cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1188666
title: Materials Data on Cs3TiF7 by Materials Project

description: Cs3TiF7 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Cs–F bond distances ranging from 3.03–3.27 Å. In the second Cs1+ site, Cs1+ is bonded to six F1- atoms to form CsF6 octahedra that share corners with four equivalent TiF6 octahedra and corners with six equivalent CsF6 octahedra. The corner-sharing octahedra tilt angles range from 0–69°. There are two shorter (3.19 Å) and four longer (3.27 Å) Cs–F bond lengths. Ti4+ is bonded to six F1- atoms to form TiF6 octahedra that share corners with four equivalent CsF6 octahedra. The corner-sharing octahedral tilt angles are 69°. There is two shorter (1.89 Å) and four longer (1.90 Å) Ti–F bond length. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to three equivalent Cs1+ and one Ti4+ atom. In the second F1- site, F1- is bonded to six Cs1+ atoms to form corner-sharing FCs6 octahedra. The corner-sharing octahedra tilt angles range from 0–25°. In the third F1- site, F1- is bonded in a single-bond geometry to four Cs1+ and one Ti4+ atom.
DOI: 10.5281/zenodo.3752076
title: IODP Expedition 362 Visual core description

description: Descriptions of samples, generally at the section half and smear slide or thin section scale, were performed by shipboard scientists and recorded in the JRSO description software. Descriptive data for both macroscopic and microscopic examination were collected in a Microscoft Excel workbook by hole. A zip file of the entire expedition's observations is also available.
DOI: 10.17188/1188667
title: Materials Data on Rb3TiF7 by Materials Project

description: Rb3TiF7 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Rb–F bond distances ranging from 2.83–3.10 Å. In the second Rb1+ site, Rb1+ is bonded to six F1- atoms to form RbF6 octahedra that share corners with four equivalent TiF6 octahedra and corners with six equivalent RbF6 octahedra. The corner-sharing octahedra tilt angles range from 0–70°. There are two shorter (3.02 Å) and four longer (3.11 Å) Rb–F bond lengths. Ti4+ is bonded to six F1- atoms to form TiF6 octahedra that share corners with four equivalent RbF6 octahedra. The corner-sharing octahedral tilt angles are 70°. All Ti–F bond lengths are 1.89 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to three equivalent Rb1+ and one Ti4+ atom. In the second F1- site, F1- is bonded to six Rb1+ atoms to form corner-sharing FRb6 octahedra. The corner-sharing octahedra tilt angles range from 0–26°. In the third F1- site, F1- is bonded in a distorted single-bond geometry to four Rb1+ and one Ti4+ atom.
DOI: 10.17188/1188668
title: Materials Data on CsBeF3 by Materials Project

description: CsBeF3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Cs–F bond distances ranging from 3.02–3.49 Å. Be2+ is bonded to four F1- atoms to form corner-sharing BeF4 tetrahedra. There are a spread of Be–F bond distances ranging from 1.53–1.62 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Cs1+ and two equivalent Be2+ atoms. In the second F1- site, F1- is bonded in a single-bond geometry to three equivalent Cs1+ and one Be2+ atom.
DOI: 10.17188/1188676
title: Materials Data on LiAuF4 by Materials Project

description: LiAuF4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded to six F1- atoms to form distorted edge-sharing LiF6 octahedra. There are a spread of Li–F bond distances ranging from 2.01–2.24 Å. Au3+ is bonded in a square co-planar geometry to four F1- atoms. There is two shorter (1.97 Å) and two longer (1.98 Å) Au–F bond length. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one Au3+ atom. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one Au3+ atom.
DOI: 10.17188/1188677
title: Materials Data on LiYbF4 by Materials Project

description: LiYbF4 is Zircon-like structured and crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four equivalent F1- atoms. All Li–F bond lengths are 1.94 Å. Yb3+ is bonded in a 8-coordinate geometry to eight equivalent F1- atoms. All Yb–F bond lengths are 2.30 Å. F1- is bonded in a 3-coordinate geometry to one Li1+ and two equivalent Yb3+ atoms.
DOI: 10.17188/1188678
title: Materials Data on SrCuF4 by Materials Project

