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DOE OSTI2020

Materials Data on Sb3Pd8 by Materials Project

Pd8Sb3 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are sixteen inequivalent Pd sites. In the first Pd site, Pd is bonded in a 4-coordinate geometry to nine Pd and four Sb atoms. There are a spread of Pd–Pd bond distances ranging from 2.87–3.22 Å. There are a spread of Pd–Sb bond distances ranging from 2.62–2.86 Å. In the second Pd site, Pd is bonded in a 4-coordinate geometry to one Pd and four Sb atoms. The Pd–Pd bond length is 2.85 Å. There are a spread of Pd–Sb bond distances ranging from 2.63–2.90 Å. In the third Pd site, Pd is bonded in a 3-coordinate geometry to two Pd and three Sb atoms. There are one shorter (2.87 Å) and one longer (2.91 Å) Pd–Pd bond lengths. There are a spread of Pd–Sb bond distances ranging from 2.72–2.82 Å. In the fourth Pd site, Pd is bonded in a 4-coordinate geometry to nine Pd and four Sb atoms. There are a spread of Pd–Pd bond distances ranging from 2.86–3.38 Å. There are a spread of Pd–Sb bond distances ranging from 2.64–2.95 Å. In the fifth Pd site, Pd is bonded in a 11-coordinate geometry to seven Pd and four Sb atoms. The Pd–Pd bond length is 2.77 Å. There are one shorter (2.68 Å) and three longer (2.83 Å) Pd–Sb bond lengths. In the sixth Pd site, Pd is bonded in a 4-coordinate geometry to two Pd and four Sb atoms. There are one shorter (2.87 Å) and one longer (3.05 Å) Pd–Pd bond lengths. There are a spread of Pd–Sb bond distances ranging from 2.64–2.85 Å. In the seventh Pd site, Pd is bonded in a 11-coordinate geometry to seven Pd and four Sb atoms. There are one shorter (2.81 Å) and three longer (2.96 Å) Pd–Pd bond lengths. There are one shorter (2.73 Å) and three longer (2.82 Å) Pd–Sb bond lengths. In the eighth Pd site, Pd is bonded in a 12-coordinate geometry to eight Pd and four Sb atoms. There are a spread of Pd–Pd bond distances ranging from 2.87–2.98 Å. There are a spread of Pd–Sb bond distances ranging from 2.73–3.32 Å. In the ninth Pd site, Pd is bonded in a 3-coordinate geometry to six Pd and three Sb atoms. The Pd–Pd bond length is 3.13 Å. There are a spread of Pd–Sb bond distances ranging from 2.68–2.79 Å. In the tenth Pd site, Pd is bonded in a 3-coordinate geometry to two Pd and three Sb atoms. There are one shorter (2.90 Å) and one longer (2.91 Å) Pd–Pd bond lengths. There are a spread of Pd–Sb bond distances ranging from 2.69–2.81 Å. In the eleventh Pd site, Pd is bonded in a 11-coordinate geometry to seven Pd and four Sb atoms. There are one shorter (2.66 Å) and three longer (2.81 Å) Pd–Sb bond lengths. In the twelfth Pd site, Pd is bonded in a 4-coordinate geometry to three equivalent Pd and four Sb atoms. There are one shorter (2.68 Å) and three longer (2.78 Å) Pd–Sb bond lengths. In the thirteenth Pd site, Pd is bonded in a 4-coordinate geometry to three equivalent Pd and four Sb atoms. There are one shorter (2.66 Å) and three longer (2.83 Å) Pd–Sb bond lengths. In the fourteenth Pd site, Pd is bonded in a 4-coordinate geometry to nine Pd and four Sb atoms. There are one shorter (2.74 Å) and three longer (2.81 Å) Pd–Sb bond lengths. In the fifteenth Pd site, Pd is bonded in a 11-coordinate geometry to seven Pd and four Sb atoms. There are one shorter (2.65 Å) and three longer (2.82 Å) Pd–Sb bond lengths. In the sixteenth Pd site, Pd is bonded in a 4-coordinate geometry to six Pd and four Sb atoms. All Pd–Sb bond lengths are 2.77 Å. There are eight inequivalent Sb sites. In the first Sb site, Sb is bonded in a distorted q6 geometry to ten Pd atoms. In the second Sb site, Sb is bonded in a body-centered cubic geometry to eight Pd atoms. In the third Sb site, Sb is bonded in a body-centered cubic geometry to eight Pd atoms. In the fourth Sb site, Sb is bonded in a 12-coordinate geometry to eleven Pd atoms. In the fifth Sb site, Sb is bonded in a 10-coordinate geometry to ten Pd atoms. In the sixth Sb site, Sb is bonded in a distorted q6 geometry to ten Pd atoms. In the seventh Sb site, Sb is bonded in a distorted q6 geometry to ten Pd atoms. In the eighth Sb site, Sb is bonded in a distorted q6 geometry to ten Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl3(SbO3)8 by Materials Project

