 4-coordinate geometry to two equivalent Na and four Tl atoms. Both Na–Na bond lengths are 3.46 Å. There are two shorter (3.35 Å) and two longer (3.42 Å) Na–Tl bond lengths. In the second Na site, Na is bonded in a 12-coordinate geometry to six Na and six Tl atoms. There are a spread of Na–Na bond distances ranging from 3.35–3.65 Å. There are a spread of Na–Tl bond distances ranging from 3.38–3.65 Å. In the third Na site, Na is bonded in a 1-coordinate geometry to eight Na and five Tl atoms. There are a spread of Na–Na bond distances ranging from 3.58–3.95 Å. There are a spread of Na–Tl bond distances ranging from 3.44–3.76 Å. In the fourth Na site, Na is bonded in a 4-coordinate geometry to three Na and four Tl atoms. There are a spread of Na–Tl bond distances ranging from 3.20–3.32 Å. In the fifth Na site, Na is bonded in a 3-coordinate geometry to four Na and three Tl atoms. There are a spread of Na–Tl bond distances ranging from 3.34–3.50 Å. There are two inequivalent Tl sites. In the first Tl site, Tl is bonded in a 12-coordinate geometry to nine Na and three Tl atoms. There are two shorter (3.29 Å) and one longer (3.40 Å) Tl–Tl bond lengths. In the second Tl site, Tl is bonded in a 11-coordinate geometry to eight Na and three Tl atoms. The Tl–Tl bond length is 3.28 Å.
DOI: 10.17188/1205157
title: Materials Data on NbSnRh by Materials Project

description: NbRhSn is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Nb is bonded in a 10-coordinate geometry to six equivalent Rh and four equivalent Sn atoms. All Nb–Rh bond lengths are 3.15 Å. All Nb–Sn bond lengths are 2.73 Å. Rh is bonded in a 10-coordinate geometry to six equivalent Nb and four equivalent Sn atoms. All Rh–Sn bond lengths are 2.73 Å. Sn is bonded in a body-centered cubic geometry to four equivalent Nb and four equivalent Rh atoms.
DOI: 10.17188/1205158
title: Materials Data on Nb5Te4 by Materials Project

description: Nb5Te4 is Titanium telluride structured and crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are two inequivalent Nb sites. In the first Nb site, Nb is bonded to eight equivalent Nb and four equivalent Te atoms to form distorted face-sharing NbNb8Te4 cuboctahedra. All Nb–Nb bond lengths are 2.98 Å. All Nb–Te bond lengths are 3.04 Å. In the second Nb site, Nb is bonded in a 5-coordinate geometry to two equivalent Nb and five equivalent Te atoms. There are a spread of Nb–Te bond distances ranging from 2.80–2.86 Å. Te is bonded in a 6-coordinate geometry to six Nb atoms.
DOI: 10.17188/1205159
title: Materials Data on NbZn2 by Materials Project

description: NbZn2 is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are seven inequivalent Nb sites. In the first Nb site, Nb is bonded in a 12-coordinate geometry to four Nb and twelve Zn atoms. There are one shorter (3.06 Å) and three longer (3.12 Å) Nb–Nb bond lengths. There are a spread of Nb–Zn bond distances ranging from 2.95–2.97 Å. In the second Nb site, Nb is bonded in a 12-coordinate geometry to four Nb and twelve Zn atoms. There are one shorter (3.06 Å) and three longer (3.12 Å) Nb–Nb bond lengths. There are a spread of Nb–Zn bond distances ranging from 2.95–2.97 Å. In the third Nb site, Nb is bonded in a 12-coordinate geometry to four Nb and twelve Zn atoms. All Nb–Nb bond lengths are 3.12 Å. There are a spread of Nb–Zn bond distances ranging from 2.95–2.97 Å. In the fourth Nb site, Nb is bonded in a 12-coordinate geometry to four Nb and twelve Zn atoms. The Nb–Nb bond length is 2.97 Å. There are a spread of Nb–Zn bond distances ranging from 2.94–2.99 Å. In the fifth Nb site, Nb is bonded in a 12-coordinate geometry to four Nb and twelve Zn atoms. The Nb–Nb bond length is 2.97 Å. There are a spread of Nb–Zn bond distances ranging from 2.94–2.99 Å. In the sixth Nb site, Nb is bonded in a 12-coordinate geometry to four Nb and twelve Zn atoms. There are a spread of Nb–Zn bond distances ranging from 2.94–2.99 Å. In the seventh Nb site, Nb is bonded in a 12-coordinate geometry to four Nb and twelve Zn atoms. All Nb–Nb bond lengths are 3.12 Å. There are a spread of Nb–Zn bond distances ranging from 2.94–2.99 Å. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded to six Nb and six Zn atoms to form a mixture of corner, edge, and face-sharing ZnNb6Zn6 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.44–2.63 Å. In the second Zn site, Zn is bonded to six Nb and six Zn atoms to form a mixture of corner, edge, and face-sharing ZnNb6Zn6 cuboctahedra. All Zn–Zn bond lengths are 2.54 Å. In the third Zn site, Zn is bonded to six Nb and six Zn atoms to form a mixture of corner, edge, and face-sharing ZnNb6Zn6 cuboctahedra.
DOI: 10.17188/1205160
title: Materials Data on NdTlPd by Materials Project

