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DOE OSTI2020

Materials Data on Ce(SbPd)2 by Materials Project

Ce(PdSb)2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Ce is bonded in a 12-coordinate geometry to eight Pd and eight Sb atoms. There are four shorter (3.44 Å) and four longer (3.59 Å) Ce–Pd bond lengths. There are four shorter (3.51 Å) and four longer (3.58 Å) Ce–Sb bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 8-coordinate geometry to four equivalent Ce and four equivalent Sb atoms. All Pd–Sb bond lengths are 2.70 Å. In the second Pd site, Pd is bonded in a 9-coordinate geometry to four equivalent Ce and five Sb atoms. There are one shorter (2.58 Å) and four longer (2.68 Å) Pd–Sb bond lengths. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded in a 4-coordinate geometry to four equivalent Ce and four equivalent Pd atoms. In the second Sb site, Sb is bonded in a 9-coordinate geometry to four equivalent Ce and five Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al5Sb3O16 by Materials Project

Al5Sb3O16 is Hydrophilite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Al sites. In the first Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with six SbO6 octahedra and edges with three AlO6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of Al–O bond distances ranging from 1.88–1.97 Å. In the second Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four equivalent SbO6 octahedra and edges with four equivalent AlO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There is two shorter (1.83 Å) and four longer (1.96 Å) Al–O bond length. 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 ten AlO6 octahedra and an edgeedge with one SbO6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Sb–O bond distances ranging from 1.97–2.06 Å. In the second Sb site, Sb is bonded to six O atoms to form SbO6 octahedra that share corners with eight equivalent AlO6 octahedra and edges with two equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There is two shorter (1.96 Å) and four longer (2.02 Å) Sb–O bond length. There are five inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two equivalent Al and one Sb atom. In the second O site, O is bonded in a distorted trigonal planar geometry to two Al and one Sb atom. In the third O site, O is bonded in a trigonal non-coplanar geometry to three Al atoms. In the fourth O site, O is bonded in a distorted trigonal planar geometry to one Al and two Sb atoms. In the fifth O site, O is bonded in a trigonal planar geometry to two equivalent Al and one Sb atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd2Sb3Pd by Materials Project

Nd2PdSb3 crystallizes in the tetragonal P4/mmm space group. The structure is one-dimensional and consists of one Nd2PdSb3 ribbon oriented in the (0, 0, 1) direction. Nd3+ is bonded in a linear geometry to one Pd2+ and one Sb+2.67- atom. The Nd–Pd bond length is 2.54 Å. The Nd–Sb bond length is 2.81 Å. Pd2+ is bonded in a linear geometry to two equivalent Nd3+ atoms. There are two inequivalent Sb+2.67- sites. In the first Sb+2.67- site, Sb+2.67- is bonded in a distorted single-bond geometry to one Nd3+ and one Sb+2.67- atom. The Sb–Sb bond length is 2.66 Å. In the second Sb+2.67- site, Sb+2.67- is bonded in a linear geometry to two equivalent Sb+2.67- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaAl6Sb7(TeCl3)8 by Materials Project

