cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1707373
title: Materials Data on Cd2Cu2P2H5SO12 by Materials Project

description: Cu2Cd2P2H5SO12 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cu+1.50+ is bonded in a 4-coordinate geometry to one H1+ and three O2- atoms. The Cu–H bond length is 2.15 Å. There is two shorter (1.91 Å) and one longer (2.07 Å) Cu–O bond length. Cd2+ is bonded to five O2- atoms to form distorted CdO5 trigonal bipyramids that share a cornercorner with one SO4 tetrahedra, corners with two equivalent PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.18–2.38 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CdO5 trigonal bipyramids and an edgeedge with one CdO5 trigonal bipyramid. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one H1+ atom. The H–H bond length is 0.76 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. In the third H1+ site, H1+ is bonded in a bent 120 degrees geometry to one Cu+1.50+ and one H1+ atom. S2+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent CdO5 trigonal bipyramids. There are a spread of S–O bond distances ranging from 1.45–1.62 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu+1.50+, one Cd2+, and one P5+ atom. In the third O2- site, O2- is bonded in a water-like geometry to one H1+ and one S2+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Cu+1.50+, one Cd2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Cu+1.50+, one Cd2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one S2+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Cd2+ and one S2+ atom.
DOI: 10.17188/1707374
title: Materials Data on LiV(PO4)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: 10.17188/1707375
title: Materials Data on TiReSi by Materials Project

description: TiReSi crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Ti is bonded in a 11-coordinate geometry to six equivalent Re and five Si atoms. There are two shorter (2.79 Å) and four longer (2.92 Å) Ti–Re bond lengths. There are four shorter (2.64 Å) and one longer (2.76 Å) Ti–Si bond lengths. Re is bonded in a 10-coordinate geometry to six equivalent Ti and four Si atoms. There are two shorter (2.42 Å) and two longer (2.55 Å) Re–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to three equivalent Ti and six equivalent Re atoms. In the second Si site, Si is bonded in a 9-coordinate geometry to six equivalent Ti and three equivalent Re atoms.
DOI: 10.17188/1707376
title: Materials Data on Sb by Materials Project

description: Sb crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are nine inequivalent Sb sites. In the first Sb site, Sb is bonded in a distorted rectangular see-saw-like geometry to four Sb atoms. There are two shorter (2.96 Å) and two longer (3.15 Å) Sb–Sb bond lengths. In the second Sb site, Sb is bonded in a 4-coordinate geometry to four Sb atoms. There are two shorter (2.99 Å) and two longer (3.04 Å) Sb–Sb bond lengths. In the third Sb site, Sb is bonded in a distorted rectangular see-saw-like geometry to four Sb atoms. There are two shorter (2.95 Å) and two longer (3.20 Å) Sb–Sb bond lengths. In the fourth Sb site, Sb is bonded in a distorted hexagonal planar geometry to six Sb atoms. There are a spread of Sb–Sb bond distances ranging from 3.08–3.26 Å. In the fifth Sb site, Sb is bonded in a 4-coordinate geometry to four Sb atoms. There are a spread of Sb–Sb bond distances ranging from 2.94–3.26 Å. In the sixth Sb site, Sb is bonded in a 7-coordinate geometry to seven Sb atoms. There are a spread of Sb–Sb bond distances ranging from 3.02–3.35 Å. In the seventh Sb site, Sb is bonded in a 5-coordinate geometry to five Sb atoms. There are one shorter (2.93 Å) and one longer (3.08 Å) Sb–Sb bond lengths. In the eighth Sb site, Sb is bonded in a 4-coordinate geometry to four Sb atoms. In the ninth Sb site, Sb is bonded in a 5-coordinate geometry to five Sb atoms.
DOI: 10.17188/1707377
title: Materials Data on Pr2MgS4 by Materials Project

