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DOE OSTI2020

Materials Data on VSb3(PO4)6 by Materials Project

VSb3(PO4)6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.98 Å) and three longer (2.01 Å) V–O bond length. There are three inequivalent Sb+4.33+ sites. In the first Sb+4.33+ site, Sb+4.33+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.98 Å) and three longer (1.99 Å) Sb–O bond length. In the second Sb+4.33+ site, Sb+4.33+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six PO4 tetrahedra. All Sb–O bond lengths are 1.97 Å. In the third Sb+4.33+ site, Sb+4.33+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.98 Å) and three longer (2.00 Å) Sb–O bond length. 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 VO6 octahedra and corners with three SbO6 octahedra. The corner-sharing octahedra tilt angles range from 25–36°. There is one shorter (1.50 Å) and three longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra and corners with three SbO6 octahedra. The corner-sharing octahedra tilt angles range from 26–34°. There are a spread of P–O bond distances ranging from 1.50–1.56 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb+4.33+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb+4.33+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb+4.33+ 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 bent 150 degrees geometry to one Sb+4.33+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb+4.33+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb+4.33+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb3P6WO24 by Materials Project

WSb3P6O24 crystallizes in the trigonal R3 space group. The structure is three-dimensional. W5+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.91 Å) and three longer (1.95 Å) W–O bond length. There are three inequivalent Sb+4.33+ sites. In the first Sb+4.33+ site, Sb+4.33+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (2.23 Å) and three longer (2.28 Å) Sb–O bond lengths. In the second Sb+4.33+ site, Sb+4.33+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (2.08 Å) and three longer (2.22 Å) Sb–O bond lengths. In the third Sb+4.33+ site, Sb+4.33+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.97 Å) and three longer (1.98 Å) Sb–O bond length. 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 WO6 octahedra and corners with three SbO6 octahedra. The corner-sharing octahedra tilt angles range from 17–47°. 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 WO6 octahedra and corners with three SbO6 octahedra. The corner-sharing octahedra tilt angles range from 20–36°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb+4.33+ and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Sb+4.33+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one W5+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb+4.33+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one W5+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb+4.33+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb+4.33+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb+4.33+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb4S3N6(OF)12 by Materials Project

