cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1266428
title: Materials Data on Ta2Tl4Se11 by Materials Project

description: Ta2Tl4Se11 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to seven Se+1.27- atoms to form distorted face-sharing TaSe7 pentagonal bipyramids. There are a spread of Ta–Se bond distances ranging from 2.45–2.87 Å. In the second Ta5+ site, Ta5+ is bonded to seven Se+1.27- atoms to form distorted face-sharing TaSe7 pentagonal bipyramids. There are a spread of Ta–Se bond distances ranging from 2.47–2.85 Å. There are four inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to nine Se+1.27- atoms. There are a spread of Tl–Se bond distances ranging from 3.09–3.89 Å. In the second Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to six Se+1.27- atoms. There are a spread of Tl–Se bond distances ranging from 3.16–3.54 Å. In the third Tl1+ site, Tl1+ is bonded in a 4-coordinate geometry to four Se+1.27- atoms. There are a spread of Tl–Se bond distances ranging from 3.22–3.37 Å. In the fourth Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to seven Se+1.27- atoms. There are a spread of Tl–Se bond distances ranging from 3.10–3.73 Å. There are eleven inequivalent Se+1.27- sites. In the first Se+1.27- site, Se+1.27- is bonded in a 5-coordinate geometry to one Ta5+ and four Tl1+ atoms. In the second Se+1.27- site, Se+1.27- is bonded in a 1-coordinate geometry to one Ta5+ and four Tl1+ atoms. In the third Se+1.27- site, Se+1.27- is bonded in a 1-coordinate geometry to one Ta5+ and two Tl1+ atoms. In the fourth Se+1.27- site, Se+1.27- is bonded in a 2-coordinate geometry to two Ta5+ and two equivalent Tl1+ atoms. In the fifth Se+1.27- site, Se+1.27- is bonded in a 4-coordinate geometry to two Ta5+ and two Tl1+ atoms. In the sixth Se+1.27- site, Se+1.27- is bonded in a 5-coordinate geometry to one Ta5+, three Tl1+, and one Se+1.27- atom. The Se–Se bond length is 2.40 Å. In the seventh Se+1.27- site, Se+1.27- is bonded in a distorted single-bond geometry to one Ta5+ and one Se+1.27- atom. In the eighth Se+1.27- site, Se+1.27- is bonded in a 1-coordinate geometry to one Ta5+, two equivalent Tl1+, and one Se+1.27- atom. The Se–Se bond length is 2.41 Å. In the ninth Se+1.27- site, Se+1.27- is bonded in a distorted single-bond geometry to one Ta5+ and three Tl1+ atoms. In the tenth Se+1.27- site, Se+1.27- is bonded in a 1-coordinate geometry to one Ta5+ and two Tl1+ atoms. In the eleventh Se+1.27- site, Se+1.27- is bonded in a 5-coordinate geometry to two Ta5+, two equivalent Tl1+, and one Se+1.27- atom.
DOI: 10.17188/1266429
title: Materials Data on RbZn4(BO3)3 by Materials Project

description: RbZn4(BO3)3 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Rb1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 3.03–3.58 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form corner-sharing ZnO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.97–2.00 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form corner-sharing ZnO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.93–2.02 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.39 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.42 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Rb1+, two equivalent Zn2+, and one B3+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Rb1+, two Zn2+, and one B3+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to two Zn2+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+, two Zn2+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Rb1+, one Zn2+, and one B3+ atom.
DOI: 10.17188/1266431
title: Materials Data on Sb2N5F11 by Materials Project

description: (N2)5(Sb2F11)2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight N2 clusters and eight Sb2F11 clusters. In each N2 cluster, there are four inequivalent N+0.20+ sites. In the first N+0.20+ site, N+0.20+ is bonded in a bent 120 degrees geometry to two N+0.20+ atoms. Both N–N bond lengths are 1.28 Å. In the second N+0.20+ site, N+0.20+ is bonded in a single-bond geometry to one N+0.20+ atom. The N–N bond length is 1.13 Å. In the third N+0.20+ site, N+0.20+ is bonded in a distorted linear geometry to two N+0.20+ atoms. The N–N bond length is 1.13 Å. In the fourth N+0.20+ site, N+0.20+ is bonded in a distorted linear geometry to two N+0.20+ atoms. In each Sb2F11 cluster, there are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six F1- atoms to form corner-sharing SbF6 octahedra. The corner-sharing octahedral tilt angles are 26°. There are a spread of Sb–F bond distances ranging from 1.89–2.08 Å. In the second Sb5+ site, Sb5+ is bonded to six F1- atoms to form corner-sharing SbF6 octahedra. The corner-sharing octahedral tilt angles are 26°. There are a spread of Sb–F bond distances ranging from 1.89–2.06 Å. There are eleven inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to two Sb5+ atoms. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the eleventh F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom.
DOI: 10.17188/1266433
title: Materials Data on V2Ni3O8 by Materials Project