description: MgPr2S4 is Spinel-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg2+ is bonded to four S2- atoms to form MgS4 tetrahedra that share corners with six PrS6 octahedra and edges with three PrS6 octahedra. The corner-sharing octahedra tilt angles range from 60–62°. There are a spread of Mg–S bond distances ranging from 2.42–2.49 Å. There are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded to six S2- atoms to form PrS6 octahedra that share corners with four equivalent PrS6 octahedra, corners with two equivalent MgS4 tetrahedra, edges with four PrS6 octahedra, and edges with two equivalent MgS4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of Pr–S bond distances ranging from 2.84–2.90 Å. In the second Pr3+ site, Pr3+ is bonded to six S2- atoms to form PrS6 octahedra that share corners with eight PrS6 octahedra, corners with four equivalent MgS4 tetrahedra, edges with two equivalent PrS6 octahedra, and an edgeedge with one MgS4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–58°. There are a spread of Pr–S bond distances ranging from 2.84–2.94 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Pr3+ atoms. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Pr3+ atoms. In the third S2- site, S2- is bonded to one Mg2+ and three Pr3+ atoms to form distorted corner-sharing SPr3Mg tetrahedra.
DOI: 10.17188/1707378
title: Materials Data on PrH12(NO5)3 by Materials Project

description: PrH6(NO4)3(H2O)3 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of six water molecules and one PrH6(NO4)3 cluster. In the PrH6(NO4)3 cluster, Pr3+ is bonded in a 2-coordinate geometry to one H1+ and seven O2- atoms. The Pr–H bond length is 2.32 Å. There are a spread of Pr–O bond distances ranging from 2.06–3.08 Å. There are three inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.09–1.76 Å. In the second N5+ site, N5+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.25–1.61 Å. In the third N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.06–1.31 Å. There are six 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 1.42 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one Pr3+ and one O2- atom. The H–O bond length is 1.08 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.85 Å. In the fourth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (0.72 Å) and one longer (1.63 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.14 Å. In the sixth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (0.91 Å) and one longer (1.58 Å) H–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Pr3+ and one N5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Pr3+ and one N5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one N5+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Pr3+ and one N5+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to one Pr3+, one N5+, and one H1+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Pr3+ and one N5+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Pr3+ and two H1+ atoms. In the eleventh O2- site, O2- is bonded in an L-shaped geometry to one Pr3+ and two H1+ atoms. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to two H1+ atoms.
DOI: 10.17188/1707379
title: Materials Data on LiAlCoO3 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: 10.17188/1707380
title: Materials Data on SrMg by Materials Project

description: SrMg crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a 12-coordinate geometry to four equivalent Sr and eight Mg atoms. There are two shorter (3.87 Å) and two longer (3.98 Å) Sr–Sr bond lengths. There are a spread of Sr–Mg bond distances ranging from 3.58–3.93 Å. In the second Sr site, Sr is bonded in a 12-coordinate geometry to five Sr and seven Mg atoms. There are one shorter (3.69 Å) and two longer (3.77 Å) Sr–Sr bond lengths. There are a spread of Sr–Mg bond distances ranging from 3.61–3.89 Å. There are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 7-coordinate geometry to seven Sr atoms. In the second Mg site, Mg is bonded in a 8-coordinate geometry to eight Sr atoms.
DOI: 10.17188/1707382
title: Materials Data on Li3Mn4(BO3)4 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: 10.17188/1707383
title: Materials Data on Zr10Al6O by Materials Project