(N2)3Sb4(SO4)3F12 crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of eighteen ammonia molecules; two Sb4(SO4)3F12 clusters; and one Sb4(SO4)3F12 ribbon oriented in the (1, 0, 0) direction. In each Sb4(SO4)3F12 cluster, there are four inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to two O2- and three F1- atoms to form distorted SbO2F3 square pyramids that share corners with two SO4 tetrahedra. There are one shorter (2.33 Å) and one longer (2.48 Å) Sb–O bond lengths. There are a spread of Sb–F bond distances ranging from 1.90–1.93 Å. In the second Sb5+ site, Sb5+ is bonded to two O2- and three F1- atoms to form distorted SbO2F3 square pyramids that share corners with two SO4 tetrahedra. There are one shorter (2.37 Å) and one longer (2.47 Å) Sb–O bond lengths. There is one shorter (1.90 Å) and two longer (1.92 Å) Sb–F bond length. In the third Sb5+ site, Sb5+ is bonded to two O2- and three F1- atoms to form distorted SbO2F3 trigonal bipyramids that share corners with two SO4 tetrahedra. There is one shorter (1.99 Å) and one longer (2.00 Å) Sb–O bond length. There is two shorter (1.88 Å) and one longer (1.89 Å) Sb–F bond length. In the fourth Sb5+ site, Sb5+ is bonded to three O2- and three F1- atoms to form SbO3F3 octahedra that share corners with three SO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 2.00–2.03 Å. There is one shorter (1.90 Å) and two longer (1.91 Å) Sb–F bond length. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one SbO3F3 octahedra and corners with two SbO2F3 square pyramids. The corner-sharing octahedral tilt angles are 42°. There are a spread of S–O bond distances ranging from 1.44–1.58 Å. In the second S2- site, S2- is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one SbO3F3 octahedra, a cornercorner with one SbO2F3 square pyramid, and a cornercorner with one SbO2F3 trigonal bipyramid. The corner-sharing octahedral tilt angles are 37°. There are a spread of S–O bond distances ranging from 1.43–1.58 Å. In the third S2- site, S2- is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one SbO3F3 octahedra, a cornercorner with one SbO2F3 square pyramid, and a cornercorner with one SbO2F3 trigonal bipyramid. The corner-sharing octahedral tilt angles are 40°. There are a spread of S–O bond distances ranging from 1.42–1.59 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb5+ and one S2- atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb5+ and one S2- atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb5+ and one S2- atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Sb5+ and one S2- atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb5+ and one S2- atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Sb5+ and one S2- atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one Sb5+ and one S2- atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Sb5+ and one S2- atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Sb5+ and one S2- atom. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the eleventh F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the twelfth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the Sb4(SO4)3F12 ribbon, there are four inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to two O2- and four F1- atoms to form SbO2F4 octahedra that share a cornercorner with one SbO3F3 octahedra and corners with two SO4 tetrahedra. The corner-sharing octahedral tilt angles are 18°. There are one shorter (2.00 Å) and one longer (2.02 Å) Sb–O bond lengths. There are three shorter (1.88 Å) and one longer (2.20 Å) Sb–F bond lengths. In the second Sb5+ site, Sb5+ is bonded to two O2- and four F1- atoms to form SbO2F4 octahedra that share a cornercorner with one SbO3F3 octahedra and corners with two SO4 tetrahedra. The corner-sharing octahedral tilt angles are 18°. There are one shorter (2.00 Å) and one longer (2.01 Å) Sb–O bond lengths. There are a spread of Sb–F bond distances ranging from 1.88–2.18 Å. In the third Sb5+ site, Sb5+ is bonded to two O2- and four F1- atoms to form SbO2F4 octahedra that share a cornercorner with one SbO3F3 octahedra and corners with two SO4 tetrahedra. The corner-sharing octahedral tilt angles are 18°. Both Sb–O bond lengths are 2.01 Å. There are a spread of Sb–F bond distances ranging from 1.88–2.20 Å. In the fourth Sb5+ site, Sb5+ is bonded to three O2- and three F1- atoms to form distorted SbO3F3 octahedra that share corners with three SbO2F4 octahedra and corners with three SO4 tetrahedra. The corner-sharing octahedral tilt angles are 18°. There are a spread of Sb–O bond distances ranging from 2.56–2.67 Å. There are two shorter (2.10 Å) and one longer (2.12 Å) Sb–F bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three SbO2F4 octahedra. The corner-sharing octahedra tilt angles range from 39–41°. There are a spread of S–O bond distances ranging from 1.43–1.57 Å. In the second S2- site, S2- is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three SbO2F4 octahedra. The corner-sharing octahedra tilt angles range from 39–42°. There are a spread of S–O bond distances ranging from 1.43–1.56 Å. In the third S2- site, S2- is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three SbO2F4 octahedra. The corner-sharing octahedra tilt angles range from 39–40°. There are a spread of S–O bond distances ranging from 1.42–1.57 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Sb5+ and one S2- atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Sb5+ and one S2- atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Sb5+ and one S2- atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb5+ and one S2- atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb5+ and one S2- atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb5+ and one S2- atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb5+ and one S2- atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb5+ and one S2- atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb5+ and one S2- atom. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the tenth F1- site, F1- is bonded in a distorted linear geometry to two Sb5+ atoms. In the eleventh F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Sb5+ atoms. In the twelfth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Sb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr5NiSb9 by Materials Project

Zr5NiSb9 crystallizes in the tetragonal P4/n space group. The structure is three-dimensional. there are two inequivalent Zr+3.80+ sites. In the first Zr+3.80+ site, Zr+3.80+ is bonded in a 9-coordinate geometry to nine Sb+2.33- atoms. There are a spread of Zr–Sb bond distances ranging from 3.05–3.12 Å. In the second Zr+3.80+ site, Zr+3.80+ is bonded in a 8-coordinate geometry to eight Sb+2.33- atoms. There are a spread of Zr–Sb bond distances ranging from 2.96–3.22 Å. Ni2+ is bonded in a rectangular see-saw-like geometry to four equivalent Sb+2.33- atoms. All Ni–Sb bond lengths are 2.54 Å. There are three inequivalent Sb+2.33- sites. In the first Sb+2.33- site, Sb+2.33- is bonded in a 8-coordinate geometry to four Zr+3.80+, one Ni2+, and three equivalent Sb+2.33- atoms. There are one shorter (2.98 Å) and two longer (3.04 Å) Sb–Sb bond lengths. In the second Sb+2.33- site, Sb+2.33- is bonded in a 5-coordinate geometry to five Zr+3.80+ atoms. In the third Sb+2.33- site, Sb+2.33- is bonded in a 5-coordinate geometry to five Zr+3.80+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AgSb3IF24 by Materials Project

