cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1741722
title: Materials Data on TmNiB4 by Materials Project

description: TmNiB4 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Tm3+ is bonded in a 4-coordinate geometry to fourteen B+1.50- atoms. There are a spread of Tm–B bond distances ranging from 2.56–2.71 Å. Ni3+ is bonded in a 10-coordinate geometry to ten B+1.50- atoms. There are a spread of Ni–B bond distances ranging from 2.21–2.30 Å. There are four inequivalent B+1.50- sites. In the first B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Tm3+, two equivalent Ni3+, and three B+1.50- atoms. There are a spread of B–B bond distances ranging from 1.79–1.81 Å. In the second B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Tm3+, two equivalent Ni3+, and three B+1.50- atoms. There is one shorter (1.73 Å) and one longer (1.78 Å) B–B bond length. In the third B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to two equivalent Tm3+, four equivalent Ni3+, and three B+1.50- atoms. There is one shorter (1.72 Å) and one longer (1.73 Å) B–B bond length. In the fourth B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Tm3+, two equivalent Ni3+, and three B+1.50- atoms.
DOI: 10.17188/1741723
title: Materials Data on MoO4 by Materials Project

description: MoO4 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two MoO4 ribbons oriented in the (1, 0, 0) direction. Mo is bonded in a 1-coordinate geometry to five O atoms. There are a spread of Mo–O bond distances ranging from 1.56–2.42 Å. There are four inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Mo atom. In the second O site, O is bonded in a bent 120 degrees geometry to two equivalent Mo atoms. In the third O site, O is bonded in a single-bond geometry to one Mo atom. In the fourth O site, O is bonded in a single-bond geometry to one Mo atom.
DOI: 10.17188/1741724
title: Materials Data on Yb2Mg by Materials Project

description: MgYb2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Mg is bonded in a 10-coordinate geometry to ten equivalent Yb atoms. There are a spread of Mg–Yb bond distances ranging from 3.50–3.69 Å. Yb is bonded to five equivalent Mg and seven equivalent Yb atoms to form a mixture of distorted corner, edge, and face-sharing YbYb7Mg5 cuboctahedra. There are a spread of Yb–Yb bond distances ranging from 3.50–3.72 Å.
DOI: 10.17188/1741725
title: Materials Data on FePd3 by Materials Project

description: Pd3Fe crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Fe is bonded to six equivalent Pd atoms to form distorted FePd6 cuboctahedra that share corners with six equivalent PdPd12 cuboctahedra, edges with six equivalent FePd6 cuboctahedra, and edges with six equivalent PdPd12 cuboctahedra. All Fe–Pd bond lengths are 2.62 Å. There are four inequivalent Pd sites. In the first Pd site, Pd is bonded to three equivalent Fe and three equivalent Pd atoms to form a mixture of distorted edge and corner-sharing PdFe3Pd3 cuboctahedra. All Pd–Pd bond lengths are 2.84 Å. In the second Pd site, Pd is bonded to twelve Pd atoms to form PdPd12 cuboctahedra that share corners with six equivalent FePd6 cuboctahedra, corners with eighteen PdFe3Pd3 cuboctahedra, edges with six equivalent FePd6 cuboctahedra, edges with eighteen PdFe3Pd3 cuboctahedra, and faces with six equivalent PdPd12 cuboctahedra. All Pd–Pd bond lengths are 2.78 Å. In the third Pd site, Pd is bonded to three equivalent Fe and three equivalent Pd atoms to form distorted PdFe3Pd3 cuboctahedra that share corners with fourteen PdFe3Pd3 cuboctahedra, edges with twenty PdFe3Pd3 cuboctahedra, and faces with two equivalent PdPd16 cuboctahedra. All Pd–Fe bond lengths are 2.62 Å. All Pd–Pd bond lengths are 2.84 Å. In the fourth Pd site, Pd is bonded to sixteen Pd atoms to form PdPd16 cuboctahedra that share corners with six equivalent FePd6 cuboctahedra, corners with twenty-two PdFe3Pd3 cuboctahedra, edges with six equivalent FePd6 cuboctahedra, edges with twenty-six PdFe3Pd3 cuboctahedra, and faces with twenty PdFe3Pd3 cuboctahedra. There are a spread of Pd–Pd bond distances ranging from 2.78–5.56 Å.
DOI: 10.17188/1741726
title: Materials Data on MgZnO2 by Materials Project