description: Zr10Al6O crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are eight inequivalent Zr sites. In the first Zr site, Zr is bonded in a 6-coordinate geometry to six Al atoms. There are a spread of Zr–Al bond distances ranging from 2.86–2.96 Å. In the second Zr site, Zr is bonded in a 6-coordinate geometry to six Al atoms. There are a spread of Zr–Al bond distances ranging from 2.86–2.95 Å. In the third Zr site, Zr is bonded in a distorted single-bond geometry to five Al and one O atom. There are a spread of Zr–Al bond distances ranging from 2.86–3.25 Å. The Zr–O bond length is 2.39 Å. In the fourth Zr site, Zr is bonded in a distorted single-bond geometry to five Al and one O atom. There are a spread of Zr–Al bond distances ranging from 2.86–3.26 Å. The Zr–O bond length is 2.36 Å. In the fifth Zr site, Zr is bonded in a distorted single-bond geometry to five Al and one O atom. There are a spread of Zr–Al bond distances ranging from 2.87–3.17 Å. The Zr–O bond length is 2.36 Å. In the sixth Zr site, Zr is bonded in a distorted single-bond geometry to five Al and one O atom. There are a spread of Zr–Al bond distances ranging from 2.87–3.19 Å. The Zr–O bond length is 2.37 Å. In the seventh Zr site, Zr is bonded in a distorted single-bond geometry to five Al and one O atom. There are a spread of Zr–Al bond distances ranging from 2.86–3.30 Å. The Zr–O bond length is 2.35 Å. In the eighth Zr site, Zr is bonded in a distorted single-bond geometry to five Al and one O atom. There are a spread of Zr–Al bond distances ranging from 2.86–3.30 Å. The Zr–O bond length is 2.37 Å. There are six inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to nine Zr and one Al atom. The Al–Al bond length is 2.87 Å. In the second Al site, Al is bonded in a 10-coordinate geometry to nine Zr and one Al atom. In the third Al site, Al is bonded in a 10-coordinate geometry to nine Zr and one Al atom. The Al–Al bond length is 2.91 Å. In the fourth Al site, Al is bonded in a 9-coordinate geometry to nine Zr atoms. In the fifth Al site, Al is bonded in a 9-coordinate geometry to nine Zr atoms. In the sixth Al site, Al is bonded in a 10-coordinate geometry to nine Zr and one Al atom. There are three inequivalent O sites. In the first O site, O is bonded in an octahedral geometry to six Zr atoms. In the second O site, O is bonded in an octahedral geometry to six Zr atoms. In the third O site, O is bonded in an octahedral geometry to six Zr atoms.
DOI: 10.17188/1707384
title: Materials Data on LaBWO6 by Materials Project

description: LaBWO6 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.44–2.84 Å. W6+ is bonded to five O2- atoms to form distorted corner-sharing WO5 trigonal bipyramids. There are a spread of W–O bond distances ranging from 1.80–2.27 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.34 Å) and two longer (1.40 Å) B–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent La3+ and one W6+ atom. In the second O2- site, O2- is bonded in a linear geometry to one La3+ and one W6+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to two equivalent W6+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent La3+ and one W6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent La3+ and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one La3+ and two equivalent B3+ atoms.
DOI: 10.17188/1707385
title: Materials Data on RbP by Materials Project

description: PRb is Halite, Rock Salt structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Rb1+ is bonded to six equivalent P1- atoms to form a mixture of edge and corner-sharing RbP6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Rb–P bond lengths are 3.52 Å. P1- is bonded to six equivalent Rb1+ atoms to form a mixture of edge and corner-sharing PRb6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1707386
title: Materials Data on Co(IO3)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: 10.17188/1707387
title: Materials Data on CdCu2(SO4)2 by Materials Project

description: Cu2Cd(SO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cu1+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Cu–O bond distances ranging from 1.93–2.18 Å. Cd2+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of Cd–O bond distances ranging from 2.11–2.52 Å. S6+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.51 Å) and one longer (1.52 Å) S–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Cd2+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cu1+ and one S6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Cu1+, one Cd2+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Cu1+, one Cd2+, and one S6+ atom.
DOI: 10.17188/1707388
title: Materials Data on Ac3Ce by Materials Project

description: Ac3Ce is Magnesium-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ac is bonded to eight equivalent Ac and four equivalent Ce atoms to form AcAc8Ce4 cuboctahedra that share corners with four equivalent CeAc12 cuboctahedra, corners with fourteen equivalent AcAc8Ce4 cuboctahedra, edges with six equivalent CeAc12 cuboctahedra, edges with twelve equivalent AcAc8Ce4 cuboctahedra, faces with four equivalent CeAc12 cuboctahedra, and faces with sixteen equivalent AcAc8Ce4 cuboctahedra. There are a spread of Ac–Ac bond distances ranging from 3.87–3.98 Å. There are two shorter (3.88 Å) and two longer (3.93 Å) Ac–Ce bond lengths. Ce is bonded to twelve equivalent Ac atoms to form CeAc12 cuboctahedra that share corners with six equivalent CeAc12 cuboctahedra, corners with twelve equivalent AcAc8Ce4 cuboctahedra, edges with eighteen equivalent AcAc8Ce4 cuboctahedra, faces with eight equivalent CeAc12 cuboctahedra, and faces with twelve equivalent AcAc8Ce4 cuboctahedra.
DOI: 10.17188/1707389
title: Materials Data on Nb2Co3Ge by Materials Project