AgSb3F18IF6 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of four IF6 clusters and two AgSb3F18 ribbons oriented in the (0, 0, 1) direction. In each IF6 cluster, I is bonded in an octahedral geometry to six F atoms. There is two shorter (1.82 Å) and four longer (1.83 Å) I–F bond length. There are three inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one I atom. In the second F site, F is bonded in a single-bond geometry to one I atom. In the third F site, F is bonded in a single-bond geometry to one I atom. In each AgSb3F18 ribbon, Ag is bonded to six F atoms to form AgF6 octahedra that share corners with six SbF6 octahedra. The corner-sharing octahedra tilt angles range from 38–40°. There are a spread of Ag–F bond distances ranging from 2.13–2.42 Å. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded to six F atoms to form SbF6 octahedra that share corners with two equivalent AgF6 octahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Sb–F bond distances ranging from 1.89–2.02 Å. In the second Sb site, Sb is bonded to six F atoms to form SbF6 octahedra that share corners with two equivalent AgF6 octahedra. The corner-sharing octahedral tilt angles are 38°. There is four shorter (1.90 Å) and two longer (1.99 Å) Sb–F bond length. There are nine inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Sb atom. In the second F site, F is bonded in a single-bond geometry to one Sb atom. In the third F site, F is bonded in a single-bond geometry to one Sb atom. In the fourth F site, F is bonded in a single-bond geometry to one Sb atom. In the fifth F site, F is bonded in a single-bond geometry to one Sb atom. In the sixth F site, F is bonded in a single-bond geometry to one Sb atom. In the seventh F site, F is bonded in a distorted bent 150 degrees geometry to one Ag and one Sb atom. In the eighth F site, F is bonded in a bent 150 degrees geometry to one Ag and one Sb atom. In the ninth F site, F is bonded in a bent 150 degrees geometry to one Ag and one Sb atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba(SbO2)3 by Materials Project

Ba(SbO2)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.24 Å. There are three inequivalent Sb sites. In the first Sb site, Sb is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Sb–O bond distances ranging from 1.98–2.51 Å. In the second Sb site, Sb is bonded in a distorted see-saw-like geometry to four O atoms. There are a spread of Sb–O bond distances ranging from 1.95–2.15 Å. In the third Sb site, Sb is bonded in a distorted rectangular see-saw-like geometry to four O atoms. There are a spread of Sb–O bond distances ranging from 1.90–2.20 Å. There are six inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to two equivalent Ba and two Sb atoms. In the second O site, O is bonded in a 4-coordinate geometry to two equivalent Ba and two Sb atoms. In the third O site, O is bonded in a distorted T-shaped geometry to three Sb atoms. In the fourth O site, O is bonded in a 1-coordinate geometry to three equivalent Ba and one Sb atom. In the fifth O site, O is bonded in a 2-coordinate geometry to one Ba and two Sb atoms. In the sixth O site, O is bonded in a 4-coordinate geometry to two equivalent Ba and two Sb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuSb6(SO8)2 by Materials Project

CuSb6O8(SO4)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one CuSb6O8(SO4)2 sheet oriented in the (0, 0, 1) direction. Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.97 Å) and two longer (2.01 Å) Cu–O bond length. There are three inequivalent Sb+4.33+ sites. In the first Sb+4.33+ site, Sb+4.33+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.04–2.43 Å. In the second Sb+4.33+ site, Sb+4.33+ 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 2.04–2.33 Å. In the third Sb+4.33+ site, Sb+4.33+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.02–2.34 Å. S2+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.52 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu2+ and two Sb+4.33+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb+4.33+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb+4.33+ and one S2+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Cu2+ and two Sb+4.33+ atoms. In the fifth O2- site, O2- is bonded in a single-bond geometry to one S2+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Sb+4.33+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb+4.33+ and one S2+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one S2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3Ag2Sb3S8 by Materials Project