Tl(Tl(SbO3)4)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of one thallium molecule and one Tl(SbO3)4 framework. In the Tl(SbO3)4 framework, there are two inequivalent Tl sites. In the first Tl site, Tl is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Tl–O bond distances ranging from 2.35–2.66 Å. In the second Tl site, Tl is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Tl–O bond distances ranging from 2.35–2.66 Å. There are eight 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 44–48°. There are a spread of Sb–O bond distances ranging from 1.94–2.14 Å. 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 41–48°. There are a spread of Sb–O bond distances ranging from 1.97–2.02 Å. In the third Sb site, Sb is bonded to six O atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 41–48°. There are a spread of Sb–O bond distances ranging from 1.98–2.02 Å. In the fourth Sb site, Sb is bonded to six O atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 45–48°. There are a spread of Sb–O bond distances ranging from 1.99–2.01 Å. In the fifth Sb site, Sb is bonded to six O atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 43–48°. There are a spread of Sb–O bond distances ranging from 1.99–2.03 Å. In the sixth Sb site, Sb is bonded to six O atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 43–47°. There are a spread of Sb–O bond distances ranging from 1.98–2.03 Å. In the seventh Sb site, Sb is bonded to six O atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 43–49°. There are a spread of Sb–O bond distances ranging from 1.99–2.01 Å. In the eighth Sb site, Sb is bonded to six O atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 45–49°. There are a spread of Sb–O bond distances ranging from 1.94–2.13 Å. There are twenty-four inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Tl and two Sb atoms. In the second O site, O is bonded in a bent 150 degrees geometry to two Sb atoms. In the third O site, O is bonded in a distorted bent 150 degrees geometry to two Sb atoms. In the fourth O site, O is bonded in a bent 150 degrees geometry to two Sb atoms. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to two Sb atoms. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to two Sb atoms. In the seventh O site, O is bonded in a bent 120 degrees geometry to two Sb atoms. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to two Sb atoms. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to two Sb atoms. In the tenth O site, O is bonded in a 3-coordinate geometry to one Tl and two Sb atoms. In the eleventh O site, O is bonded in a distorted bent 120 degrees geometry to two Sb atoms. In the twelfth O site, O is bonded in a distorted bent 150 degrees geometry to two Sb atoms. In the thirteenth O site, O is bonded in a distorted bent 150 degrees geometry to two Sb atoms. In the fourteenth O site, O is bonded in a distorted bent 150 degrees geometry to two Sb atoms. In the fifteenth O site, O is bonded in a 3-coordinate geometry to one Tl and two Sb atoms. In the sixteenth O site, O is bonded in a 3-coordinate geometry to one Tl and two Sb atoms. In the seventeenth O site, O is bonded in a 3-coordinate geometry to one Tl and two Sb atoms. In the eighteenth O site, O is bonded in a rectangular see-saw-like geometry to two Tl and two Sb atoms. In the nineteenth O site, O is bonded in a bent 120 degrees geometry to two Sb atoms. In the twentieth O site, O is bonded in a 3-coordinate geometry to one Tl and two Sb atoms. In the twenty-first O site, O is bonded in a 3-coordinate geometry to one Tl and two Sb atoms. In the twenty-second O site, O is bonded in a distorted bent 120 degrees geometry to two Sb atoms. In the twenty-third O site, O is bonded in a bent 150 degrees geometry to two Sb atoms. In the twenty-fourth O site, O is bonded in a 3-coordinate geometry to one Tl and two Sb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La6CuSb15 by Materials Project