description: MgZnO2 is Enargite-like structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with six equivalent MgO4 tetrahedra and corners with six equivalent ZnO4 tetrahedra. There are three shorter (1.99 Å) and one longer (2.01 Å) Mg–O bond lengths. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with six equivalent MgO4 tetrahedra and corners with six equivalent ZnO4 tetrahedra. All Zn–O bond lengths are 2.01 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Mg2+ and three equivalent Zn2+ atoms to form corner-sharing OMgZn3 tetrahedra. In the second O2- site, O2- is bonded to three equivalent Mg2+ and one Zn2+ atom to form corner-sharing OMg3Zn tetrahedra.
DOI: 10.17188/1741727
title: Materials Data on La2Rh7 by Materials Project

description: La2Rh7 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are five inequivalent La sites. In the first La site, La is bonded in a 6-coordinate geometry to eighteen Rh atoms. There are a spread of La–Rh bond distances ranging from 3.09–3.57 Å. In the second La site, La is bonded in a 6-coordinate geometry to eighteen Rh atoms. There are a spread of La–Rh bond distances ranging from 3.09–3.57 Å. In the third La site, La is bonded in a 12-coordinate geometry to twelve Rh atoms. There are a spread of La–Rh bond distances ranging from 3.05–3.44 Å. In the fourth La site, La is bonded in a 6-coordinate geometry to eighteen Rh atoms. There are a spread of La–Rh bond distances ranging from 3.09–3.57 Å. In the fifth La site, La is bonded in a 6-coordinate geometry to eighteen Rh atoms. There are a spread of La–Rh bond distances ranging from 3.09–3.57 Å. There are eight inequivalent Rh sites. In the first Rh site, Rh is bonded to six equivalent La and six equivalent Rh atoms to form RhLa6Rh6 cuboctahedra that share corners with twelve equivalent RhLa5Rh7 cuboctahedra, edges with six equivalent RhLa6Rh6 cuboctahedra, and faces with eighteen equivalent RhLa5Rh7 cuboctahedra. All Rh–Rh bond lengths are 2.75 Å. In the second Rh site, Rh is bonded in a 3-coordinate geometry to three equivalent La and nine Rh atoms. There are a spread of Rh–Rh bond distances ranging from 2.65–3.08 Å. In the third Rh site, Rh is bonded to four La and eight Rh atoms to form RhLa4Rh8 cuboctahedra that share corners with sixteen RhLa5Rh7 cuboctahedra, edges with ten RhLa5Rh7 cuboctahedra, and faces with ten RhLa4Rh8 cuboctahedra. There are a spread of Rh–Rh bond distances ranging from 2.67–2.70 Å. In the fourth Rh site, Rh is bonded in a 3-coordinate geometry to three equivalent La and nine Rh atoms. There are three shorter (2.67 Å) and three longer (2.69 Å) Rh–Rh bond lengths. In the fifth Rh site, Rh is bonded to four La and eight Rh atoms to form RhLa4Rh8 cuboctahedra that share corners with sixteen RhLa5Rh7 cuboctahedra, edges with ten RhLa5Rh7 cuboctahedra, and faces with ten RhLa4Rh8 cuboctahedra. There are a spread of Rh–Rh bond distances ranging from 2.67–2.70 Å. In the sixth Rh site, Rh is bonded to four equivalent La and eight Rh atoms to form a mixture of edge, face, and corner-sharing RhLa4Rh8 cuboctahedra. All Rh–Rh bond lengths are 2.67 Å. In the seventh Rh site, Rh is bonded to four equivalent La and eight Rh atoms to form a mixture of edge, face, and corner-sharing RhLa4Rh8 cuboctahedra. Both Rh–Rh bond lengths are 2.69 Å. In the eighth Rh site, Rh is bonded to five La and seven Rh atoms to form distorted RhLa5Rh7 cuboctahedra that share corners with seventeen RhLa6Rh6 cuboctahedra, edges with eight RhLa4Rh8 cuboctahedra, and faces with fourteen RhLa6Rh6 cuboctahedra. All Rh–Rh bond lengths are 2.67 Å.
DOI: 10.17188/1741728
title: Materials Data on TeC4S4(N4Cl)2 by Materials Project