description: Ni3V2O8 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with nine NiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–57°. There are a spread of V–O bond distances ranging from 1.73–1.83 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent VO4 tetrahedra and edges with four NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.03–2.13 Å. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent VO4 tetrahedra and edges with four equivalent NiO6 octahedra. There are two shorter (2.04 Å) and four longer (2.10 Å) Ni–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one V5+ and two Ni2+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one V5+ and three Ni2+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two equivalent Ni2+ atoms.
DOI: 10.17188/1266434
title: Materials Data on P2Pb3O8 by Materials Project

description: Pb3(PO4)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Pb–O bond distances ranging from 2.57–3.08 Å. In the second Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.36–3.08 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.55 Å) and two longer (1.57 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom.
DOI: 10.17188/1266435
title: Materials Data on Mo3Pd2N by Materials Project

description: Mo3Pd2N crystallizes in the cubic P4_132 space group. The structure is three-dimensional. Mo is bonded in a bent 150 degrees geometry to six equivalent Pd and two equivalent N atoms. There are a spread of Mo–Pd bond distances ranging from 2.78–2.92 Å. Both Mo–N bond lengths are 2.16 Å. Pd is bonded to nine equivalent Mo and three equivalent Pd atoms to form PdMo9Pd3 cuboctahedra that share corners with fifteen equivalent PdMo9Pd3 cuboctahedra, edges with three equivalent NMo6 octahedra, faces with ten equivalent PdMo9Pd3 cuboctahedra, and faces with four equivalent NMo6 octahedra. All Pd–Pd bond lengths are 2.59 Å. N is bonded to six equivalent Mo atoms to form distorted NMo6 octahedra that share corners with six equivalent NMo6 octahedra, edges with six equivalent PdMo9Pd3 cuboctahedra, and faces with eight equivalent PdMo9Pd3 cuboctahedra. The corner-sharing octahedral tilt angles are 25°.
DOI: 10.17188/1266437
title: Materials Data on FeNiPO5 by Materials Project

description: FeNiPO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with two equivalent NiO6 octahedra, corners with four equivalent PO4 tetrahedra, and faces with two equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–62°. There are a spread of Fe–O bond distances ranging from 1.93–2.34 Å. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent PO4 tetrahedra, edges with two equivalent NiO6 octahedra, and faces with two equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 62°. There are four shorter (2.08 Å) and two longer (2.18 Å) Ni–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent FeO6 octahedra and corners with four equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 33–54°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Fe3+ and two equivalent Ni2+ atoms to form distorted corner-sharing OFe2Ni2 trigonal pyramids. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Fe3+, two equivalent Ni2+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Fe3+, one Ni2+, and one P5+ atom.
DOI: 10.17188/1266440
title: Materials Data on CsTb2Ag3Se5 by Materials Project

description: CsTb2Ag3Se5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.63–3.81 Å. Tb3+ is bonded to six Se2- atoms to form TbSe6 octahedra that share a cornercorner with one TbSe6 octahedra, corners with four equivalent AgSe4 tetrahedra, edges with four equivalent TbSe6 octahedra, and edges with five AgSe4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of Tb–Se bond distances ranging from 2.89–2.96 Å. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to four Se2- atoms to form AgSe4 tetrahedra that share corners with six AgSe4 tetrahedra and edges with four equivalent TbSe6 octahedra. There are two shorter (2.64 Å) and two longer (2.73 Å) Ag–Se bond lengths. In the second Ag1+ site, Ag1+ is bonded to four Se2- atoms to form distorted AgSe4 tetrahedra that share corners with four equivalent TbSe6 octahedra, corners with four AgSe4 tetrahedra, edges with three equivalent TbSe6 octahedra, and an edgeedge with one AgSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 7–59°. There are a spread of Ag–Se bond distances ranging from 2.70–2.79 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 7-coordinate geometry to two equivalent Cs1+, two equivalent Tb3+, and three Ag1+ atoms. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to two equivalent Cs1+, two equivalent Tb3+, and two equivalent Ag1+ atoms. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to one Cs1+, three equivalent Tb3+, and two equivalent Ag1+ atoms.
DOI: 10.17188/1266442
title: Materials Data on Cs2CoSiO4 by Materials Project