Cs3Ag2Sb3S8 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Cs–S bond distances ranging from 3.64–4.15 Å. In the second Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Cs–S bond distances ranging from 3.52–3.90 Å. In the third Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Cs–S bond distances ranging from 3.72–3.91 Å. Ag1+ is bonded to four S2- atoms to form distorted AgS4 tetrahedra that share a cornercorner with one SbS4 tetrahedra, corners with three equivalent AgS4 tetrahedra, and edges with two equivalent AgS4 tetrahedra. There are a spread of Ag–S bond distances ranging from 2.52–2.85 Å. There are three inequivalent Sb+3.67+ sites. In the first Sb+3.67+ site, Sb+3.67+ is bonded in a 3-coordinate geometry to three S2- atoms. There are one shorter (2.52 Å) and two longer (2.54 Å) Sb–S bond lengths. In the second Sb+3.67+ site, Sb+3.67+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are one shorter (2.42 Å) and two longer (2.53 Å) Sb–S bond lengths. In the third Sb+3.67+ site, Sb+3.67+ is bonded to four S2- atoms to form SbS4 tetrahedra that share corners with two equivalent AgS4 tetrahedra. There are a spread of Sb–S bond distances ranging from 2.35–2.38 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to one Cs1+, four equivalent Ag1+, and one Sb+3.67+ atom. In the second S2- site, S2- is bonded in a 2-coordinate geometry to four Cs1+ and two Sb+3.67+ atoms. In the third S2- site, S2- is bonded in a 7-coordinate geometry to four Cs1+, two equivalent Ag1+, and one Sb+3.67+ atom. In the fourth S2- site, S2- is bonded in a 2-coordinate geometry to two Cs1+, one Ag1+, and one Sb+3.67+ atom. In the fifth S2- site, S2- is bonded to four Cs1+ and one Sb+3.67+ atom to form a mixture of distorted corner and edge-sharing SCs4Sb square pyramids. In the sixth S2- site, S2- is bonded to four Cs1+ and one Sb+3.67+ atom to form a mixture of distorted corner and edge-sharing SCs4Sb square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Towards the Stable Chelation of Radioantimony(V) for Targeted Auger Theranostics

Abstract Antimony‐119 ( 119 Sb) is one of the most attractive Auger‐electron emitters identified to date, but it remains practically unexplored for targeted radiotherapy because no chelators have been identified to stably bind this metalloid in vivo. In a departure from current studies focused on chelator development for Sb(III), we explore the chelation chemistry of Sb(V) using the tris‐catecholate ligand TREN‐CAM. Through a combination of radiolabeling, spectroscopic, solid‐state, and computational studies, the radiochemistry and structural chemistry of TREN‐CAM with 1XX/nat Sb(V) were established. The resulting [ 1XX Sb]Sb–TREN‐CAM complex remained intact for several days in human serum, signifying high stability under biological conditions. Finally, the first in vivo single photon emission computed tomography and positron emission tomography imaging studies were carried out using 117 Sb, the diagnostic analogue of 119 Sb. These studies revealed marked differences in the uptake and distribution of activity in mice administered unchelated [ 117 Sb]Sb(OH) 6 – versus [ 117 Sb]Sb–TREN‐CAM, suggesting that 117 Sb is largely retained by TREN‐CAM over the time course of the study. Collectively, these findings demonstrate the most physiologically stable complex of no‐carrier‐added 1XX Sb yet reported, offering new promise for the clinical implementation of radioantimony in nuclear medicine. Our results also establish the feasibility of 117 Sb as an elementally matched partner to 119 Sb for theranostic applications.