description: SrCuF4 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight equivalent F1- atoms. All Sr–F bond lengths are 2.52 Å. Cu2+ is bonded in a square co-planar geometry to four equivalent F1- atoms. All Cu–F bond lengths are 1.92 Å. F1- is bonded in a distorted trigonal planar geometry to two equivalent Sr2+ and one Cu2+ atom.
DOI: 10.17188/1188679
title: Materials Data on CaCuF4 by Materials Project

description: CaCuF4 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight equivalent F1- atoms. All Ca–F bond lengths are 2.38 Å. Cu2+ is bonded in a square co-planar geometry to four equivalent F1- atoms. All Cu–F bond lengths are 1.92 Å. F1- is bonded in a distorted trigonal planar geometry to two equivalent Ca2+ and one Cu2+ atom.
DOI: 10.17188/1188680
title: Materials Data on BaCuF4 by Materials Project

description: BaCuF4 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Ba2+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of Ba–F bond distances ranging from 2.67–3.22 Å. Cu2+ is bonded to six F1- atoms to form corner-sharing CuF6 octahedra. The corner-sharing octahedra tilt angles range from 9–27°. There are a spread of Cu–F bond distances ranging from 1.97–2.19 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to three equivalent Ba2+ and two equivalent Cu2+ atoms. In the second F1- site, F1- is bonded in a 1-coordinate geometry to three equivalent Ba2+ and one Cu2+ atom. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+ and two equivalent Cu2+ atoms. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to three equivalent Ba2+ and one Cu2+ atom.
DOI: 10.17188/1188681
title: Materials Data on MgSeO3 by Materials Project

description: MgSeO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form corner-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of Mg–O bond distances ranging from 2.12–2.21 Å. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.75 Å) and two longer (1.76 Å) Se–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mg2+ and one Se4+ atom. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to two equivalent Mg2+ and one Se4+ atom.
DOI: 10.17188/1188682
title: Materials Data on LaAl4Co by Materials Project

description: LaCoAl4 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. La is bonded in a 1-coordinate geometry to one Co and twelve Al atoms. The La–Co bond length is 3.02 Å. There are a spread of La–Al bond distances ranging from 3.15–3.33 Å. Co is bonded in a 9-coordinate geometry to one La and eight Al atoms. There are two shorter (2.31 Å) and six longer (2.57 Å) Co–Al bond lengths. There are three inequivalent Al sites. In the first Al site, Al is bonded in a linear geometry to two equivalent La, two equivalent Co, and eight Al atoms. There are four shorter (2.82 Å) and four longer (2.93 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 4-coordinate geometry to two equivalent La, two equivalent Co, and eight Al atoms. There are two shorter (2.73 Å) and two longer (3.02 Å) Al–Al bond lengths. In the third Al site, Al is bonded in a 2-coordinate geometry to four equivalent La, two equivalent Co, and six Al atoms. There are one shorter (2.76 Å) and one longer (3.12 Å) Al–Al bond lengths.
DOI: 10.17188/1188683
title: Materials Data on SrZnSb2 by Materials Project

description: SrZnSb2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight Sb2- atoms. There are a spread of Sr–Sb bond distances ranging from 3.44–3.50 Å. Zn2+ is bonded to four equivalent Sb2- atoms to form a mixture of corner and edge-sharing ZnSb4 tetrahedra. There are two shorter (2.79 Å) and two longer (2.80 Å) Zn–Sb bond lengths. There are two inequivalent Sb2- sites. In the first Sb2- site, Sb2- is bonded in a 8-coordinate geometry to four equivalent Sr2+ and four equivalent Sb2- atoms. There are two shorter (2.99 Å) and two longer (3.31 Å) Sb–Sb bond lengths. In the second Sb2- site, Sb2- is bonded in a 8-coordinate geometry to four equivalent Sr2+ and four equivalent Zn2+ atoms.
DOI: 10.17188/1188684
title: Materials Data on CaAgP by Materials Project

description: CaAgP crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Ca2+ is bonded in a 5-coordinate geometry to five P3- atoms. There are one shorter (2.91 Å) and four longer (3.00 Å) Ca–P bond lengths. Ag1+ is bonded in a 4-coordinate geometry to four P3- atoms. There are two shorter (2.69 Å) and two longer (2.76 Å) Ag–P bond lengths. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded in a 9-coordinate geometry to three equivalent Ca2+ and six equivalent Ag1+ atoms. In the second P3- site, P3- is bonded in a 9-coordinate geometry to six equivalent Ca2+ and three equivalent Ag1+ atoms.
DOI: 10.17188/1188685
title: Materials Data on Li5Tl2 by Materials Project