description: Nb2Co3Ge crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Nb is bonded in a 12-coordinate geometry to four equivalent Nb, nine equivalent Co, and three equivalent Ge atoms. There are one shorter (2.90 Å) and three longer (2.98 Å) Nb–Nb bond lengths. There are three shorter (2.76 Å) and six longer (2.85 Å) Nb–Co bond lengths. All Nb–Ge bond lengths are 2.87 Å. Co is bonded to six equivalent Nb, four equivalent Co, and two equivalent Ge atoms to form distorted CoNb6Co4Ge2 cuboctahedra that share corners with four equivalent GeNb6Co6 cuboctahedra, corners with fourteen equivalent CoNb6Co4Ge2 cuboctahedra, edges with six equivalent CoNb6Co4Ge2 cuboctahedra, faces with six equivalent GeNb6Co6 cuboctahedra, and faces with twelve equivalent CoNb6Co4Ge2 cuboctahedra. There are two shorter (2.37 Å) and two longer (2.53 Å) Co–Co bond lengths. Both Co–Ge bond lengths are 2.41 Å. Ge is bonded to six equivalent Nb and six equivalent Co atoms to form GeNb6Co6 cuboctahedra that share corners with twelve equivalent CoNb6Co4Ge2 cuboctahedra, edges with six equivalent GeNb6Co6 cuboctahedra, faces with two equivalent GeNb6Co6 cuboctahedra, and faces with eighteen equivalent CoNb6Co4Ge2 cuboctahedra.
DOI: 10.17188/1707390
title: Materials Data on MnNb2Os by Materials Project

description: Nb2MnOs crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Nb2MnOs ribbons oriented in the (1, 0, 0) direction. Nb is bonded in a linear geometry to one Mn and one Os atom. The Nb–Mn bond length is 2.58 Å. The Nb–Os bond length is 2.32 Å. Mn is bonded in a linear geometry to two equivalent Nb atoms. Os is bonded in a linear geometry to two equivalent Nb atoms.
DOI: 10.17188/1707391
title: Materials Data on Ce5Ge3C by Materials Project

description: Ce5Ge3C crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 6-coordinate geometry to six equivalent Ge atoms. All Ce–Ge bond lengths are 3.14 Å. In the second Ce site, Ce is bonded in a 7-coordinate geometry to five equivalent Ge and two equivalent C atoms. There are a spread of Ce–Ge bond distances ranging from 3.04–3.47 Å. Both Ce–C bond lengths are 2.54 Å. Ge is bonded in a 9-coordinate geometry to nine Ce atoms. C is bonded to six equivalent Ce atoms to form face-sharing CCe6 octahedra.
DOI: 10.17188/1707392
title: Materials Data on Bi7O5F11 by Materials Project

description: Bi7F11O5 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are four inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to three O2- and four F1- atoms. There are a spread of Bi–O bond distances ranging from 2.24–2.37 Å. There are a spread of Bi–F bond distances ranging from 2.30–2.73 Å. In the second Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to two O2- and five F1- atoms. There are one shorter (2.16 Å) and one longer (2.44 Å) Bi–O bond lengths. There are a spread of Bi–F bond distances ranging from 2.33–2.67 Å. In the third Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to four O2- and four F1- atoms. There are two shorter (2.19 Å) and two longer (2.37 Å) Bi–O bond lengths. There are two shorter (2.82 Å) and two longer (2.85 Å) Bi–F bond lengths. In the fourth Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to two O2- and six F1- atoms. There are one shorter (2.26 Å) and one longer (2.28 Å) Bi–O bond lengths. There are a spread of Bi–F bond distances ranging from 2.24–2.69 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted tetrahedral geometry to four Bi3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the second F1- site, F1- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the third F1- site, F1- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the fifth F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Bi3+ atoms. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to three Bi3+ atoms.
DOI: 10.17188/1707393
title: Materials Data on ScZnIr2 by Materials Project

description: ScIr2Zn crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two ScIr2Zn ribbons oriented in the (1, 0, 0) direction. Sc is bonded in a linear geometry to two equivalent Ir atoms. Both Sc–Ir bond lengths are 2.25 Å. Ir is bonded in a linear geometry to one Sc and one Zn atom. The Ir–Zn bond length is 2.48 Å. Zn is bonded in a linear geometry to two equivalent Ir atoms.