Olson, Aeli P. [Department of Medical Physics Univ↗
DOE OSTI2025

Towards the Stable Chelation of Radioantimony(V) for Targeted Auger Theranostics

Antimony-119 ( 119 Sb) is one of the most attractive Auger-electron emitters identified to date, but it remains practically unexplored for targeted radiotherapy because no chelators have been identified to stably bind this metalloid in vivo. In a departure from current studies focused on chelator development for Sb(III), we explore the chelation chemistry of Sb(V) using the tris-catecholate ligand TREN-CAM. Through a combination of radiolabeling, spectroscopic, solid-state, and computational studies, the radiochemistry and structural chemistry of TREN-CAM with 1XX/nat Sb(V) were established. The resulting [ 1XX Sb]Sb–TREN-CAM complex remained intact for several days in human serum, signifying high stability under biological conditions. Finally, the first in vivo single photon emission computed tomography and positron emission tomography imaging studies were carried out using 117 Sb, the diagnostic analogue of 119 Sb. These studies revealed marked differences in the uptake and distribution of activity in mice administered unchelated [ 117 Sb]Sb(OH) 6 – versus [ 117 Sb]Sb–TREN-CAM, suggesting that 117 Sb is largely retained by TREN-CAM over the time course of the study. Collectively, these findings demonstrate the most physiologically stable complex of no-carrier-added 1XX Sb yet reported, offering new promise for the clinical implementation of radioantimony in nuclear medicine. In conclusion, our results also establish the feasibility of 117 Sb as an elementally matched partner to 119 Sb for theranostic applications.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2020

Materials Data on Ce2(SbPd3)3 by Materials Project

Ce2(Pd3Sb)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ce is bonded in a 9-coordinate geometry to eleven Pd and six Sb atoms. There are a spread of Ce–Pd bond distances ranging from 3.06–3.62 Å. There are a spread of Ce–Sb bond distances ranging from 3.48–3.61 Å. There are four inequivalent Pd sites. In the first Pd site, Pd is bonded in a 5-coordinate geometry to two equivalent Ce, eight Pd, and three Sb atoms. There are a spread of Pd–Pd bond distances ranging from 2.83–3.21 Å. There are one shorter (2.70 Å) and two longer (2.85 Å) Pd–Sb bond lengths. In the second Pd site, Pd is bonded in a 12-coordinate geometry to two equivalent Ce, seven Pd, and two equivalent Sb atoms. There are one shorter (2.89 Å) and two longer (2.97 Å) Pd–Pd bond lengths. Both Pd–Sb bond lengths are 2.62 Å. In the third Pd site, Pd is bonded in a 12-coordinate geometry to three equivalent Ce, six Pd, and three Sb atoms. There are a spread of Pd–Pd bond distances ranging from 2.84–3.26 Å. There are a spread of Pd–Sb bond distances ranging from 2.66–2.90 Å. In the fourth Pd site, Pd is bonded in a 12-coordinate geometry to two equivalent Ce, eight Pd, and two equivalent Sb atoms. Both Pd–Sb bond lengths are 2.64 Å. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded to four equivalent Ce and eight Pd atoms to form distorted face-sharing SbCe4Pd8 cuboctahedra. In the second Sb site, Sb is bonded in a 12-coordinate geometry to four equivalent Ce and eight Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdVSb3 by Materials Project

NdVSb3 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Nd3+ is bonded in a 10-coordinate geometry to ten Sb+2.67- atoms. There are a spread of Nd–Sb bond distances ranging from 3.16–3.62 Å. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to five Sb+2.67- atoms to form a mixture of distorted edge and corner-sharing VSb5 trigonal bipyramids. There are a spread of V–Sb bond distances ranging from 2.71–2.78 Å. In the second V5+ site, V5+ is bonded to five Sb+2.67- atoms to form a mixture of distorted edge and corner-sharing VSb5 trigonal bipyramids. There are a spread of V–Sb bond distances ranging from 2.71–2.78 Å. There are four inequivalent Sb+2.67- sites. In the first Sb+2.67- site, Sb+2.67- is bonded in a 3-coordinate geometry to two equivalent Nd3+ and one V5+ atom. In the second Sb+2.67- site, Sb+2.67- is bonded in a 1-coordinate geometry to four equivalent Nd3+ atoms. In the third Sb+2.67- site, Sb+2.67- is bonded in a 4-coordinate geometry to four equivalent Nd3+ and four V5+ atoms. In the fourth Sb+2.67- site, Sb+2.67- is bonded in a 3-coordinate geometry to two equivalent Nd3+ and one V5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb4H8C2S7N by Materials Project