description: Li5Tl2 crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three Li5Tl2 sheets oriented in the (0, 0, 1) direction. there are three inequivalent Li sites. In the first Li site, Li is bonded in a 8-coordinate geometry to eight Li and six equivalent Tl atoms. There are six shorter (2.90 Å) and two longer (2.98 Å) Li–Li bond lengths. All Li–Tl bond lengths are 3.32 Å. In the second Li site, Li is bonded in a 3-coordinate geometry to one Li and three equivalent Tl atoms. All Li–Tl bond lengths are 2.95 Å. In the third Li site, Li is bonded to three equivalent Li and four equivalent Tl atoms to form a mixture of distorted corner, edge, and face-sharing LiLi3Tl4 tetrahedra. There are one shorter (2.84 Å) and three longer (2.88 Å) Li–Tl bond lengths. Tl is bonded in a 7-coordinate geometry to ten Li atoms.
DOI: 10.17188/1188686
title: Materials Data on Sr2Ta2O7 by Materials Project

description: Sr2Ta2O7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are four shorter (2.51 Å) and two longer (2.59 Å) Sr–O bond lengths. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with six equivalent SrO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, and faces with eight TaO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.65–2.88 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with four TaO6 octahedra and faces with two equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 10–16°. There are a spread of Ta–O bond distances ranging from 1.88–2.17 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and faces with six equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–12°. There are a spread of Ta–O bond distances ranging from 1.92–2.09 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to three equivalent Sr2+ and two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two Ta5+ atoms. In the fourth O2- site, O2- is bonded to three equivalent Sr2+ and one Ta5+ atom to form a mixture of distorted edge and corner-sharing OSr3Ta tetrahedra. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to one Sr2+ and two equivalent Ta5+ atoms.
DOI: 10.17188/1188687
title: Materials Data on La3NbO7 by Materials Project

description: La3NbO7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to seven O2- atoms to form distorted LaO7 pentagonal bipyramids that share corners with two equivalent NbO6 octahedra, corners with three equivalent LaO7 pentagonal bipyramids, edges with two equivalent NbO6 octahedra, and edges with two equivalent LaO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 39°. There are a spread of La–O bond distances ranging from 2.34–2.77 Å. In the second La3+ site, La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.45 Å) and four longer (2.78 Å) La–O bond lengths. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four equivalent LaO7 pentagonal bipyramids, and edges with four equivalent LaO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 28°. All Nb–O bond lengths are 2.02 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent La3+ and two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded to four La3+ atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Nb5+ atom.
DOI: 10.17188/1188688
title: Materials Data on CuF2 by Materials Project

description: CuF2 is zeta iron carbide-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cu2+ is bonded to six equivalent F1- atoms to form a mixture of corner and edge-sharing CuF6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Cu–F bond distances ranging from 1.95–2.27 Å. F1- is bonded in a distorted trigonal planar geometry to three equivalent Cu2+ atoms.
DOI: 10.17188/1188689
title: Materials Data on Sr3La2(BO3)4 by Materials Project

description: Sr3La2(BO3)4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–3.11 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–2.91 Å. In the third Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–2.88 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.79 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.67 Å. There are four inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.41 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.40 Å) B–O bond length. In the third 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 1.38–1.40 Å. In the fourth 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 1.38–1.40 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+, one La3+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+, one La3+, and one B3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sr2+, two La3+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sr2+, one La3+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three La3+ and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Sr2+, one La3+, and one B3+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Sr2+, one La3+, and one B3+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sr2+, one La3+, and one B3+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+, one La3+, and one B3+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two Sr2+, one La3+, and one B3+ atom. In the eleventh O2- site, O2- is bonded to three Sr2+ and one B3+ atom to form distorted corner-sharing OSr3B tetrahedra. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one Sr2+, three La3+, and one B3+ atom.
DOI: 10.17188/1188690
title: Materials Data on Nd by Materials Project