description: C4TeS4(N4Cl)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to two N+1.25- atoms. There is one shorter (1.18 Å) and one longer (1.32 Å) C–N bond length. In the second C4+ site, C4+ is bonded in a linear geometry to two N+1.25- atoms. There is one shorter (1.18 Å) and one longer (1.32 Å) C–N bond length. There are four inequivalent N+1.25- sites. In the first N+1.25- site, N+1.25- is bonded in a single-bond geometry to one C4+ and one S2- atom. The N–S bond length is 3.55 Å. In the second N+1.25- site, N+1.25- is bonded in a bent 120 degrees geometry to one C4+ and one S2- atom. The N–S bond length is 1.55 Å. In the third N+1.25- site, N+1.25- is bonded in a bent 120 degrees geometry to one C4+ and one S2- atom. The N–S bond length is 1.57 Å. In the fourth N+1.25- site, N+1.25- is bonded in a single-bond geometry to one C4+ and one S2- atom. The N–S bond length is 3.23 Å. Te4+ is bonded in a distorted tetrahedral geometry to two equivalent S2- and two equivalent Cl1- atoms. Both Te–S bond lengths are 2.71 Å. Both Te–Cl bond lengths are 2.48 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to two N+1.25- atoms. In the second S2- site, S2- is bonded in a 1-coordinate geometry to two N+1.25-, one Te4+, and two equivalent S2- atoms. There are one shorter (1.97 Å) and one longer (3.10 Å) S–S bond lengths. Cl1- is bonded in a distorted single-bond geometry to one Te4+ atom.
DOI: 10.17188/1741729
title: Materials Data on Li4Ti3(CoO4)3 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1741730
title: Materials Data on CaTiN2 by Materials Project

description: CaTiN2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six N3- atoms to form CaN6 octahedra that share corners with four equivalent CaN6 octahedra, corners with six TiN4 tetrahedra, edges with four CaN6 octahedra, and edges with three TiN4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–22°. There are a spread of Ca–N bond distances ranging from 2.42–2.65 Å. In the second Ca2+ site, Ca2+ is bonded to six N3- atoms to form CaN6 octahedra that share corners with four equivalent CaN6 octahedra, corners with six TiN4 tetrahedra, edges with four CaN6 octahedra, and edges with three TiN4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–23°. There are a spread of Ca–N bond distances ranging from 2.43–2.64 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to four N3- atoms to form TiN4 tetrahedra that share corners with six CaN6 octahedra, corners with four TiN4 tetrahedra, and edges with three CaN6 octahedra. The corner-sharing octahedra tilt angles range from 29–81°. There are a spread of Ti–N bond distances ranging from 1.91–2.02 Å. In the second Ti4+ site, Ti4+ is bonded to four N3- atoms to form TiN4 tetrahedra that share corners with six CaN6 octahedra, corners with four TiN4 tetrahedra, and edges with three CaN6 octahedra. The corner-sharing octahedra tilt angles range from 29–80°. There are a spread of Ti–N bond distances ranging from 1.91–2.02 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded to three Ca2+ and two equivalent Ti4+ atoms to form a mixture of distorted edge and corner-sharing NCa3Ti2 trigonal bipyramids. In the second N3- site, N3- is bonded in a 5-coordinate geometry to three Ca2+ and two equivalent Ti4+ atoms. In the third N3- site, N3- is bonded to three equivalent Ca2+ and two Ti4+ atoms to form a mixture of distorted edge and corner-sharing NCa3Ti2 trigonal bipyramids. In the fourth N3- site, N3- is bonded in a 5-coordinate geometry to three equivalent Ca2+ and two Ti4+ atoms.
DOI: 10.17188/1741731
title: Materials Data on Tm6Ti4Al43 by Materials Project

description: Tm6Ti4Al43 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Tm is bonded in a 6-coordinate geometry to one Tm, one Ti, and fifteen Al atoms. The Tm–Tm bond length is 3.49 Å. The Tm–Ti bond length is 3.47 Å. There are a spread of Tm–Al bond distances ranging from 3.07–3.46 Å. There are two inequivalent Ti sites. In the first Ti site, Ti is bonded to twelve Al atoms to form TiAl12 cuboctahedra that share edges with six equivalent AlTi2Al10 cuboctahedra. There are six shorter (2.69 Å) and six longer (2.86 Å) Ti–Al bond lengths. In the second Ti site, Ti is bonded in a 12-coordinate geometry to two equivalent Tm and ten Al atoms. There are a spread of Ti–Al bond distances ranging from 2.61–2.72 Å. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to one Tm, two Ti, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.74–3.01 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent Tm, one Ti, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.74–3.00 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to four equivalent Tm and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.77–3.09 Å. In the fourth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Tm, one Ti, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.73–3.03 Å. In the fifth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Tm, one Ti, and seven Al atoms. There are two shorter (2.82 Å) and one longer (2.87 Å) Al–Al bond lengths. In the sixth Al site, Al is bonded to two equivalent Ti and ten Al atoms to form distorted AlTi2Al10 cuboctahedra that share corners with four equivalent AlTm3Al9 cuboctahedra, edges with two equivalent TiAl12 cuboctahedra, and faces with two equivalent AlTi2Al10 cuboctahedra. Both Al–Al bond lengths are 2.81 Å. In the seventh Al site, Al is bonded to three equivalent Tm and nine Al atoms to form AlTm3Al9 cuboctahedra that share corners with six AlTi2Al10 cuboctahedra and faces with two equivalent AlTm3Al9 cuboctahedra.
DOI: 10.17188/1741732
title: Materials Data on BaTbMn2O5 by Materials Project

