cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1679639
title: Materials Data on NdN3O13 by Materials Project

description: NdN3O13 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four NdN3O13 clusters. Nd is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Nd–O bond distances ranging from 2.43–2.91 Å. There are three inequivalent N sites. In the first N site, N is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.22 Å) and two longer (1.30 Å) N–O bond length. In the second N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.22–1.31 Å. In the third N site, N is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.22 Å) and two longer (1.30 Å) N–O bond length. There are thirteen inequivalent O sites. In the first O site, O is bonded in a distorted water-like geometry to one Nd and one N atom. In the second O site, O is bonded in a distorted L-shaped geometry to one Nd and one O atom. The O–O bond length is 1.25 Å. In the third O site, O is bonded in a single-bond geometry to one N atom. In the fourth O site, O is bonded in a distorted L-shaped geometry to one Nd and one N atom. In the fifth O site, O is bonded in a distorted L-shaped geometry to one Nd and one N atom. In the sixth O site, O is bonded in a distorted L-shaped geometry to one Nd and one N atom. In the seventh O site, O is bonded in a distorted water-like geometry to one Nd and one N atom. In the eighth O site, O is bonded in a single-bond geometry to one N atom. In the ninth O site, O is bonded in a distorted L-shaped geometry to one Nd and one N atom. In the tenth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.23 Å. In the eleventh O site, O is bonded in a bent 150 degrees geometry to one Nd and one O atom. In the twelfth O site, O is bonded in a single-bond geometry to one N atom. In the thirteenth O site, O is bonded in a 1-coordinate geometry to one Nd and one O atom.
DOI: 10.17188/1679640
title: Materials Data on Li7Mn4CoO12 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: 10.17188/1679641
title: Materials Data on Mo6H10N2Cl14O by Materials Project

description: (Mo3Cl7)2(NH4)2H2O crystallizes in the monoclinic Cc space group. The structure is zero-dimensional and consists of eight ammonium molecules, four water molecules, and four Mo3Cl7 clusters. In each Mo3Cl7 cluster, there are six inequivalent Mo2+ sites. In the first Mo2+ site, Mo2+ is bonded in a distorted T-shaped geometry to three Cl1- atoms. There are one shorter (2.47 Å) and two longer (2.54 Å) Mo–Cl bond lengths. In the second Mo2+ site, Mo2+ is bonded in a 3-coordinate geometry to five Cl1- atoms. There are a spread of Mo–Cl bond distances ranging from 2.44–3.11 Å. In the third Mo2+ site, Mo2+ is bonded in a square pyramidal geometry to five Cl1- atoms. There are a spread of Mo–Cl bond distances ranging from 2.41–2.53 Å. In the fourth Mo2+ site, Mo2+ is bonded in a square pyramidal geometry to five Cl1- atoms. There are a spread of Mo–Cl bond distances ranging from 2.45–2.54 Å. In the fifth Mo2+ site, Mo2+ is bonded in a 3-coordinate geometry to three Cl1- atoms. There are a spread of Mo–Cl bond distances ranging from 2.46–2.55 Å. In the sixth Mo2+ site, Mo2+ is bonded in a distorted T-shaped geometry to three Cl1- atoms. There are one shorter (2.44 Å) and two longer (2.55 Å) Mo–Cl bond lengths. There are fourteen inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo2+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo2+ atom. In the third Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two Mo2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to three Mo2+ atoms. In the fifth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two Mo2+ atoms. In the sixth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to three Mo2+ atoms. In the seventh Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two Mo2+ atoms. In the eighth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two Mo2+ atoms. In the ninth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two Mo2+ atoms. In the tenth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two Mo2+ atoms. In the eleventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo2+ atom. In the twelfth Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo2+ atom. In the thirteenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo2+ atom. In the fourteenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo2+ atom.
DOI: 10.17188/1679642
title: Materials Data on LaS2 by Materials Project

description: LaS2 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to nine S+1.50- atoms. There are a spread of La–S bond distances ranging from 2.91–3.26 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine S+1.50- atoms. There are a spread of La–S bond distances ranging from 2.90–3.25 Å. There are four inequivalent S+1.50- sites. In the first S+1.50- site, S+1.50- is bonded in a 5-coordinate geometry to four La3+ and one S+1.50- atom. The S–S bond length is 2.11 Å. In the second S+1.50- site, S+1.50- is bonded in a 5-coordinate geometry to four La3+ and one S+1.50- atom. In the third S+1.50- site, S+1.50- is bonded to five La3+ atoms to form a mixture of distorted edge and corner-sharing SLa5 trigonal bipyramids. In the fourth S+1.50- site, S+1.50- is bonded to five La3+ atoms to form a mixture of distorted edge and corner-sharing SLa5 trigonal bipyramids.
DOI: 10.17188/1679643
title: Materials Data on MnGeIr by Materials Project

