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At least 829 records · Page 46
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Mn2SnSbPd4 by Materials Project

Mn2Pd4SnSb is Tungsten-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Mn is bonded in a body-centered cubic geometry to eight Pd and three equivalent Sb atoms. There are a spread of Mn–Pd bond distances ranging from 2.77–2.81 Å. All Mn–Sb bond lengths are 3.23 Å. There are four inequivalent Pd sites. In the first Pd site, Pd is bonded in a body-centered cubic geometry to four equivalent Mn, one Sn, and three equivalent Sb atoms. The Pd–Sn bond length is 2.78 Å. All Pd–Sb bond lengths are 2.80 Å. In the second Pd site, Pd is bonded in a body-centered cubic geometry to four equivalent Mn, three equivalent Sn, and one Sb atom. All Pd–Sn bond lengths are 2.79 Å. The Pd–Sb bond length is 2.79 Å. In the third Pd site, Pd is bonded in a body-centered cubic geometry to four equivalent Mn, three equivalent Sn, and one Sb atom. All Pd–Sn bond lengths are 2.79 Å. The Pd–Sb bond length is 2.79 Å. In the fourth Pd site, Pd is bonded in a body-centered cubic geometry to four equivalent Mn, three equivalent Sn, and one Sb atom. There are one shorter (2.77 Å) and three longer (2.79 Å) Pd–Mn bond lengths. All Pd–Sn bond lengths are 2.79 Å. The Pd–Sb bond length is 2.79 Å. Sn is bonded in a distorted body-centered cubic geometry to eight Pd atoms. Sb is bonded in a distorted body-centered cubic geometry to six equivalent Mn and eight Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiV3Sb2(PO4)6 by Materials Project

TiV3Sb2(PO4)6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.90 Å) and three longer (2.08 Å) Ti–O bond length. There are three inequivalent V+4.67+ sites. In the first V+4.67+ site, V+4.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (2.02 Å) and three longer (2.12 Å) V–O bond lengths. In the second V+4.67+ site, V+4.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (1.98 Å) and three longer (2.11 Å) V–O bond lengths. In the third V+4.67+ site, V+4.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (1.99 Å) and three longer (2.12 Å) V–O bond lengths. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are three shorter (2.32 Å) and three longer (2.44 Å) Sb–O bond lengths. In the second Sb site, Sb is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are three shorter (2.26 Å) and three longer (2.44 Å) Sb–O bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one TiO6 octahedra and corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 25–46°. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one TiO6 octahedra and corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 28–45°. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one V+4.67+, one Sb, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one V+4.67+, one Sb, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one Sb, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one V+4.67+, one Sb, and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr3NiSb4 by Materials Project

Cr3NiSb4 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six equivalent Sb+2.75- atoms to form a mixture of edge, corner, and face-sharing CrSb6 octahedra. The corner-sharing octahedral tilt angles are 50°. All Cr–Sb bond lengths are 2.74 Å. In the second Cr3+ site, Cr3+ is bonded to six Sb+2.75- atoms to form CrSb6 octahedra that share corners with six equivalent CrSb6 octahedra, corners with six equivalent NiSb6 octahedra, edges with six equivalent CrSb6 octahedra, a faceface with one CrSb6 octahedra, and a faceface with one NiSb6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are three shorter (2.76 Å) and three longer (2.77 Å) Cr–Sb bond lengths. Ni2+ is bonded to six equivalent Sb+2.75- atoms to form NiSb6 octahedra that share corners with twelve equivalent CrSb6 octahedra, edges with six equivalent NiSb6 octahedra, and faces with two equivalent CrSb6 octahedra. The corner-sharing octahedral tilt angles are 51°. All Ni–Sb bond lengths are 2.65 Å. There are two inequivalent Sb+2.75- sites. In the first Sb+2.75- site, Sb+2.75- is bonded in a 6-coordinate geometry to three equivalent Cr3+ and three equivalent Ni2+ atoms. In the second Sb+2.75- site, Sb+2.75- is bonded in a 6-coordinate geometry to six Cr3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti10CrSb5 by Materials Project