description: TbBaMn2O5 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, faces with four equivalent MnO5 square pyramids, and faces with four equivalent MnO5 trigonal bipyramids. There are four shorter (2.82 Å) and eight longer (3.21 Å) Ba–O bond lengths. Tb4+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Tb–O bond lengths are 2.44 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share corners with five equivalent MnO5 square pyramids and faces with four equivalent BaO12 cuboctahedra. There are one shorter (2.07 Å) and four longer (2.10 Å) Mn–O bond lengths. In the second Mn2+ site, Mn2+ is bonded to five O2- atoms to form MnO5 square pyramids that share corners with five equivalent MnO5 trigonal bipyramids and faces with four equivalent BaO12 cuboctahedra. There are four shorter (1.97 Å) and one longer (2.10 Å) Mn–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Tb4+, and two Mn2+ atoms. In the second O2- site, O2- is bonded to four equivalent Ba2+ and two Mn2+ atoms to form a mixture of distorted edge and corner-sharing OBa4Mn2 octahedra. The corner-sharing octahedral tilt angles are 2°.
DOI: 10.17188/1741734
title: Materials Data on Nb2CrRu by Materials Project

description: Nb2CrRu is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Nb is bonded in a distorted body-centered cubic geometry to four equivalent Cr and four equivalent Ru atoms. All Nb–Cr bond lengths are 2.72 Å. All Nb–Ru bond lengths are 2.72 Å. Cr is bonded in a 8-coordinate geometry to eight equivalent Nb and six equivalent Ru atoms. All Cr–Ru bond lengths are 3.15 Å. Ru is bonded in a distorted body-centered cubic geometry to eight equivalent Nb and six equivalent Cr atoms.
DOI: 10.17188/1741735
title: Materials Data on ZnS by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1741737
title: Materials Data on Zr5AlSb3 by Materials Project

description: Zr5AlSb3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded to two equivalent Al and five equivalent Sb atoms to form a mixture of distorted corner, edge, and face-sharing ZrAl2Sb5 pentagonal bipyramids. Both Zr–Al bond lengths are 2.78 Å. There are a spread of Zr–Sb bond distances ranging from 2.98–3.11 Å. In the second Zr site, Zr is bonded in a 6-coordinate geometry to six equivalent Sb atoms. All Zr–Sb bond lengths are 3.07 Å. Al is bonded to six equivalent Zr atoms to form distorted face-sharing AlZr6 octahedra. Sb is bonded in a 9-coordinate geometry to nine Zr atoms.
DOI: 10.17188/1741738
title: Materials Data on Li2VOF5 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1741739
title: Materials Data on CeSe2 by Materials Project

description: CeSe2 crystallizes in the orthorhombic Pban space group. The structure is three-dimensional. Ce4+ is bonded in a distorted see-saw-like geometry to four Se2- atoms. There are a spread of Ce–Se bond distances ranging from 2.71–2.75 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a linear geometry to two equivalent Ce4+ atoms. In the second Se2- site, Se2- is bonded in a water-like geometry to two equivalent Ce4+ atoms. In the third Se2- site, Se2- is bonded in a bent 150 degrees geometry to two equivalent Ce4+ atoms. In the fourth Se2- site, Se2- is bonded in a linear geometry to two equivalent Ce4+ atoms.
DOI: 10.17188/1741740
title: Materials Data on Sc5Ge4 by Materials Project