description: Cs2CoSiO4 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 3.03–3.50 Å. In the second Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 3.12–3.24 Å. Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two equivalent SiO4 tetrahedra and an edgeedge with one SiO4 tetrahedra. There is two shorter (1.94 Å) and two longer (2.05 Å) Co–O bond length. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent CoO4 tetrahedra and an edgeedge with one CoO4 tetrahedra. There is two shorter (1.65 Å) and two longer (1.67 Å) Si–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four Cs1+, one Co2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Cs1+, one Co2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Cs1+, one Co2+, and one Si4+ atom.
DOI: 10.17188/1266443
title: Materials Data on Lu5(Si5Ir2)2 by Materials Project

description: Lu5Ir4Si10 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are three inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to twelve Si+3.20- atoms to form distorted LuSi12 cuboctahedra that share corners with eight equivalent IrSi5 trigonal bipyramids, edges with eight equivalent LuSi8 hexagonal bipyramids, faces with two equivalent LuSi12 cuboctahedra, and faces with four equivalent IrSi5 trigonal bipyramids. There are eight shorter (2.86 Å) and four longer (3.26 Å) Lu–Si bond lengths. In the second Lu3+ site, Lu3+ is bonded to eight Si+3.20- atoms to form distorted LuSi8 hexagonal bipyramids that share corners with four equivalent IrSi5 trigonal bipyramids, edges with four equivalent LuSi12 cuboctahedra, faces with two equivalent LuSi8 hexagonal bipyramids, and faces with four equivalent IrSi5 trigonal bipyramids. There are a spread of Lu–Si bond distances ranging from 2.85–3.03 Å. In the third Lu3+ site, Lu3+ is bonded in a 10-coordinate geometry to ten Si+3.20- atoms. There are a spread of Lu–Si bond distances ranging from 3.16–3.25 Å. Ir+4.25+ is bonded to five Si+3.20- atoms to form distorted IrSi5 trigonal bipyramids that share corners with two equivalent LuSi12 cuboctahedra, corners with two equivalent LuSi8 hexagonal bipyramids, corners with five equivalent IrSi5 trigonal bipyramids, a faceface with one LuSi12 cuboctahedra, and faces with two equivalent LuSi8 hexagonal bipyramids. There are a spread of Ir–Si bond distances ranging from 2.38–2.49 Å. There are three inequivalent Si+3.20- sites. In the first Si+3.20- site, Si+3.20- is bonded in a 9-coordinate geometry to six Lu3+, two equivalent Ir+4.25+, and one Si+3.20- atom. The Si–Si bond length is 2.35 Å. In the second Si+3.20- site, Si+3.20- is bonded in a 2-coordinate geometry to five Lu3+, two equivalent Ir+4.25+, and one Si+3.20- atom. The Si–Si bond length is 2.39 Å. In the third Si+3.20- site, Si+3.20- is bonded in a 2-coordinate geometry to four Lu3+, two equivalent Ir+4.25+, and two equivalent Si+3.20- atoms. Both Si–Si bond lengths are 2.75 Å.
DOI: 10.17188/1266444
title: Materials Data on HoNiGe by Materials Project

description: HoNiGe crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ho is bonded in a 12-coordinate geometry to six equivalent Ni and six equivalent Ge atoms. There are a spread of Ho–Ni bond distances ranging from 2.92–3.15 Å. There are a spread of Ho–Ge bond distances ranging from 2.94–3.07 Å. Ni is bonded in a 10-coordinate geometry to six equivalent Ho and four equivalent Ge atoms. There are a spread of Ni–Ge bond distances ranging from 2.45–2.71 Å. Ge is bonded in a 10-coordinate geometry to six equivalent Ho and four equivalent Ni atoms.
DOI: 10.17188/1266445
title: Materials Data on YbMgGe by Materials Project

description: MgYbGe crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg is bonded to four equivalent Ge atoms to form a mixture of distorted corner and edge-sharing MgGe4 tetrahedra. There are a spread of Mg–Ge bond distances ranging from 2.75–2.85 Å. Yb is bonded in a 5-coordinate geometry to five equivalent Ge atoms. There are a spread of Yb–Ge bond distances ranging from 3.08–3.21 Å. Ge is bonded in a 9-coordinate geometry to four equivalent Mg and five equivalent Yb atoms.
DOI: 10.17188/1266446
title: Materials Data on CuH8C4O5 by Materials Project