Ti10CrSb5 crystallizes in the tetragonal I422 space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a 6-coordinate geometry to two equivalent Ti and four equivalent Sb atoms. Both Ti–Ti bond lengths are 2.63 Å. All Ti–Sb bond lengths are 2.76 Å. In the second Ti site, Ti is bonded in a 6-coordinate geometry to one Cr and five Sb atoms. The Ti–Cr bond length is 2.70 Å. There are a spread of Ti–Sb bond distances ranging from 2.78–3.13 Å. Cr is bonded in a distorted q6 geometry to eight equivalent Ti and two equivalent Sb atoms. Both Cr–Sb bond lengths are 2.63 Å. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded in a 10-coordinate geometry to ten Ti atoms. In the second Sb site, Sb is bonded in a distorted q6 geometry to eight equivalent Ti and two equivalent Cr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg5Sb by Materials Project

Mg5Sb crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded to ten Mg and two equivalent Sb atoms to form distorted MgMg10Sb2 cuboctahedra that share corners with two equivalent SbMg10 cuboctahedra, corners with twenty MgMg10Sb2 cuboctahedra, edges with four equivalent SbMg10 cuboctahedra, edges with nine MgMg5Sb3 cuboctahedra, faces with three equivalent SbMg10 cuboctahedra, and faces with sixteen MgMg10Sb2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.16–3.26 Å. Both Mg–Sb bond lengths are 3.28 Å. In the second Mg site, Mg is bonded to five Mg and three equivalent Sb atoms to form distorted MgMg5Sb3 cuboctahedra that share corners with two equivalent SbMg10 cuboctahedra, corners with nineteen MgMg10Sb2 cuboctahedra, edges with three equivalent SbMg10 cuboctahedra, edges with thirteen MgMg10Sb2 cuboctahedra, and faces with nine MgMg10Sb2 cuboctahedra. There are two shorter (3.19 Å) and one longer (3.23 Å) Mg–Mg bond lengths. There are one shorter (3.15 Å) and two longer (3.21 Å) Mg–Sb bond lengths. In the third Mg site, Mg is bonded to six Mg and two equivalent Sb atoms to form distorted MgMg6Sb2 cuboctahedra that share corners with seven equivalent SbMg10 cuboctahedra, corners with fourteen MgMg10Sb2 cuboctahedra, an edgeedge with one SbMg10 cuboctahedra, edges with thirteen MgMg10Sb2 cuboctahedra, and faces with eleven MgMg10Sb2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.13–3.24 Å. Both Mg–Sb bond lengths are 3.16 Å. In the fourth Mg site, Mg is bonded to eleven Mg and one Sb atom to form distorted MgMg11Sb cuboctahedra that share corners with twenty-one MgMg10Sb2 cuboctahedra, edges with four equivalent SbMg10 cuboctahedra, edges with fifteen MgMg10Sb2 cuboctahedra, faces with four equivalent SbMg10 cuboctahedra, and faces with ten MgMg10Sb2 cuboctahedra. There are two shorter (3.21 Å) and two longer (3.26 Å) Mg–Mg bond lengths. The Mg–Sb bond length is 3.23 Å. In the fifth Mg site, Mg is bonded to ten Mg and two equivalent Sb atoms to form distorted MgMg10Sb2 cuboctahedra that share corners with eight equivalent SbMg10 cuboctahedra, corners with fourteen MgMg5Sb3 cuboctahedra, an edgeedge with one SbMg10 cuboctahedra, edges with twelve MgMg10Sb2 cuboctahedra, faces with three equivalent SbMg10 cuboctahedra, and faces with sixteen MgMg10Sb2 cuboctahedra. Both Mg–Mg bond lengths are 3.26 Å. Both Mg–Sb bond lengths are 3.24 Å. Sb is bonded to ten Mg atoms to form distorted SbMg10 cuboctahedra that share corners with four equivalent SbMg10 cuboctahedra, corners with nineteen MgMg10Sb2 cuboctahedra, edges with thirteen MgMg10Sb2 cuboctahedra, faces with two equivalent SbMg10 cuboctahedra, and faces with ten MgMg10Sb2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr5(Sb11O19)2 by Materials Project