description: Sc5Ge4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Sc sites. In the first Sc site, Sc is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Sc–Ge bond distances ranging from 2.71–2.87 Å. In the second Sc site, Sc is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Sc–Ge bond distances ranging from 2.81–3.39 Å. In the third Sc site, Sc is bonded to six Ge atoms to form corner-sharing ScGe6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Sc–Ge bond distances ranging from 2.78–2.90 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to eight Sc and one Ge atom. The Ge–Ge bond length is 2.64 Å. In the second Ge site, Ge is bonded in a 8-coordinate geometry to eight Sc atoms. In the third Ge site, Ge is bonded in a 9-coordinate geometry to eight Sc and one Ge atom.
DOI: 10.17188/1741742
title: Materials Data on W5I16 by Materials Project

description: W5I16 crystallizes in the orthorhombic Pna2_1 space group. The structure is one-dimensional and consists of two W5I16 ribbons oriented in the (1, 1, 0) direction. there are five inequivalent W+3.20+ sites. In the first W+3.20+ site, W+3.20+ is bonded to five I1- atoms to form edge-sharing WI5 square pyramids. There are a spread of W–I bond distances ranging from 2.81–2.91 Å. In the second W+3.20+ site, W+3.20+ is bonded to five I1- atoms to form edge-sharing WI5 square pyramids. There are a spread of W–I bond distances ranging from 2.75–2.82 Å. In the third W+3.20+ site, W+3.20+ is bonded to five I1- atoms to form edge-sharing WI5 square pyramids. There are two shorter (2.77 Å) and three longer (2.84 Å) W–I bond lengths. In the fourth W+3.20+ site, W+3.20+ is bonded to five I1- atoms to form edge-sharing WI5 square pyramids. There are a spread of W–I bond distances ranging from 2.76–2.86 Å. In the fifth W+3.20+ site, W+3.20+ is bonded to five I1- atoms to form edge-sharing WI5 square pyramids. There are a spread of W–I bond distances ranging from 2.76–2.84 Å. There are sixteen inequivalent I1- sites. In the first I1- site, I1- is bonded in a 9-coordinate geometry to three W+3.20+ atoms. In the second I1- site, I1- is bonded in a 5-coordinate geometry to three W+3.20+ atoms. In the third I1- site, I1- is bonded in a 8-coordinate geometry to three W+3.20+ atoms. In the fourth I1- site, I1- is bonded in a 4-coordinate geometry to three W+3.20+ atoms. In the fifth I1- site, I1- is bonded in a 12-coordinate geometry to two W+3.20+ atoms. In the sixth I1- site, I1- is bonded in a 12-coordinate geometry to two W+3.20+ atoms. In the seventh I1- site, I1- is bonded in a 10-coordinate geometry to two W+3.20+ atoms. In the eighth I1- site, I1- is bonded in a 12-coordinate geometry to two W+3.20+ atoms. In the ninth I1- site, I1- is bonded in a 1-coordinate geometry to one W+3.20+ and one I1- atom. The I–I bond length is 2.96 Å. In the tenth I1- site, I1- is bonded in a single-bond geometry to one W+3.20+ atom. In the eleventh I1- site, I1- is bonded in a distorted single-bond geometry to one W+3.20+ and one I1- atom. The I–I bond length is 3.31 Å. In the twelfth I1- site, I1- is bonded in a 1-coordinate geometry to one W+3.20+ and one I1- atom. The I–I bond length is 2.96 Å. In the thirteenth I1- site, I1- is bonded in a single-bond geometry to one W+3.20+ atom. In the fourteenth I1- site, I1- is bonded in a 2-coordinate geometry to two I1- atoms. In the fifteenth I1- site, I1- is bonded in a distorted linear geometry to two I1- atoms. The I–I bond length is 2.82 Å. In the sixteenth I1- site, I1- is bonded in a 1-coordinate geometry to one I1- atom.
DOI: 10.17188/1741744
title: Materials Data on TmNiPb by Materials Project

description: TmNiPb crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Tm is bonded in a 11-coordinate geometry to five equivalent Ni and six equivalent Pb atoms. There are a spread of Tm–Ni bond distances ranging from 2.97–3.17 Å. There are a spread of Tm–Pb bond distances ranging from 3.19–3.32 Å. Ni is bonded in a 9-coordinate geometry to five equivalent Tm and four equivalent Pb atoms. There are three shorter (2.66 Å) and one longer (2.90 Å) Ni–Pb bond lengths. Pb is bonded in a 10-coordinate geometry to six equivalent Tm and four equivalent Ni atoms.