(CH3)2NH2Sb4S7 crystallizes in the orthorhombic Cmce space group. The structure is one-dimensional and consists of eight dimethylazanium molecules and four Sb4S7 ribbons oriented in the (1, 0, 0) direction. In each Sb4S7 ribbon, there are three inequivalent Sb+0.25+ sites. In the first Sb+0.25+ site, Sb+0.25+ is bonded in a 3-coordinate geometry to three S2- atoms. There are one shorter (2.50 Å) and two longer (2.51 Å) Sb–S bond lengths. In the second Sb+0.25+ site, Sb+0.25+ is bonded in a distorted rectangular see-saw-like geometry to three S2- atoms. There are two shorter (2.47 Å) and one longer (2.54 Å) Sb–S bond lengths. In the third Sb+0.25+ site, Sb+0.25+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are one shorter (2.43 Å) and two longer (2.52 Å) Sb–S bond lengths. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to one Sb+0.25+ atom. In the second S2- site, S2- is bonded in a water-like geometry to two Sb+0.25+ atoms. In the third S2- site, S2- is bonded in a water-like geometry to one Sb+0.25+ and one S2- atom. The S–S bond length is 2.09 Å. In the fourth S2- site, S2- is bonded in a water-like geometry to two equivalent Sb+0.25+ atoms. In the fifth S2- site, S2- is bonded in a water-like geometry to two Sb+0.25+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Nb3V3(SbO8)2 by Materials Project

Li4Nb3V3(SbO8)2 is Hausmannite-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four VO6 octahedra and corners with five NbO6 octahedra. The corner-sharing octahedra tilt angles range from 47–59°. There are a spread of Li–O bond distances ranging from 2.00–2.19 Å. In the second Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is one shorter (1.93 Å) and three longer (2.06 Å) Li–O bond length. In the third Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is one shorter (1.93 Å) and three longer (2.04 Å) Li–O bond length. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four NbO6 octahedra and corners with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 51–56°. There are three shorter (2.03 Å) and one longer (2.16 Å) Li–O bond lengths. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three LiO4 tetrahedra and edges with four equivalent VO6 octahedra. There are a spread of Nb–O bond distances ranging from 1.92–2.20 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three LiO4 tetrahedra, edges with two equivalent NbO6 octahedra, and edges with two equivalent VO6 octahedra. There are a spread of Nb–O bond distances ranging from 1.90–2.18 Å. There are two inequivalent V+4.33+ sites. In the first V+4.33+ site, V+4.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three LiO4 tetrahedra, edges with two equivalent NbO6 octahedra, and edges with two equivalent VO6 octahedra. There are a spread of V–O bond distances ranging from 1.97–2.13 Å. In the second V+4.33+ site, V+4.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three LiO4 tetrahedra and edges with four equivalent NbO6 octahedra. There are a spread of V–O bond distances ranging from 2.12–2.17 Å. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sb–O bond distances ranging from 2.07–2.67 Å. In the second Sb site, Sb is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sb–O bond distances ranging from 2.11–2.67 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Nb5+, one V+4.33+, and one Sb atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent V+4.33+, and one Sb atom. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Nb5+, and two equivalent V+4.33+ atoms. In the fourth O2- site, O2- is bonded in a distorted tetrahedral geometry to one Li1+, one Nb5+, and two equivalent V+4.33+ atoms. In the fifth O2- site, O2- is bonded in a distorted tetrahedral geometry to one Li1+, two equivalent Nb5+, and one V+4.33+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Nb5+, one V+4.33+, and one Sb atom. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent V+4.33+, and one Sb atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Nb5+, and one Sb atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Nb5+, one V+4.33+, and one Sb atom. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent Nb5+, and one V+4.33+ atom. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Nb5+, one V+4.33+, and one Sb atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Nb5+, and one Sb atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbSb3S5O by Materials Project

RbSb3S5O crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Rb1+ is bonded in a 1-coordinate geometry to five S2- and two equivalent O2- atoms. There are a spread of Rb–S bond distances ranging from 3.32–3.76 Å. There are one shorter (2.86 Å) and one longer (3.24 Å) Rb–O bond lengths. There are three inequivalent Sb+3.67+ sites. In the first Sb+3.67+ site, Sb+3.67+ is bonded in a see-saw-like geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.45–2.77 Å. In the second Sb+3.67+ site, Sb+3.67+ 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 2.43–3.19 Å. In the third Sb+3.67+ site, Sb+3.67+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.46–2.88 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to one Rb1+ and three Sb+3.67+ atoms. In the second S2- site, S2- is bonded in a 2-coordinate geometry to one Rb1+ and two equivalent Sb+3.67+ atoms. In the third S2- site, S2- is bonded in a 2-coordinate geometry to three Sb+3.67+ atoms. In the fourth S2- site, S2- is bonded in a distorted single-bond geometry to one Rb1+, two Sb+3.67+, and one O2- atom. The S–O bond length is 1.54 Å. In the fifth S2- site, S2- is bonded to two equivalent Rb1+ and two Sb+3.67+ atoms to form distorted corner-sharing SRb2Sb2 trigonal pyramids. O2- is bonded in a 1-coordinate geometry to two equivalent Rb1+ and one S2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CdHg6(Sb2I3)2 by Materials Project