description: IrMnGe crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mn is bonded in a 11-coordinate geometry to six equivalent Ir and five equivalent Ge atoms. There are a spread of Mn–Ir bond distances ranging from 2.88–2.99 Å. There are a spread of Mn–Ge bond distances ranging from 2.70–2.76 Å. Ir is bonded in a 12-coordinate geometry to six equivalent Mn and four equivalent Ge atoms. There are a spread of Ir–Ge bond distances ranging from 2.43–2.52 Å. Ge is bonded in a 9-coordinate geometry to five equivalent Mn and four equivalent Ir atoms.
DOI: 10.17188/1679644
title: Materials Data on Li4CrFe3O8 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: 10.17188/1679645
title: Materials Data on CaHoHg2 by Materials Project

description: CaHoHg2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ca is bonded in a body-centered cubic geometry to eight equivalent Hg atoms. All Ca–Hg bond lengths are 3.24 Å. Ho is bonded in a body-centered cubic geometry to eight equivalent Hg atoms. All Ho–Hg bond lengths are 3.24 Å. Hg is bonded in a body-centered cubic geometry to four equivalent Ca and four equivalent Ho atoms.
DOI: 10.17188/1679647
title: Materials Data on CsLi7(NiO3)2 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: 10.17188/1679648
title: Materials Data on H5SeNO4 by Materials Project

description: NH4HSeO4 crystallizes in the monoclinic C2 space group. The structure is one-dimensional and consists of six ammonium molecules and six HSeO4 ribbons oriented in the (0, 0, 1) direction. In each HSeO4 ribbon, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.54 Å) H–O bond length. Se2- is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.64–1.76 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one Se2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Se2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Se2- atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one Se2- atom.
DOI: 10.17188/1679649
title: Materials Data on Hf3Mg by Materials Project

description: MgHf3 is Copper-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Mg is bonded to twelve Hf atoms to form MgHf12 cuboctahedra that share corners with four equivalent MgHf12 cuboctahedra, corners with eight equivalent HfHf8Mg4 cuboctahedra, edges with eight equivalent MgHf12 cuboctahedra, edges with sixteen equivalent HfHf8Mg4 cuboctahedra, faces with four equivalent MgHf12 cuboctahedra, and faces with fourteen HfHf8Mg4 cuboctahedra. There are four shorter (3.12 Å) and eight longer (3.15 Å) Mg–Hf bond lengths. There are two inequivalent Hf sites. In the first Hf site, Hf is bonded to four equivalent Mg and eight equivalent Hf atoms to form HfHf8Mg4 cuboctahedra that share corners with four equivalent HfHf8Mg4 cuboctahedra, corners with eight equivalent MgHf12 cuboctahedra, edges with twenty-four HfHf8Mg4 cuboctahedra, faces with six equivalent MgHf12 cuboctahedra, and faces with twelve HfHf8Mg4 cuboctahedra. All Hf–Hf bond lengths are 3.15 Å. In the second Hf site, Hf is bonded to four equivalent Mg and eight Hf atoms to form HfHf8Mg4 cuboctahedra that share corners with twelve equivalent HfHf8Mg4 cuboctahedra, edges with eight equivalent MgHf12 cuboctahedra, edges with sixteen HfHf8Mg4 cuboctahedra, faces with four equivalent MgHf12 cuboctahedra, and faces with fourteen HfHf8Mg4 cuboctahedra. All Hf–Hf bond lengths are 3.12 Å.
DOI: 10.17188/1679650
title: Materials Data on HoIO9 by Materials Project

description: (HoO8I)2O2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of two hydrogen peroxide molecules and one HoO8I framework. In the HoO8I framework, Ho is bonded to seven O atoms to form distorted HoO7 pentagonal bipyramids that share a cornercorner with one IO6 octahedra, edges with two equivalent IO6 octahedra, and an edgeedge with one HoO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 38°. There are a spread of Ho–O bond distances ranging from 2.28–2.60 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a water-like geometry to one Ho and one I atom. The O–I bond length is 1.87 Å. In the second O site, O is bonded in a bent 120 degrees geometry to one O and one I atom. The O–O bond length is 1.30 Å. The O–I bond length is 2.28 Å. In the third O site, O is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ho and one I atom. The O–I bond length is 1.96 Å. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Ho and one O atom. The O–O bond length is 1.28 Å. In the fifth O site, O is bonded in a bent 120 degrees geometry to one O and one I atom. The O–I bond length is 2.33 Å. In the sixth O site, O is bonded in a water-like geometry to one Ho and one I atom. The O–I bond length is 1.88 Å. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Ho and one O atom. In the eighth O site, O is bonded in a water-like geometry to one Ho and one I atom. The O–I bond length is 1.87 Å. I is bonded to six O atoms to form IO6 octahedra that share a cornercorner with one HoO7 pentagonal bipyramid and edges with two equivalent HoO7 pentagonal bipyramids.
DOI: 10.17188/1679651
title: Materials Data on Ba(TaN2)2 by Materials Project