Sr5Sb22O38 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to eight O2- atoms to form distorted edge-sharing SrO8 hexagonal bipyramids. There are a spread of Sr–O bond distances ranging from 2.54–2.87 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 2.50–3.15 Å. In the third Sr2+ site, Sr2+ is bonded to eight O2- atoms to form distorted edge-sharing SrO8 hexagonal bipyramids. There are a spread of Sr–O bond distances ranging from 2.53–2.80 Å. There are eleven inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 1.97–2.23 Å. In the second Sb3+ site, Sb3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.04–2.29 Å. In the third Sb3+ site, Sb3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.00–2.20 Å. In the fourth Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 1.97–2.69 Å. In the fifth Sb3+ site, Sb3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 1.98–2.33 Å. In the sixth Sb3+ site, Sb3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 1.96–2.02 Å. In the seventh Sb3+ site, Sb3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 1.95–2.07 Å. In the eighth Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.00–2.47 Å. In the ninth Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 1.95–2.41 Å. In the tenth Sb3+ site, Sb3+ is bonded in a 5-coordinate geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.01–2.26 Å. In the eleventh Sb3+ site, Sb3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 1.97–2.01 Å. There are nineteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two Sb3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two Sb3+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Sb3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two Sb3+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Sr2+ and one Sb3+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Sr2+ and two Sb3+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Sr2+ and two Sb3+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb3+ atoms. In the ninth O2- site, O2- is bonded to three Sr2+ and one Sb3+ atom to form corner-sharing OSr3Sb tetrahedra. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Sr2+ and two Sb3+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to three Sb3+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to three Sb3+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two Sb3+ atoms. In the fourteenth O2- site, O2- is bonded in a trigonal planar geometry to one Sr2+ and two Sb3+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb3+ atoms. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two Sb3+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Sb3+ atoms. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two Sb3+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted linear geometry to one Sr2+ and two Sb3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce5BiSb4 by Materials Project

Ce5BiSb4 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Ce sites. In the first Ce site, Ce is bonded to three equivalent Bi and three equivalent Sb atoms to form a mixture of edge and corner-sharing CeBi3Sb3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. All Ce–Bi bond lengths are 3.27 Å. All Ce–Sb bond lengths are 3.16 Å. In the second Ce site, Ce is bonded to six equivalent Sb atoms to form a mixture of edge and corner-sharing CeSb6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ce–Sb bond lengths are 3.20 Å. In the third Ce site, Ce is bonded to six Sb atoms to form a mixture of edge and corner-sharing CeSb6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are three shorter (3.19 Å) and three longer (3.20 Å) Ce–Sb bond lengths. Bi is bonded to six equivalent Ce atoms to form BiCe6 octahedra that share corners with six equivalent SbCe6 octahedra, edges with six equivalent BiCe6 octahedra, and edges with six equivalent SbCe6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded to six Ce atoms to form SbCe6 octahedra that share corners with three equivalent BiCe6 octahedra, corners with three equivalent SbCe6 octahedra, edges with three equivalent BiCe6 octahedra, and edges with nine SbCe6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the second Sb site, Sb is bonded to six Ce atoms to form a mixture of edge and corner-sharing SbCe6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaY4Sb3O14 by Materials Project

CaY4Sb3O14 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ca is bonded to six O atoms to form distorted CaO6 octahedra that share corners with six SbO6 octahedra. The corner-sharing octahedra tilt angles range from 62–63°. There are two shorter (2.33 Å) and four longer (2.35 Å) Ca–O bond lengths. There are three inequivalent Y sites. In the first Y site, Y is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.34–2.86 Å. In the second Y site, Y is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.33–2.80 Å. In the third Y site, Y is bonded to eight O atoms to form YO8 hexagonal bipyramids that share edges with six SbO6 octahedra. There are a spread of Y–O bond distances ranging from 2.20–2.54 Å. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded to six O atoms to form SbO6 octahedra that share corners with two equivalent CaO6 octahedra, corners with four SbO6 octahedra, and edges with two equivalent YO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 45–63°. There are four shorter (2.04 Å) and two longer (2.05 Å) Sb–O bond lengths. In the second Sb site, Sb is bonded to six O atoms to form SbO6 octahedra that share corners with two equivalent CaO6 octahedra, corners with four equivalent SbO6 octahedra, and edges with two equivalent YO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 45–62°. All Sb–O bond lengths are 2.04 Å. There are five inequivalent O sites. In the first O site, O is bonded to one Ca, two Y, and one Sb atom to form OCaY2Sb tetrahedra that share corners with ten OCaY2Sb tetrahedra, corners with two equivalent OY2Sb2 trigonal pyramids, edges with three OCaY2Sb tetrahedra, and an edgeedge with one OY2Sb2 trigonal pyramid. In the second O site, O is bonded to two Y and two Sb atoms to form distorted OY2Sb2 trigonal pyramids that share corners with six OCaY2Sb tetrahedra, corners with six equivalent OY2Sb2 trigonal pyramids, edges with three OCaY2Sb tetrahedra, and an edgeedge with one OY2Sb2 trigonal pyramid. In the third O site, O is bonded to four Y atoms to form OY4 tetrahedra that share corners with ten OCaY2Sb tetrahedra, corners with four equivalent OY2Sb2 trigonal pyramids, edges with three OCaY2Sb tetrahedra, and edges with two equivalent OY2Sb2 trigonal pyramids. In the fourth O site, O is bonded to one Ca, two equivalent Y, and one Sb atom to form OCaY2Sb tetrahedra that share corners with ten OCaY2Sb tetrahedra, corners with four equivalent OY2Sb2 trigonal pyramids, edges with three OCaY2Sb tetrahedra, and edges with two equivalent OY2Sb2 trigonal pyramids. In the fifth O site, O is bonded in a 4-coordinate geometry to two Y and two equivalent Sb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Sustainable production of radionuclidically pure antimony-119