La6CuSb15 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 10-coordinate geometry to ten Sb+1.27- atoms. There are a spread of La–Sb bond distances ranging from 3.31–3.63 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine Sb+1.27- atoms. There are a spread of La–Sb bond distances ranging from 3.34–3.47 Å. In the third La3+ site, La3+ is bonded in a 9-coordinate geometry to nine Sb+1.27- atoms. There are a spread of La–Sb bond distances ranging from 3.27–3.47 Å. Cu1+ is bonded in a 4-coordinate geometry to six Sb+1.27- atoms. There are a spread of Cu–Sb bond distances ranging from 2.59–3.17 Å. There are ten inequivalent Sb+1.27- sites. In the first Sb+1.27- site, Sb+1.27- is bonded in a 9-coordinate geometry to two equivalent La3+, two equivalent Cu1+, and five Sb+1.27- atoms. There are a spread of Sb–Sb bond distances ranging from 3.09–3.21 Å. In the second Sb+1.27- site, Sb+1.27- is bonded in a 7-coordinate geometry to two equivalent La3+ and five Sb+1.27- atoms. There are two shorter (3.07 Å) and two longer (3.13 Å) Sb–Sb bond lengths. In the third Sb+1.27- site, Sb+1.27- is bonded in a 8-coordinate geometry to three La3+, one Cu1+, and four Sb+1.27- atoms. There are one shorter (3.07 Å) and one longer (3.11 Å) Sb–Sb bond lengths. In the fourth Sb+1.27- site, Sb+1.27- is bonded in a 7-coordinate geometry to three La3+ and four Sb+1.27- atoms. There are one shorter (3.09 Å) and one longer (3.15 Å) Sb–Sb bond lengths. In the fifth Sb+1.27- site, Sb+1.27- is bonded in a 8-coordinate geometry to four La3+ and four Sb+1.27- atoms. There are one shorter (3.07 Å) and one longer (3.10 Å) Sb–Sb bond lengths. In the sixth Sb+1.27- site, Sb+1.27- is bonded in a 8-coordinate geometry to four La3+ and four Sb+1.27- atoms. In the seventh Sb+1.27- site, Sb+1.27- is bonded in a 6-coordinate geometry to four equivalent La3+ and two equivalent Cu1+ atoms. In the eighth Sb+1.27- site, Sb+1.27- is bonded in a 6-coordinate geometry to four equivalent La3+ and two equivalent Sb+1.27- atoms. There are one shorter (3.05 Å) and one longer (3.21 Å) Sb–Sb bond lengths. In the ninth Sb+1.27- site, Sb+1.27- is bonded to six La3+ atoms to form distorted face-sharing SbLa6 pentagonal pyramids. In the tenth Sb+1.27- site, Sb+1.27- is bonded in a 4-coordinate geometry to four La3+ and two equivalent Sb+1.27- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs5Sb8 by Materials Project

Cs5Sb8 is Magnesium tetraboride-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are five inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Sb+0.62- atoms. There are a spread of Cs–Sb bond distances ranging from 3.86–4.33 Å. In the second Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven Sb+0.62- atoms. There are a spread of Cs–Sb bond distances ranging from 3.77–4.30 Å. In the third Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven Sb+0.62- atoms. There are a spread of Cs–Sb bond distances ranging from 3.93–4.39 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven Sb+0.62- atoms. There are a spread of Cs–Sb bond distances ranging from 3.80–4.24 Å. In the fifth Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Sb+0.62- atoms. There are a spread of Cs–Sb bond distances ranging from 3.86–4.32 Å. There are eight inequivalent Sb+0.62- sites. In the first Sb+0.62- site, Sb+0.62- is bonded in a 7-coordinate geometry to five Cs1+ and two Sb+0.62- atoms. There are one shorter (2.81 Å) and one longer (2.94 Å) Sb–Sb bond lengths. In the second