NaAl6Sb7(TeCl3)8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Na1+ is bonded to six Cl1- atoms to form distorted NaCl6 pentagonal pyramids that share corners with two AlCl4 tetrahedra and edges with two AlCl4 tetrahedra. There are a spread of Na–Cl bond distances ranging from 2.77–3.19 Å. There are six inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four Cl1- atoms to form AlCl4 tetrahedra that share an edgeedge with one NaCl6 pentagonal pyramid. There are a spread of Al–Cl bond distances ranging from 2.15–2.17 Å. In the second Al3+ site, Al3+ is bonded to four Cl1- atoms to form AlCl4 tetrahedra that share a cornercorner with one NaCl6 pentagonal pyramid. There are a spread of Al–Cl bond distances ranging from 2.14–2.19 Å. In the third Al3+ site, Al3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Al–Cl bond distances ranging from 2.14–2.18 Å. In the fourth Al3+ site, Al3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Al–Cl bond distances ranging from 2.14–2.18 Å. In the fifth Al3+ site, Al3+ is bonded to four Cl1- atoms to form AlCl4 tetrahedra that share an edgeedge with one NaCl6 pentagonal pyramid. There are a spread of Al–Cl bond distances ranging from 2.12–2.19 Å. In the sixth Al3+ site, Al3+ is bonded to four Cl1- atoms to form AlCl4 tetrahedra that share a cornercorner with one NaCl6 pentagonal pyramid. There are a spread of Al–Cl bond distances ranging from 2.13–2.20 Å. There are seven inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to three Te2- atoms. There are one shorter (2.89 Å) and two longer (2.90 Å) Sb–Te bond lengths. In the second Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to three Te2- atoms. There are one shorter (2.89 Å) and two longer (2.90 Å) Sb–Te bond lengths. In the third Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to three Te2- and one Cl1- atom. There are a spread of Sb–Te bond distances ranging from 2.88–2.98 Å. The Sb–Cl bond length is 3.11 Å. In the fourth Sb3+ site, Sb3+ is bonded in a 5-coordinate geometry to three Te2- and two Cl1- atoms. There are a spread of Sb–Te bond distances ranging from 2.88–2.99 Å. There are one shorter (3.08 Å) and one longer (3.32 Å) Sb–Cl bond lengths. In the fifth Sb3+ site, Sb3+ is bonded in an octahedral geometry to six Te2- atoms. There are a spread of Sb–Te bond distances ranging from 3.06–3.08 Å. In the sixth Sb3+ site, Sb3+ is bonded in a rectangular see-saw-like geometry to three Te2- and one Cl1- atom. There are a spread of Sb–Te bond distances ranging from 2.89–2.92 Å. The Sb–Cl bond length is 3.19 Å. In the seventh Sb3+ site, Sb3+ is bonded in a rectangular see-saw-like geometry to three Te2- and one Cl1- atom. There are a spread of Sb–Te bond distances ranging from 2.89–2.92 Å. The Sb–Cl bond length is 3.20 Å. There are eight inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 9-coordinate geometry to three Sb3+ and six Cl1- atoms. There are a spread of Te–Cl bond distances ranging from 3.53–4.24 Å. In the second Te2- site, Te2- is bonded in a 9-coordinate geometry to three Sb3+ and six Cl1- atoms. There are a spread of Te–Cl bond distances ranging from 3.53–4.18 Å. In the third Te2- site, Te2- is bonded in a 7-coordinate geometry to three Sb3+ and four Cl1- atoms. There are a spread of Te–Cl bond distances ranging from 3.63–4.04 Å. In the fourth Te2- site, Te2- is bonded in a 7-coordinate geometry to three Sb3+ and four Cl1- atoms. There are a spread of Te–Cl bond distances ranging from 3.63–4.03 Å. In the fifth Te2- site, Te2- is bonded in a 4-coordinate geometry to three Sb3+ and one Cl1- atom. The Te–Cl bond length is 3.80 Å. In the sixth Te2- site, Te2- is bonded in a 4-coordinate geometry to three Sb3+ and one Cl1- atom. The Te–Cl bond length is 3.80 Å. In the seventh Te2- site, Te2- is bonded in a 8-coordinate geometry to three Sb3+ and five Cl1- atoms. There are a spread of Te–Cl bond distances ranging from 3.81–4.17 Å. In the eighth Te2- site, Te2- is bonded in a 8-coordinate geometry to three Sb3+ and five Cl1- atoms. There are a spread of Te–Cl bond distances ranging from 3.82–4.18 Å. There are twenty-four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ and one Te2- atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ and one Te2- atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Al3+, one Sb3+, and one Te2- atom. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Al3+, one Sb3+, and one Te2- atom. In the fifth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Na1+, one Al3+, and one Te2- atom. In the sixth Cl1- site, Cl1- is bonded in a distorted water-like geometry to one Na1+, one Al3+, and one Te2- atom. In the seventh Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Al3+, one Sb3+, and three Te2- atoms. In the eighth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Al3+, one Sb3+, and three Te2- atoms. In the ninth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to one Na1+ and one Al3+ atom. In the tenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ and one Sb3+ atom. In the eleventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ and two Te2- atoms. In the twelfth Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ and two Te2- atoms. In the thirteenth Cl1- site, Cl1- is bonded in an L-shaped geometry to one Na1+ and one Al3+ atom. In the fourteenth Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to one Na1+ and one Al3+ atom. In the fifteenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ and one Te2- atom. In the sixteenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ and one Te2- atom. In the seventeenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ and two Te2- atoms. In the eighteenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ and two Te2- atoms. In the nineteenth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to one Na1+, one Al3+, and two Te2- atoms. In the twentieth Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ and two Te2- atoms. In the twenty-first Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ and one Te2- atom. In the twenty-second Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ and one Te2- atom. In the twenty-third Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ and two Te2- atoms. In the twenty-fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ and two Te2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V3CoSb2(PO4)6 by Materials Project

V3CoSb2(PO4)6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.91 Å) and three longer (2.06 Å) V–O bond length. In the second V5+ site, V5+ 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 (2.07 Å) V–O bond lengths. In the third V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (1.96 Å) and three longer (2.09 Å) V–O bond lengths. Co2+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (1.96 Å) and three longer (2.25 Å) Co–O bond lengths. There are two inequivalent Sb+0.50+ sites. In the first Sb+0.50+ site, Sb+0.50+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.19 Å) and three longer (2.51 Å) Sb–O bond lengths. In the second Sb+0.50+ site, Sb+0.50+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are three shorter (2.30 Å) and three longer (2.46 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 CoO6 octahedra and corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 27–44°. There are a spread of P–O bond distances ranging from 1.50–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CoO6 octahedra and corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 26–49°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one V5+, one Sb+0.50+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Co2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one V5+, one Sb+0.50+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Co2+, one Sb+0.50+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one V5+, one Sb+0.50+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb2O7 by Materials Project

Sb2O7 crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. there are two inequivalent Sb sites. In the first Sb site, Sb is bonded to six O atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 44–45°. There are four shorter (1.99 Å) and two longer (2.02 Å) Sb–O bond lengths. In the second Sb site, Sb is bonded to six O atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 44–46°. There are a spread of Sb–O bond distances ranging from 1.98–2.02 Å. There are five inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent Sb and one O atom. The O–O bond length is 2.07 Å. In the second O site, O is bonded in a distorted bent 150 degrees geometry to two equivalent Sb atoms. In the third O site, O is bonded in a bent 150 degrees geometry to two Sb atoms. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to two Sb atoms. In the fifth O site, O is bonded in a single-bond geometry to one O atom.

36 MATERIALS SCIENCE↗
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↗