Background Radiopharmaceutical therapy (RPT) uses radionuclides that decay via one of three therapeutically relevant decay modes (alpha, beta, and internal conversion (IC) / Auger electron (AE) emission) to deliver short range, highly damaging radiation inside of diseased cells, maintaining localized dose distribution and sparing healthy cells. Antimony-119 ( 119 Sb, t 1/2 = 38.19 h, EC = 100%) is one such IC/AE emitting radionuclide, previously limited to in silico computational investigation due to barriers in production, chemical separation, and chelation. A theranostic (therapeutic/diagnostic) pair can be formed with 119 Sb’s radioisotopic imaging analogue 117 Sb (t 1/2 = 2.80 h, E γ = 158.6 keV, I γ = 85.9%, β + = 262.4 keV, I β+ = 1.81%). Results Within, we report techniques for sustainable and cost-effective production of pre-clinical quality and quantity, radionuclidically pure 119 Sb and 117 Sb, novel low energy photon measurement techniques for 119 Sb activity determination, and physical yields for various tin target isotopic enrichments and thicknesses using (p, n) and (d, n) nuclear reactions. Additionally, we present a two-column separation providing a radioantimony yield of 73.1% ± 6.9% (N = 3) and tin separation factor of (6.8 ± 5.5) x 10 5 (N = 3). Apparent molar activity measurements for deuteron produced 117 Sb using the chelator TREN-CAM were measured at 42.4 ± 25 MBq 117 Sb/µmol (1.14 ± 0.68 mCi/µmol), and we recovered enriched 119 Sn target material at a recycling efficiency of 80.2% ± 5.5% (N = 6) with losses of 11.6 mg ± 0.8 mg (N = 6) per production. Conclusion We report significant steps in overcoming barriers in 119 Sb production, chemical isolation and purification, enriched target material recycling, and chelation, helping promote accessibility and application of this promising therapeutic radionuclide. We describe a method for 119 Sb activity measurement using its low energy gamma (23.87 keV), negating the need for attenuation correction. Finally, we report the largest yet-measured 119 Sb production yields using proton and deuteron irradiation of natural and enriched targets and radioisotopic purity > 99.8% at end of purification.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
DOE OSTI2020

Materials Data on TaSb2 by Materials Project

TaSb2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ta5+ is bonded in a 8-coordinate geometry to eight Sb+2.50- atoms. There are a spread of Ta–Sb bond distances ranging from 2.87–3.01 Å. There are two inequivalent Sb+2.50- sites. In the first Sb+2.50- site, Sb+2.50- is bonded in a 3-coordinate geometry to three equivalent Ta5+ and three equivalent Sb+2.50- atoms. There are one shorter (2.82 Å) and two longer (3.07 Å) Sb–Sb bond lengths. In the second Sb+2.50- site, Sb+2.50- is bonded in a 5-coordinate geometry to five equivalent Ta5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SbO2 by Materials Project