description: Nd is alpha La structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded to twelve Nd atoms to form a mixture of edge, face, and corner-sharing NdNd12 cuboctahedra. There are six shorter (3.67 Å) and six longer (3.71 Å) Nd–Nd bond lengths. In the second Nd site, Nd is bonded to twelve Nd atoms to form a mixture of edge, face, and corner-sharing NdNd12 cuboctahedra. All Nd–Nd bond lengths are 3.71 Å.
DOI: 10.5281/zenodo.3752086
title: IODP Expedition 362 Gas safety report

description: This composite report returns data from two different gas chromatograph configurations (GC3 and NGA). Each row combines data from several measurements made on the same sample at the same time for a particular headspace or vacutainer sample. If data do not exist for a particular expedition, the column does not appear. Gas samples were measured by gas chromatography and either flame ionization detection (GC-FID) or thermal conductivity detection (GC-TCD). Reported analytes may include methane, ethane, ethene, propane, propene, n-butane, i-butane, n-pentane, i-pentane, n-hexane, i-hexane, n-heptane, i-heptane, nitrogen, oxygen, carbon monoxide, carbon dioxide, and hydrogen sulfide. When data are available, methane to (ethane + ethene) ratio (C<sub>1</sub>/C<sub>2</sub>ratio) is reported. To identify individual samples and tests, see each separate analysis (GC3, NGAFID, and/or NGATCD).
DOI: 10.17188/1188691
title: Materials Data on Sc11Ir4 by Materials Project

description: Sc11Ir4 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of four Sc6Ir clusters and one Sc16Ir7 framework. In each Sc6Ir cluster, Sc is bonded in a single-bond geometry to one Ir atom. The Sc–Ir bond length is 2.66 Å. Ir is bonded in an octahedral geometry to six equivalent Sc atoms. In the Sc16Ir7 framework, there are two inequivalent Sc sites. In the first Sc site, Sc is bonded to four Ir atoms to form a mixture of distorted corner and edge-sharing ScIr4 tetrahedra. There are one shorter (2.72 Å) and three longer (2.96 Å) Sc–Ir bond lengths. In the second Sc site, Sc is bonded in a trigonal planar geometry to three equivalent Ir atoms. All Sc–Ir bond lengths are 2.74 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a body-centered cubic geometry to eight equivalent Sc atoms. In the second Ir site, Ir is bonded in a 12-coordinate geometry to eight Sc atoms.
DOI: 10.5281/zenodo.3752085
title: IODP Expedition 362 Gas safety report

description: This composite report returns data from two different gas chromatograph configurations (GC3 and NGA). Each row combines data from several measurements made on the same sample at the same time for a particular headspace or vacutainer sample. If data do not exist for a particular expedition, the column does not appear. Gas samples were measured by gas chromatography and either flame ionization detection (GC-FID) or thermal conductivity detection (GC-TCD). Reported analytes may include methane, ethane, ethene, propane, propene, n-butane, i-butane, n-pentane, i-pentane, n-hexane, i-hexane, n-heptane, i-heptane, nitrogen, oxygen, carbon monoxide, carbon dioxide, and hydrogen sulfide. When data are available, methane to (ethane + ethene) ratio (C<sub>1</sub>/C<sub>2</sub>ratio) is reported. To identify individual samples and tests, see each separate analysis (GC3, NGAFID, and/or NGATCD).
DOI: 10.17188/1188692
title: Materials Data on Sc11Os4 by Materials Project

description: Sc16Os7Sc6Os crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of four Sc6Os clusters and one Sc16Os7 framework. In each Sc6Os cluster, Sc is bonded in a single-bond geometry to one Os atom. The Sc–Os bond length is 2.66 Å. Os is bonded in an octahedral geometry to six equivalent Sc atoms. In the Sc16Os7 framework, there are two inequivalent Sc sites. In the first Sc site, Sc is bonded in a distorted trigonal planar geometry to three equivalent Os atoms. All Sc–Os bond lengths are 2.74 Å. In the second Sc site, Sc is bonded to four Os atoms to form a mixture of distorted corner and edge-sharing ScOs4 tetrahedra. There are one shorter (2.72 Å) and three longer (2.96 Å) Sc–Os bond lengths. There are two inequivalent Os sites. In the first Os site, Os is bonded in a body-centered cubic geometry to eight equivalent Sc atoms. In the second Os site, Os is bonded in a 12-coordinate geometry to eight Sc atoms.