description: Ba(TaN2)2 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve N3- atoms to form BaN12 cuboctahedra that share corners with twelve equivalent TaN4 tetrahedra and edges with six equivalent TaN4 tetrahedra. There are six shorter (3.20 Å) and six longer (3.46 Å) Ba–N bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine N3- atoms. There are a spread of Ba–N bond distances ranging from 2.85–3.36 Å. Ta5+ is bonded to four N3- atoms to form TaN4 tetrahedra that share corners with two equivalent BaN12 cuboctahedra, corners with four equivalent TaN4 tetrahedra, and an edgeedge with one BaN12 cuboctahedra. There are a spread of Ta–N bond distances ranging from 1.94–1.98 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted bent 120 degrees geometry to three Ba2+ and two equivalent Ta5+ atoms. In the second N3- site, N3- is bonded in a 2-coordinate geometry to two Ba2+ and two equivalent Ta5+ atoms.
DOI: 10.17188/1679652
title: Materials Data on CoS2(NO7)2 by Materials Project

description: Co(NO4)2(SO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four sulfur trioxide molecules and two Co(NO4)2 clusters. In each Co(NO4)2 cluster, Co is bonded in a square co-planar geometry to four O atoms. There is two shorter (1.93 Å) and two longer (1.98 Å) Co–O bond length. N is bonded in a bent 120 degrees geometry to two O atoms. There is one shorter (1.22 Å) and one longer (1.31 Å) N–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Co and one N atom. In the second O site, O is bonded in a single-bond geometry to one N atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Co and one O atom. The O–O bond length is 1.26 Å. In the fourth O site, O is bonded in a single-bond geometry to one O atom.
DOI: 10.17188/1679653
title: Materials Data on CaInAg2 by Materials Project

description: CaAg2In is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ca is bonded in a body-centered cubic geometry to eight equivalent Ag and six equivalent In atoms. All Ca–Ag bond lengths are 3.07 Å. All Ca–In bond lengths are 3.55 Å. Ag is bonded in a body-centered cubic geometry to four equivalent Ca and four equivalent In atoms. All Ag–In bond lengths are 3.07 Å. In is bonded in a 8-coordinate geometry to six equivalent Ca and eight equivalent Ag atoms.
DOI: 10.17188/1679654
title: Materials Data on FeO by Materials Project

description: FeO is Moissanite-4H structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to four O2- atoms to form corner-sharing FeO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.01–2.10 Å. In the second Fe2+ site, Fe2+ is bonded to four O2- atoms to form corner-sharing FeO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.98–2.13 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Fe2+ atoms to form corner-sharing OFe4 tetrahedra. In the second O2- site, O2- is bonded to four Fe2+ atoms to form corner-sharing OFe4 tetrahedra.
DOI: 10.17188/1679655
title: Materials Data on Ga3Te3As by Materials Project

description: Ga3AsTe3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to one As3- and three Te2- atoms to form corner-sharing GaTe3As tetrahedra. The Ga–As bond length is 2.51 Å. There are one shorter (2.67 Å) and two longer (2.70 Å) Ga–Te bond lengths. In the second Ga3+ site, Ga3+ is bonded to one As3- and three Te2- atoms to form corner-sharing GaTe3As tetrahedra. The Ga–As bond length is 2.54 Å. There are one shorter (2.58 Å) and two longer (2.71 Å) Ga–Te bond lengths. In the third Ga3+ site, Ga3+ is bonded to two equivalent As3- and two Te2- atoms to form corner-sharing GaTe2As2 tetrahedra. Both Ga–As bond lengths are 2.54 Å. There are one shorter (2.60 Å) and one longer (2.75 Å) Ga–Te bond lengths. As3- is bonded to four Ga3+ atoms to form corner-sharing AsGa4 tetrahedra. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a water-like geometry to two Ga3+ atoms. In the second Te2- site, Te2- is bonded in a trigonal non-coplanar geometry to three Ga3+ atoms. In the third Te2- site, Te2- is bonded in a distorted trigonal non-coplanar geometry to three Ga3+ atoms.
DOI: 10.17188/1679656
title: Materials Data on Mn12O17F7 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: 10.17188/1679657
title: Materials Data on Ba3Co8Sn3O20 by Materials Project