SbO2 is Fluorite-like structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are two inequivalent Sb sites. In the first Sb site, Sb is bonded in a body-centered cubic geometry to eight O atoms. There are six shorter (2.17 Å) and two longer (2.29 Å) Sb–O bond lengths. In the second Sb site, Sb is bonded in a body-centered cubic geometry to eight O atoms. There are two shorter (2.29 Å) and six longer (2.43 Å) Sb–O bond lengths. There are three inequivalent O sites. In the first O site, O is bonded to four equivalent Sb atoms to form a mixture of edge and corner-sharing OSb4 tetrahedra. In the second O site, O is bonded to four equivalent Sb atoms to form a mixture of edge and corner-sharing OSb4 tetrahedra. In the third O site, O is bonded to four Sb atoms to form a mixture of edge and corner-sharing OSb4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb7Mo3 by Materials Project

Mo3Sb7 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Mo5+ is bonded in a 8-coordinate geometry to eight Sb+2.14- atoms. There are four shorter (2.81 Å) and four longer (2.86 Å) Mo–Sb bond lengths. There are two inequivalent Sb+2.14- sites. In the first Sb+2.14- site, Sb+2.14- is bonded in a 8-coordinate geometry to four equivalent Mo5+ atoms. In the second Sb+2.14- site, Sb+2.14- is bonded in a 4-coordinate geometry to three equivalent Mo5+ and four equivalent Sb+2.14- atoms. There are one shorter (2.99 Å) and three longer (3.11 Å) Sb–Sb bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KSb5S8 by Materials Project

KSb5S8 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.19–3.47 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of K–S bond distances ranging from 3.29–3.88 Å. There are ten inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to five S2- atoms to form a mixture of distorted edge and corner-sharing SbS5 square pyramids. There are a spread of Sb–S bond distances ranging from 2.49–3.23 Å. In the second Sb3+ site, Sb3+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.46–3.22 Å. In the third Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.47–3.14 Å. In the fourth Sb3+ site, Sb3+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.46–3.13 Å. In the fifth Sb3+ site, Sb3+ is bonded to five S2- atoms to form distorted edge-sharing SbS5 square pyramids. There are a spread of Sb–S bond distances ranging from 2.44–3.25 Å. In the sixth Sb3+ site, Sb3+ is bonded to five S2- atoms to form distorted edge-sharing SbS5 square pyramids. There are a spread of Sb–S bond distances ranging from 2.44–3.24 Å. In the seventh Sb3+ site, Sb3+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing SbS5 square pyramids. There are a spread of Sb–S bond distances ranging from 2.54–3.09 Å. In the eighth Sb3+ site, Sb3+ is bonded in a see-saw-like geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.48–2.79 Å. In the ninth Sb3+ site, Sb3+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.48–3.17 Å. In the tenth Sb3+ site, Sb3+ is bonded to five S2- atoms to form edge-sharing SbS5 square pyramids. There are a spread of Sb–S bond distances ranging from 2.49–2.83 Å. There are sixteen inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent K1+ and two Sb3+ atoms. In the second S2- site, S2- is bonded in a distorted bent 120 degrees geometry to three Sb3+ atoms. In the third S2- site, S2- is bonded to two equivalent K1+ and two Sb3+ atoms to form a mixture of distorted edge and corner-sharing SK2Sb2 trigonal pyramids. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent K1+ and two Sb3+ atoms. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to one K1+ and four Sb3+ atoms. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to four Sb3+ atoms. In the seventh S2- site, S2- is bonded in a 4-coordinate geometry to four Sb3+ atoms. In the eighth S2- site, S2- is bonded in a 3-coordinate geometry to one K1+ and two Sb3+ atoms. In the ninth S2- site, S2- is bonded in a 3-coordinate geometry to one K1+ and two Sb3+ atoms. In the tenth S2- site, S2- is bonded in a distorted trigonal pyramidal geometry to one K1+ and three Sb3+ atoms. In the eleventh S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent K1+ and two Sb3+ atoms. In the twelfth S2- site, S2- is bonded in a 3-coordinate geometry to one K1+ and three Sb3+ atoms. In the thirteenth S2- site, S2- is bonded in a 2-coordinate geometry to three Sb3+ atoms. In the fourteenth S2- site, S2- is bonded in a 4-coordinate geometry to one K1+ and three Sb3+ atoms. In the fifteenth S2- site, S2- is bonded to one K1+ and three Sb3+ atoms to form a mixture of distorted edge and corner-sharing SKSb3 trigonal pyramids. In the sixteenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one K1+ and three Sb3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NbSb2 by Materials Project