Hg6Cd(Sb2I3)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are seven inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 6-coordinate geometry to two Sb2- and four I1- atoms. There are one shorter (2.77 Å) and one longer (2.79 Å) Hg–Sb bond lengths. There are a spread of Hg–I bond distances ranging from 3.17–3.88 Å. In the second Hg2+ site, Hg2+ is bonded in a 5-coordinate geometry to two Sb2- and three I1- atoms. Both Hg–Sb bond lengths are 2.80 Å. There are two shorter (3.21 Å) and one longer (3.84 Å) Hg–I bond lengths. In the third Hg2+ site, Hg2+ is bonded to two Sb2- and three I1- atoms to form distorted HgSb2I3 trigonal bipyramids that share corners with five HgSb2I4 octahedra, corners with two equivalent CdI4 tetrahedra, and corners with two SbHg3Sb tetrahedra. The corner-sharing octahedra tilt angles range from 3–81°. There are one shorter (2.79 Å) and one longer (2.80 Å) Hg–Sb bond lengths. There are a spread of Hg–I bond distances ranging from 2.99–3.58 Å. In the fourth Hg2+ site, Hg2+ is bonded to two equivalent Sb2- and four I1- atoms to form HgSb2I4 octahedra that share corners with two equivalent HgSb2I4 octahedra, corners with two equivalent CdI4 tetrahedra, corners with two equivalent SbHg3Sb tetrahedra, corners with two equivalent HgSb2I3 trigonal bipyramids, and edges with two equivalent HgSb2I4 octahedra. The corner-sharing octahedral tilt angles are 78°. Both Hg–Sb bond lengths are 2.78 Å. There are two shorter (3.31 Å) and two longer (3.56 Å) Hg–I bond lengths. In the fifth Hg2+ site, Hg2+ is bonded in a 5-coordinate geometry to two Sb2- and three I1- atoms. There are one shorter (2.81 Å) and one longer (2.83 Å) Hg–Sb bond lengths. There are a spread of Hg–I bond distances ranging from 2.96–3.62 Å. In the sixth Hg2+ site, Hg2+ is bonded to two Sb2- and four I1- atoms to form HgSb2I4 octahedra that share a cornercorner with one HgSb2I4 octahedra, corners with two equivalent CdI4 tetrahedra, corners with two SbHg3Sb tetrahedra, corners with two equivalent HgSb2I3 trigonal bipyramids, and an edgeedge with one HgSb2I4 octahedra. The corner-sharing octahedral tilt angles are 78°. There are one shorter (2.77 Å) and one longer (2.79 Å) Hg–Sb bond lengths. There are a spread of Hg–I bond distances ranging from 3.51–3.79 Å. In the seventh Hg2+ site, Hg2+ is bonded to two equivalent Sb2- and four I1- atoms to form HgSb2I4 octahedra that share corners with two equivalent SbHg3Sb tetrahedra, corners with four equivalent HgSb2I3 trigonal bipyramids, and edges with two equivalent CdI4 tetrahedra. Both Hg–Sb bond lengths are 2.78 Å. There are two shorter (3.69 Å) and two longer (3.72 Å) Hg–I bond lengths. Cd2+ is bonded to four I1- atoms to form CdI4 tetrahedra that share corners with three HgSb2I4 octahedra, corners with two equivalent HgSb2I3 trigonal bipyramids, and an edgeedge with one HgSb2I4 octahedra. The corner-sharing octahedra tilt angles range from 63–93°. There are a spread of Cd–I bond distances ranging from 2.83–2.88 Å. There are four inequivalent Sb2- sites. In the first Sb2- site, Sb2- is bonded to three Hg2+ and one Sb2- atom to form SbHg3Sb tetrahedra that share corners with three SbHg3Sb tetrahedra and a cornercorner with one HgSb2I3 trigonal bipyramid. The Sb–Sb bond length is 2.93 Å. In the second Sb2- site, Sb2- is bonded to three Hg2+ and one Sb2- atom to form SbHg3Sb tetrahedra that share corners with two HgSb2I4 octahedra and corners with three SbHg3Sb tetrahedra. The corner-sharing octahedra tilt angles range from 70–71°. The Sb–Sb bond length is 2.97 Å. In the third Sb2- site, Sb2- is bonded to three Hg2+ and one Sb2- atom to form SbHg3Sb tetrahedra that share a cornercorner with one HgSb2I4 octahedra and corners with three SbHg3Sb tetrahedra. The corner-sharing octahedral tilt angles are 75°. The Sb–Sb bond length is 2.93 Å. In the fourth Sb2- site, Sb2- is bonded to three Hg2+ and one Sb2- atom to form SbHg3Sb tetrahedra that share a cornercorner with one HgSb2I4 octahedra, corners with three SbHg3Sb tetrahedra, and a cornercorner with one HgSb2I3 trigonal bipyramid. The corner-sharing octahedral tilt angles are 78°. The Sb–Sb bond length is 2.90 Å. There are six inequivalent I1- sites. In the first I1- site, I1- is bonded in a 2-coordinate geometry to three Hg2+ and one Cd2+ atom. In the second I1- site, I1- is bonded in a 4-coordinate geometry to three Hg2+ and one Cd2+ atom. In the third I1- site, I1- is bonded in a 5-coordinate geometry to four Hg2+ and one Cd2+ atom. In the fourth I1- site, I1- is bonded in a distorted square co-planar geometry to four Hg2+ atoms. In the fifth I1- site, I1- is bonded in a 1-coordinate geometry to three Hg2+ and one Cd2+ atom. In the sixth I1- site, I1- is bonded in a 4-coordinate geometry to four Hg2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd3Fe3Sb7 by Materials Project