description: NdPdTl crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Nd is bonded in a 11-coordinate geometry to five Pd and six equivalent Tl atoms. There are four shorter (3.12 Å) and one longer (3.24 Å) Nd–Pd bond lengths. There are two shorter (3.30 Å) and four longer (3.46 Å) Nd–Tl bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to three equivalent Nd and six equivalent Tl atoms. All Pd–Tl bond lengths are 2.87 Å. In the second Pd site, Pd is bonded in a 9-coordinate geometry to six equivalent Nd and three equivalent Tl atoms. All Pd–Tl bond lengths are 2.99 Å. Tl is bonded in a 10-coordinate geometry to six equivalent Nd and four Pd atoms.
DOI: 10.17188/1205161
title: Materials Data on U3O8 by Materials Project

description: U3O8 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. U+5.33+ is bonded to six O2- atoms to form distorted corner-sharing UO6 octahedra. The corner-sharing octahedra tilt angles range from 2–60°. There are a spread of U–O bond distances ranging from 2.08–2.22 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent U+5.33+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent U+5.33+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to three equivalent U+5.33+ atoms.
DOI: 10.17188/1205163
title: Materials Data on NdZn2 by Materials Project

description: NdZn2 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Nd is bonded in a 12-coordinate geometry to twelve equivalent Zn atoms. There are a spread of Nd–Zn bond distances ranging from 3.13–3.38 Å. Zn is bonded in a 10-coordinate geometry to six equivalent Nd and four equivalent Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.63–2.91 Å.
DOI: 10.17188/1205164
title: Materials Data on NdZn5 by Materials Project

description: NdZn5 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Nd is bonded in a 6-coordinate geometry to eighteen Zn atoms. There are six shorter (3.11 Å) and twelve longer (3.44 Å) Nd–Zn bond lengths. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded to four equivalent Nd and eight Zn atoms to form a mixture of corner, edge, and face-sharing ZnNd4Zn8 cuboctahedra. There are four shorter (2.64 Å) and four longer (2.70 Å) Zn–Zn bond lengths. In the second Zn site, Zn is bonded in a 12-coordinate geometry to three equivalent Nd and six equivalent Zn atoms.
DOI: 10.17188/1205165
title: Materials Data on NdZn11 by Materials Project

description: NdZn11 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Nd is bonded in a 8-coordinate geometry to eighteen Zn atoms. There are eight shorter (3.28 Å) and ten longer (3.42 Å) Nd–Zn bond lengths. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded in a 12-coordinate geometry to ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.61–2.80 Å. In the second Zn site, Zn is bonded in a 12-coordinate geometry to two equivalent Nd and ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.59–2.99 Å. In the third Zn site, Zn is bonded in a 6-coordinate geometry to two equivalent Nd and twelve Zn atoms.
DOI: 10.17188/1205166
title: Materials Data on PuNi2 by Materials Project

description: PuNi2 is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Pu is bonded in a 12-coordinate geometry to twelve equivalent Ni atoms. All Pu–Ni bond lengths are 2.86 Å. Ni is bonded to six equivalent Pu and six equivalent Ni atoms to form a mixture of face, edge, and corner-sharing NiPu6Ni6 cuboctahedra. All Ni–Ni bond lengths are 2.44 Å.
DOI: 10.17188/1205167
title: Materials Data on SrNiSn3 by Materials Project

description: SrNiSn3 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Sr is bonded in a 12-coordinate geometry to five equivalent Ni and twelve Sn atoms. There are one shorter (3.75 Å) and four longer (3.81 Å) Sr–Ni bond lengths. There are a spread of Sr–Sn bond distances ranging from 3.47–3.65 Å. Ni is bonded in a 5-coordinate geometry to five equivalent Sr and five Sn atoms. There are one shorter (2.51 Å) and four longer (2.59 Å) Ni–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 5-coordinate geometry to four equivalent Sr, one Ni, and four equivalent Sn atoms. All Sn–Sn bond lengths are 3.11 Å. In the second Sn site, Sn is bonded in a 12-coordinate geometry to four equivalent Sr, two equivalent Ni, and two equivalent Sn atoms.
DOI: 10.17188/1205168
title: Materials Data on ZrNiSn by Materials Project

description: ZrNiSn is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Zr is bonded to six equivalent Ni and four equivalent Sn atoms to form a mixture of distorted corner and face-sharing ZrNi6Sn4 tetrahedra. All Zr–Ni bond lengths are 3.18 Å. All Zr–Sn bond lengths are 2.75 Å. Ni is bonded in a distorted q6 geometry to six equivalent Zr and four equivalent Sn atoms. All Ni–Sn bond lengths are 2.75 Å. Sn is bonded in a body-centered cubic geometry to four equivalent Zr and four equivalent Ni atoms.
DOI: 10.17188/1205169
title: Materials Data on ZrNi4Sn by Materials Project

description: ZrNi4Sn crystallizes in the cubic F-43m space group. The structure is three-dimensional. Zr is bonded in a 12-coordinate geometry to twelve equivalent Ni and four equivalent Sn atoms. All Zr–Ni bond lengths are 2.87 Å. All Zr–Sn bond lengths are 3.00 Å. Ni is bonded to three equivalent Zr, six equivalent Ni, and three equivalent Sn atoms to form a mixture of edge, corner, and face-sharing NiZr3Ni6Sn3 cuboctahedra. There are three shorter (2.44 Å) and three longer (2.46 Å) Ni–Ni bond lengths. All Ni–Sn bond lengths are 2.87 Å. Sn is bonded in a 4-coordinate geometry to four equivalent Zr and twelve equivalent Ni atoms.