description: Cu(CH3COO)2.H2O crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of sixteen methane molecules and four CuC2H2O5 clusters. In each CuC2H2O5 cluster, Cu2+ is bonded in a square pyramidal geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.96–2.23 Å. There are two inequivalent C sites. In the first C site, C is bonded in a distorted bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.28 Å. In the second C site, C is bonded in a distorted bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.28 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 0.99 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 five inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one C atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one C atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one C atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one C atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Cu2+ and two H1+ atoms.
DOI: 10.17188/1266447
title: Materials Data on PuAl3 by Materials Project

description: PuAl3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Pu sites. In the first Pu site, Pu is bonded to twelve Al atoms to form PuAl12 cuboctahedra that share corners with six equivalent PuAl12 cuboctahedra, edges with six equivalent AlPu4Al8 cuboctahedra, faces with six equivalent AlPu4Al8 cuboctahedra, and faces with eight equivalent PuAl12 cuboctahedra. There are six shorter (3.04 Å) and six longer (3.06 Å) Pu–Al bond lengths. In the second Pu site, Pu is bonded to twelve Al atoms to form PuAl12 cuboctahedra that share corners with six equivalent AlPu4Al8 cuboctahedra, corners with nine equivalent PuAl12 cuboctahedra, edges with six equivalent AlPu4Al8 cuboctahedra, faces with three equivalent AlPu4Al8 cuboctahedra, and faces with seven PuAl12 cuboctahedra. There are a spread of Pu–Al bond distances ranging from 3.00–3.06 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to four Pu and six Al atoms. There are a spread of Al–Al bond distances ranging from 2.84–2.93 Å. In the second Al site, Al is bonded to four Pu and eight Al atoms to form distorted AlPu4Al8 cuboctahedra that share corners with four equivalent PuAl12 cuboctahedra, corners with six equivalent AlPu4Al8 cuboctahedra, edges with four equivalent AlPu4Al8 cuboctahedra, edges with six PuAl12 cuboctahedra, faces with four PuAl12 cuboctahedra, and faces with four equivalent AlPu4Al8 cuboctahedra. All Al–Al bond lengths are 3.06 Å.
DOI: 10.17188/1266448
title: Materials Data on Nd2Zn15Ge2 by Materials Project

description: Nd2Zn15Ge2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Nd is bonded in a 1-coordinate geometry to eighteen Zn and one Ge atom. There are a spread of Nd–Zn bond distances ranging from 3.22–3.46 Å. The Nd–Ge bond length is 3.04 Å. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded to two equivalent Nd, eight Zn, and two equivalent Ge atoms to form a mixture of distorted face, edge, and corner-sharing ZnNd2Zn8Ge2 cuboctahedra. There are four shorter (2.60 Å) and four longer (2.75 Å) Zn–Zn bond lengths. Both Zn–Ge bond lengths are 2.83 Å. In the second Zn site, Zn is bonded to two equivalent Nd, eight Zn, and two equivalent Ge atoms to form a mixture of distorted face, edge, and corner-sharing ZnNd2Zn8Ge2 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.70–2.88 Å. Both Zn–Ge bond lengths are 3.15 Å. In the third Zn site, Zn is bonded to three equivalent Nd, eight Zn, and one Ge atom to form a mixture of distorted face, edge, and corner-sharing ZnNd3Zn8Ge cuboctahedra. Both Zn–Zn bond lengths are 2.58 Å. The Zn–Ge bond length is 2.99 Å. Ge is bonded in a 8-coordinate geometry to one Nd, twelve Zn, and one Ge atom. The Ge–Ge bond length is 2.57 Å.
DOI: 10.17188/1266449
title: Materials Data on Th(TeI)2 by Materials Project

description: Th(TeI)2 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Th(TeI)2 sheet oriented in the (0, 0, 1) direction. Th4+ is bonded in a 8-coordinate geometry to four Te1- and four equivalent I1- atoms. There are two shorter (3.21 Å) and two longer (3.24 Å) Th–Te bond lengths. There are two shorter (3.19 Å) and two longer (3.23 Å) Th–I bond lengths. There are two inequivalent Te1- sites. In the first Te1- site, Te1- is bonded in a 2-coordinate geometry to two equivalent Th4+ atoms. In the second Te1- site, Te1- is bonded in a 2-coordinate geometry to two equivalent Th4+ atoms. I1- is bonded in a distorted water-like geometry to two equivalent Th4+ atoms.