description: Ba3Co8Sn3O20 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.69–3.23 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are two shorter (2.71 Å) and four longer (2.89 Å) Ba–O bond lengths. There are two inequivalent Co+2.75+ sites. In the first Co+2.75+ site, Co+2.75+ is bonded to four O2- atoms to form CoO4 tetrahedra that share a cornercorner with one SnO6 octahedra and corners with four CoO4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Co–O bond distances ranging from 1.85–1.93 Å. In the second Co+2.75+ site, Co+2.75+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with three SnO6 octahedra and corners with three equivalent CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–61°. There are a spread of Co–O bond distances ranging from 1.86–1.97 Å. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with four equivalent CoO4 tetrahedra and edges with four equivalent SnO6 octahedra. There are two shorter (2.07 Å) and four longer (2.10 Å) Sn–O bond lengths. In the second Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six CoO4 tetrahedra and edges with three SnO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.05–2.21 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two Co+2.75+ and one Sn4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+ and two Co+2.75+ atoms. In the third O2- site, O2- is bonded to two Ba2+ and two Co+2.75+ atoms to form a mixture of distorted edge and corner-sharing OBa2Co2 tetrahedra. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one Co+2.75+, and two Sn4+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ba2+ and two equivalent Co+2.75+ atoms. In the sixth O2- site, O2- is bonded to one Ba2+ and three Sn4+ atoms to form distorted OBaSn3 tetrahedra that share corners with three OBa2Co2 tetrahedra and an edgeedge with one OBaSn3 tetrahedra.
DOI: 10.17188/1679658
title: Materials Data on PbS2N3 by Materials Project

description: PbN3S2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four PbN3S2 clusters. Pb4+ is bonded in a 1-coordinate geometry to two N and one S2- atom. There are one shorter (2.27 Å) and one longer (2.40 Å) Pb–N bond lengths. The Pb–S bond length is 2.75 Å. There are three inequivalent N sites. In the first N site, N is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.62 Å) and one longer (1.66 Å) N–S bond length. In the second N site, N is bonded in a bent 120 degrees geometry to one Pb4+ and one S2- atom. The N–S bond length is 1.53 Å. In the third N site, N is bonded in a distorted single-bond geometry to one Pb4+ atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to one Pb4+ and one N atom. In the second S2- site, S2- is bonded in a bent 120 degrees geometry to two N atoms.
DOI: 10.17188/1679659
title: Materials Data on FeOF 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: 10.17188/1679660
title: Materials Data on Na3IrF6 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: 10.17188/1679661
title: Materials Data on Li2FeWO6 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: 10.17188/1679663
title: Materials Data on Tm5Zr3(Ni4As3)4 by Materials Project

description: Tm5Zr3(Ni4As3)4 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded in a 8-coordinate geometry to ten Ni and six As atoms. There are a spread of Tm–Ni bond distances ranging from 3.02–3.33 Å. There are two shorter (2.95 Å) and four longer (3.00 Å) Tm–As bond lengths. In the second Tm site, Tm is bonded in a 6-coordinate geometry to nine Ni and six equivalent As atoms. There are six shorter (3.20 Å) and three longer (3.24 Å) Tm–Ni bond lengths. All Tm–As bond lengths are 2.96 Å. Zr is bonded in a 1-coordinate geometry to eight Ni and five As atoms. There are a spread of Zr–Ni bond distances ranging from 2.82–2.97 Å. There are one shorter (2.65 Å) and four longer (2.78 Å) Zr–As bond lengths. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded in a 4-coordinate geometry to two equivalent Tm, two equivalent Zr, and four As atoms. There are two shorter (2.33 Å) and two longer (2.43 Å) Ni–As bond lengths. In the second Ni site, Ni is bonded in a 4-coordinate geometry to three Tm, one Zr, and four As atoms. There are a spread of Ni–As bond distances ranging from 2.33–2.42 Å. In the third Ni site, Ni is bonded in a 4-coordinate geometry to three Tm, two equivalent Zr, and four As atoms. There are a spread of Ni–As bond distances ranging from 2.38–2.51 Å. In the fourth Ni site, Ni is bonded in a distorted trigonal planar geometry to six equivalent Tm and three equivalent As atoms. All Ni–As bond lengths are 2.25 Å. There are three inequivalent As sites. In the first As site, As is bonded in a 9-coordinate geometry to two equivalent Tm, one Zr, and six Ni atoms. In the second As site, As is bonded in a 9-coordinate geometry to four equivalent Tm and five Ni atoms. In the third As site, As is bonded in a 9-coordinate geometry to two equivalent Tm, two equivalent Zr, and five Ni atoms.