NbSb2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Nb5+ is bonded in a 8-coordinate geometry to eight Sb+2.50- atoms. There are a spread of Nb–Sb bond distances ranging from 2.86–3.01 Å. There are two inequivalent Sb+2.50- sites. In the first Sb+2.50- site, Sb+2.50- is bonded in a 5-coordinate geometry to five equivalent Nb5+ atoms. In the second Sb+2.50- site, Sb+2.50- is bonded in a 4-coordinate geometry to three equivalent Nb5+ and three equivalent Sb+2.50- atoms. There are one shorter (2.83 Å) and two longer (3.06 Å) Sb–Sb bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb2MoSe by Materials Project

MoSb2Se crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to three Sb2- and three Se2- atoms. There are a spread of Mo–Sb bond distances ranging from 2.84–2.88 Å. There are two shorter (2.51 Å) and one longer (2.53 Å) Mo–Se bond lengths. In the second Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to three Sb2- and three Se2- atoms. There are two shorter (2.84 Å) and one longer (2.87 Å) Mo–Sb bond lengths. There are two shorter (2.51 Å) and one longer (2.53 Å) Mo–Se bond lengths. There are four inequivalent Sb2- sites. In the first Sb2- site, Sb2- is bonded in a distorted T-shaped geometry to three Sb2- atoms. There are a spread of Sb–Sb bond distances ranging from 2.90–2.94 Å. In the second Sb2- site, Sb2- is bonded in a distorted T-shaped geometry to three Sb2- atoms. The Sb–Sb bond length is 2.92 Å. In the third Sb2- site, Sb2- is bonded in a 4-coordinate geometry to three Mo6+ and five Sb2- atoms. There are a spread of Sb–Sb bond distances ranging from 3.28–3.31 Å. In the fourth Sb2- site, Sb2- is bonded in a 4-coordinate geometry to three Mo6+ and five Sb2- atoms. The Sb–Sb bond length is 3.32 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to three Mo6+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three Mo6+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TlSb5S8 by Materials Project

TlSb5S8 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Tl–S bond distances ranging from 3.19–3.87 Å. In the second Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Tl–S bond distances ranging from 3.17–3.49 Å. There are ten inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to five S2- atoms to form a mixture of corner and edge-sharing SbS5 square pyramids. There are a spread of Sb–S bond distances ranging from 2.53–3.06 Å. In the second Sb3+ site, Sb3+ is bonded in a distorted see-saw-like geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.48–2.81 Å. In the third Sb3+ site, Sb3+ is bonded to five S2- atoms to form distorted edge-sharing SbS5 square pyramids. There are a spread of Sb–S bond distances ranging from 2.45–3.19 Å. In the fourth Sb3+ site, Sb3+ is bonded to five S2- atoms to form distorted edge-sharing SbS5 square pyramids. There are a spread of Sb–S bond distances ranging from 2.45–3.22 Å. In the fifth Sb3+ site, Sb3+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.46–3.08 Å. In the sixth Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to five S2- atoms. There are a spread of Sb–S bond distances ranging from 2.48–3.32 Å. In the seventh Sb3+ site, Sb3+ is bonded in a distorted see-saw-like geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.46–3.23 Å. In the eighth Sb3+ site, Sb3+ is bonded to five S2- atoms to form a mixture of distorted corner and edge-sharing SbS5 square pyramids. There are a spread of Sb–S bond distances ranging from 2.48–3.16 Å. In the ninth Sb3+ site, Sb3+ is bonded to five S2- atoms to form edge-sharing SbS5 square pyramids. There are a spread of Sb–S bond distances ranging from 2.48–2.80 Å. In the tenth Sb3+ site, Sb3+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.48–3.11 Å. There are sixteen inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to four Sb3+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to four Sb3+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to four Sb3+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to one Tl1+ and four Sb3+ atoms. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Tl1+ and two Sb3+ atoms. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Tl1+ and two Sb3+ atoms. In the seventh S2- site, S2- is bonded in a 2-coordinate geometry to three Sb3+ atoms. In the eighth S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Tl1+ and two Sb3+ atoms. In the ninth S2- site, S2- is bonded in a 2-coordinate geometry to one Tl1+ and three Sb3+ atoms. In the tenth S2- site, S2- is bonded in a distorted trigonal pyramidal geometry to one Tl1+ and three Sb3+ atoms. In the eleventh S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Tl1+ and three Sb3+ atoms. In the twelfth S2- site, S2- is bonded in a 3-coordinate geometry to one Tl1+ and three Sb3+ atoms. In the thirteenth S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Tl1+ and two Sb3+ atoms. In the fourteenth S2- site, S2- is bonded in a 4-coordinate geometry to one Tl1+ and three Sb3+ atoms. In the fifteenth S2- site, S2- is bonded in a 3-coordinate geometry to one Tl1+ and two Sb3+ atoms. In the sixteenth S2- site, S2- is bonded in a 3-coordinate geometry to one Tl1+ and two Sb3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SbTe7SXeCl(OF4)9 by Materials Project