Nd3Fe3Sb7 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Nd3+ is bonded in a 9-coordinate geometry to nine Sb+2.57- atoms. There are a spread of Nd–Sb bond distances ranging from 3.23–3.57 Å. Fe3+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent Sb+2.57- atoms. There are a spread of Fe–Sb bond distances ranging from 2.62–2.98 Å. There are three inequivalent Sb+2.57- sites. In the first Sb+2.57- site, Sb+2.57- is bonded to six equivalent Nd3+ atoms to form distorted face-sharing SbNd6 pentagonal pyramids. In the second Sb+2.57- site, Sb+2.57- is bonded in a 8-coordinate geometry to four equivalent Nd3+ and four Sb+2.57- atoms. There are two shorter (3.01 Å) and two longer (3.37 Å) Sb–Sb bond lengths. In the third Sb+2.57- site, Sb+2.57- is bonded in a 5-coordinate geometry to three equivalent Nd3+, four equivalent Fe3+, and two equivalent Sb+2.57- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb3Au2Xe2F19 by Materials Project

Xe2Au2Sb3F19 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one Xe2Au2Sb3F19 ribbon oriented in the (0, 1, 1) direction. Xe is bonded in a single-bond geometry to one Au atom. The Xe–Au bond length is 2.69 Å. Au is bonded in a distorted T-shaped geometry to one Xe and three F atoms. There are a spread of Au–F bond distances ranging from 2.09–2.25 Å. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded in an octahedral geometry to six F atoms. There are a spread of Sb–F bond distances ranging from 1.90–2.02 Å. In the second Sb site, Sb is bonded in an octahedral geometry to six F atoms. There are a spread of Sb–F bond distances ranging from 1.90–1.99 Å. There are nine inequivalent F sites. In the first F site, F is bonded in a linear geometry to two equivalent Au atoms. In the second F site, F is bonded in a bent 150 degrees geometry to one Au and one Sb atom. In the third F site, F is bonded in a single-bond geometry to one Sb atom. In the fourth F site, F is bonded in a single-bond geometry to one Sb atom. In the fifth F site, F is bonded in a single-bond geometry to one Sb atom. In the sixth F site, F is bonded in a single-bond geometry to one Sb atom. In the seventh F site, F is bonded in a single-bond geometry to one Sb atom. In the eighth F site, F is bonded in a distorted bent 150 degrees geometry to one Au and one Sb atom. In the ninth F site, F is bonded in a single-bond geometry to one Sb atom.

36 MATERIALS SCIENCE↗