XeTeSCl(OF2)3SbTe6(OF5)6 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two SbTe6(OF5)6 clusters and two XeTeSCl(OF2)3 clusters. In one of the SbTe6(OF5)6 clusters, Sb is bonded to six O atoms to form SbO6 octahedra that share corners with six TeOF5 octahedra. The corner-sharing octahedra tilt angles range from 36–42°. There are a spread of Sb–O bond distances ranging from 1.99–2.01 Å. There are three inequivalent Te sites. In the first Te site, Te is bonded to one O and five F atoms to form TeOF5 octahedra that share a cornercorner with one SbO6 octahedra. The corner-sharing octahedral tilt angles are 42°. The Te–O bond length is 1.90 Å. There are a spread of Te–F bond distances ranging from 1.87–1.89 Å. In the second Te site, Te is bonded to one O and five F atoms to form TeOF5 octahedra that share a cornercorner with one SbO6 octahedra. The corner-sharing octahedral tilt angles are 36°. The Te–O bond length is 1.88 Å. There are a spread of Te–F bond distances ranging from 1.87–1.89 Å. In the third Te site, Te is bonded to one O and five F atoms to form TeOF5 octahedra that share a cornercorner with one SbO6 octahedra. The corner-sharing octahedral tilt angles are 40°. The Te–O bond length is 1.88 Å. There is one shorter (1.87 Å) and four longer (1.88 Å) Te–F bond length. There are three inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Sb and one Te atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Sb and one Te atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Sb and one Te atom. There are fifteen inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Te atom. In the second F site, F is bonded in a single-bond geometry to one Te atom. In the third F site, F is bonded in a single-bond geometry to one Te atom. In the fourth F site, F is bonded in a single-bond geometry to one Te atom. In the fifth F site, F is bonded in a single-bond geometry to one Te atom. In the sixth F site, F is bonded in a single-bond geometry to one Te atom. In the seventh F site, F is bonded in a single-bond geometry to one Te atom. In the eighth F site, F is bonded in a single-bond geometry to one Te atom. In the ninth F site, F is bonded in a single-bond geometry to one Te atom. In the tenth F site, F is bonded in a single-bond geometry to one Te atom. In the eleventh F site, F is bonded in a single-bond geometry to one Te atom. In the twelfth F site, F is bonded in a single-bond geometry to one Te atom. In the thirteenth F site, F is bonded in a single-bond geometry to one Te atom. In the fourteenth F site, F is bonded in a single-bond geometry to one Te atom. In the fifteenth F site, F is bonded in a single-bond geometry to one Te atom. In one of the SbTe6(OF5)6 clusters, Sb is bonded to six O atoms to form SbO6 octahedra that share corners with six TeOF5 octahedra. The corner-sharing octahedral tilt angles are 42°. There are four shorter (2.00 Å) and two longer (2.01 Å) Sb–O bond lengths. There are three inequivalent Te sites. In the first Te site, Te is bonded to one O and five F atoms to form TeOF5 octahedra that share a cornercorner with one SbO6 octahedra. The corner-sharing octahedral tilt angles are 42°. The Te–O bond length is 1.89 Å. There is three shorter (1.87 Å) and two longer (1.88 Å) Te–F bond length. In the second Te site, Te is bonded to one O and five F atoms to form TeOF5 octahedra that share a cornercorner with one SbO6 octahedra. The corner-sharing octahedral tilt angles are 42°. The Te–O bond length is 1.89 Å. There are a spread of Te–F bond distances ranging from 1.87–1.89 Å. In the third Te site, Te is bonded to one O and five F atoms to form TeOF5 octahedra that share a cornercorner with one SbO6 octahedra. The corner-sharing octahedral tilt angles are 42°. The Te–O bond length is 1.89 Å. There are a spread of Te–F bond distances ranging from 1.87–1.89 Å. There are three inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Sb and one Te atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Sb and one Te atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Sb and one Te atom. There are fifteen inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Te atom. In the second F site, F is bonded in a single-bond geometry to one Te atom. In the third F site, F is bonded in a single-bond geometry to one Te atom. In the fourth F site, F is bonded in a single-bond geometry to one Te atom. In the fifth F site, F is bonded in a single-bond geometry to one Te atom. In the sixth F site, F is bonded in a single-bond geometry to one Te atom. In the seventh F site, F is bonded in a single-bond geometry to one Te atom. In the eighth F site, F is bonded in a single-bond geometry to one Te atom. In the ninth F site, F is bonded in a single-bond geometry to one Te atom. In the tenth F site, F is bonded in a single-bond geometry to one Te atom. In the eleventh F site, F is bonded in a single-bond geometry to one Te atom. In the twelfth F site, F is bonded in a single-bond geometry to one Te atom. In the thirteenth F site, F is bonded in a single-bond geometry to one Te atom. In the fourteenth F site, F is bonded in a single-bond geometry to one Te atom. In the fifteenth F site, F is bonded in a single-bond geometry to one Te atom. In each XeTeSCl(OF2)3 cluster, Xe is bonded in a linear geometry to two O atoms. There are one shorter (2.07 Å) and one longer (2.45 Å) Xe–O bond lengths. Te is bonded in an octahedral geometry to one O and five F atoms. The Te–O bond length is 1.98 Å. There are a spread of Te–F bond distances ranging from 1.86–1.88 Å. S is bonded in a distorted tetrahedral geometry to two O, one Cl, and one F atom. There is one shorter (1.42 Å) and one longer (1.46 Å) S–O bond length. The S–Cl bond length is 1.96 Å. The S–F bond length is 1.56 Å. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one S atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Xe and one Te atom. In the third O site, O is bonded in a distorted single-bond geometry to one Xe and one S atom. Cl is bonded in a single-bond geometry to one S atom. There are six inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Te atom. In the second F site, F is bonded in a single-bond geometry to one Te atom. In the third F site, F is bonded in a single-bond geometry to one Te atom. In the fourth F site, F is bonded in a single-bond geometry to one Te atom. In the fifth F site, F is bonded in a single-bond geometry to one Te atom. In the sixth F site, F is bonded in a single-bond geometry to one S atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdFeSb3 by Materials Project

NdFeSb3 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to nine Sb2- atoms. There are a spread of Nd–Sb bond distances ranging from 3.26–3.44 Å. In the second Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to nine Sb2- atoms. There are a spread of Nd–Sb bond distances ranging from 3.24–3.35 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six Sb2- atoms to form a mixture of corner, edge, and face-sharing FeSb6 octahedra. The corner-sharing octahedra tilt angles range from 42–44°. There are a spread of Fe–Sb bond distances ranging from 2.60–2.72 Å. In the second Fe3+ site, Fe3+ is bonded to six Sb2- atoms to form a mixture of distorted corner and edge-sharing FeSb6 octahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of Fe–Sb bond distances ranging from 2.58–2.72 Å. There are six inequivalent Sb2- sites. In the first Sb2- site, Sb2- is bonded in a 6-coordinate geometry to four Nd3+ and two Fe3+ atoms. In the second Sb2- site, Sb2- is bonded in a 8-coordinate geometry to four equivalent Nd3+ and four Sb2- atoms. There are two shorter (3.07 Å) and two longer (3.12 Å) Sb–Sb bond lengths. In the third Sb2- site, Sb2- is bonded in a 8-coordinate geometry to four Nd3+ and four Sb2- atoms. All Sb–Sb bond lengths are 3.12 Å. In the fourth Sb2- site, Sb2- is bonded in a 4-coordinate geometry to one Nd3+ and four Fe3+ atoms. In the fifth Sb2- site, Sb2- is bonded in a 6-coordinate geometry to one Nd3+, four equivalent Fe3+, and one Sb2- atom. The Sb–Sb bond length is 3.09 Å. In the sixth Sb2- site, Sb2- is bonded in a 7-coordinate geometry to four Nd3+, two equivalent Fe3+, and one Sb2- atom.

36 MATERIALS SCIENCE↗