Sb+0.62- site, Sb+0.62- is bonded in a 8-coordinate geometry to six Cs1+ and two Sb+0.62- atoms. The Sb–Sb bond length is 2.89 Å. In the third Sb+0.62- site, Sb+0.62- is bonded in a 8-coordinate geometry to six Cs1+ and two Sb+0.62- atoms. There are one shorter (2.86 Å) and one longer (2.89 Å) Sb–Sb bond lengths. In the fourth Sb+0.62- site, Sb+0.62- is bonded in a 6-coordinate geometry to three Cs1+ and three Sb+0.62- atoms. There are two shorter (2.84 Å) and one longer (2.99 Å) Sb–Sb bond lengths. In the fifth Sb+0.62- site, Sb+0.62- is bonded in a 7-coordinate geometry to five Cs1+ and two Sb+0.62- atoms. In the sixth Sb+0.62- site, Sb+0.62- is bonded in a 7-coordinate geometry to four Cs1+ and three Sb+0.62- atoms. In the seventh Sb+0.62- site, Sb+0.62- is bonded in a 7-coordinate geometry to five Cs1+ and two Sb+0.62- atoms. The Sb–Sb bond length is 2.86 Å. In the eighth Sb+0.62- site, Sb+0.62- is bonded in a 6-coordinate geometry to three Cs1+ and three Sb+0.62- atoms. The Sb–Sb bond length is 2.95 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La6MnSb15 by Materials Project

La6MnSb15 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to nine Sb+1.33- atoms. There are a spread of La–Sb bond distances ranging from 3.29–3.53 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine Sb+1.33- atoms. There are a spread of La–Sb bond distances ranging from 3.28–3.52 Å. In the third La3+ site, La3+ is bonded in a 8-coordinate geometry to ten Sb+1.33- atoms. There are a spread of La–Sb bond distances ranging from 3.26–3.81 Å. Mn2+ is bonded in a 6-coordinate geometry to six Sb+1.33- atoms. There are a spread of Mn–Sb bond distances ranging from 2.61–2.82 Å. There are ten inequivalent Sb+1.33- sites. In the first Sb+1.33- site, Sb+1.33- is bonded in a distorted water-like geometry to two equivalent La3+, two equivalent Mn2+, and one Sb+1.33- atom. The Sb–Sb bond length is 3.10 Å. In the second Sb+1.33- site, Sb+1.33- is bonded in a 7-coordinate geometry to two equivalent La3+ and five Sb+1.33- atoms. All Sb–Sb bond lengths are 3.14 Å. In the third Sb+1.33- site, Sb+1.33- is bonded in a 8-coordinate geometry to four La3+ and four Sb+1.33- atoms. There are two shorter (3.08 Å) and two longer (3.10 Å) Sb–Sb bond lengths. In the fourth Sb+1.33- site, Sb+1.33- is bonded in a 8-coordinate geometry to four La3+ and four Sb+1.33- atoms. Both Sb–Sb bond lengths are 3.00 Å. In the fifth Sb+1.33- site, Sb+1.33- is bonded in a 1-coordinate geometry to three La3+, one Mn2+, and two equivalent Sb+1.33- atoms. In the sixth Sb+1.33- site, Sb+1.33- is bonded in a 7-coordinate geometry to three La3+ and four Sb+1.33- atoms. In the seventh Sb+1.33- site, Sb+1.33- is bonded in a 2-coordinate geometry to four equivalent La3+ and two equivalent Mn2+ atoms. In the eighth Sb+1.33- site, Sb+1.33- is bonded in a 6-coordinate geometry to four equivalent La3+ and two equivalent Sb+1.33- atoms. There are one shorter (3.00 Å) and one longer (3.06 Å) Sb–Sb bond lengths. In the ninth Sb+1.33- site, Sb+1.33- is bonded to six La3+ atoms to form distorted face-sharing SbLa6 pentagonal pyramids. In the tenth Sb+1.33- site, Sb+1.33- is bonded in a 4-coordinate geometry to four La3+ and two equivalent Sb+1.33- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Co10SnSb30 by Materials Project

Co10SnSb30 is Skutterudite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are six inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six Sb+0.80- atoms to form CoSb6 octahedra that share corners with six CoSb6 octahedra and faces with two equivalent SnSb12 cuboctahedra. The corner-sharing octahedral tilt angles are 53°. There are two shorter (2.54 Å) and four longer (2.55 Å) Co–Sb bond lengths. In the second Co2+ site, Co2+ is bonded to six Sb+0.80- atoms to form CoSb6 octahedra that share corners with six CoSb6 octahedra and a faceface with one SnSb12 cuboctahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are three shorter (2.54 Å) and three longer (2.55 Å) Co–Sb bond lengths. In the third Co2+ site, Co2+ is bonded to six Sb+0.80- atoms to form corner-sharing CoSb6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are one shorter (2.54 Å) and five longer (2.55 Å) Co–Sb bond lengths. In the fourth Co2+ site, Co2+ is bonded to six Sb+0.80- atoms to form CoSb6 octahedra that share corners with six CoSb6 octahedra and faces with two equivalent SnSb12 cuboctahedra. The corner-sharing octahedral tilt angles are 53°. There are one shorter (2.54 Å) and five longer (2.55 Å) Co–Sb bond lengths. In the fifth Co2+ site, Co2+ is bonded to six Sb+0.80- atoms to form corner-sharing CoSb6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are two shorter (2.54 Å) and four longer (2.55 Å) Co–Sb bond lengths. In the sixth Co2+ site, Co2+ is bonded to six equivalent Sb+0.80- atoms to form corner-sharing CoSb6 octahedra. The corner-sharing octahedral tilt angles are 53°. All Co–Sb bond lengths are 2.55 Å. Sn4+ is bonded to twelve Sb+0.80- atoms to form SnSb12 cuboctahedra that share faces with eight CoSb6 octahedra. There are a spread of Sn–Sb bond distances ranging from 3.36–3.39 Å. There are sixteen inequivalent Sb+0.80- sites. In the first Sb+0.80- site, Sb+0.80- is bonded in a 2-coordinate geometry to two Co2+ and one Sn4+ atom. In the second Sb+0.80- site, Sb+0.80- is bonded in a 2-coordinate geometry to two Co2+ atoms. In the third Sb+0.80- site, Sb+0.80- is bonded in a 2-coordinate geometry to two Co2+ atoms. In the fourth Sb+0.80- site, Sb+0.80- is bonded in a 2-coordinate geometry to two Co2+ atoms. In the fifth Sb+0.80- site, Sb+0.80- is bonded in a 2-coordinate geometry to two Co2+ and one Sn4+ atom. In the sixth Sb+0.80- site, Sb+0.80- is bonded in a 2-coordinate geometry to two Co2+ and one Sn4+ atom. In the seventh Sb+0.80- site, Sb+0.80- is bonded in a 2-coordinate geometry to two Co2+ and one Sn4+ atom. In the eighth Sb+0.80- site, Sb+0.80- is bonded in a 2-coordinate geometry to two Co2+ atoms. In the ninth Sb+0.80- site, Sb+0.80- is bonded in a 2-coordinate geometry to two Co2+ atoms. In the tenth Sb+0.80- site, Sb+0.80- is bonded in a 2-coordinate geometry to two equivalent Co2+ and one Sn4+ atom. In the eleventh Sb+0.80- site, Sb+0.80- is bonded in a 2-coordinate geometry to two equivalent Co2+ atoms. In the twelfth Sb+0.80- site, Sb+0.80- is bonded in a 2-coordinate geometry to two equivalent Co2+ atoms. In the thirteenth Sb+0.80- site, Sb+0.80- is bonded in a 2-coordinate geometry to two equivalent Co2+ and one Sn4+ atom. In the fourteenth Sb+0.80- site, Sb+0.80- is bonded in a 2-coordinate geometry to two equivalent Co2+ and one Sn4+ atom. In the fifteenth Sb+0.80- site, Sb+0.80- is bonded in a 2-coordinate geometry to two equivalent Co2+ atoms. In the sixteenth Sb+0.80- site, Sb+0.80- is bonded in a 2-coordinate geometry to two equivalent Co2+ and one Sn4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb6H3CCl13O10 by Materials Project

CH2Cl2Sb6HO10Cl11 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four dichloromethane molecules and two Sb6HO10Cl11 clusters. In each Sb6HO10Cl11 cluster, there are six inequivalent Sb+4.33+ sites. In the first Sb+4.33+ site, Sb+4.33+ is bonded to four O2- and two Cl1- atoms to form a mixture of edge and corner-sharing SbCl2O4 octahedra. The corner-sharing octahedra tilt angles range from 45–54°. There are a spread of Sb–O bond distances ranging from 2.03–2.13 Å. Both Sb–Cl bond lengths are 2.34 Å. In the second Sb+4.33+ site, Sb+4.33+ is bonded to four O2- and two Cl1- atoms to form a mixture of edge and corner-sharing SbCl2O4 octahedra. The corner-sharing octahedra tilt angles range from 45–54°. There are a spread of Sb–O bond distances ranging from 2.02–2.13 Å. Both Sb–Cl bond lengths are 2.34 Å. In the third Sb+4.33+ site, Sb+4.33+ is bonded to four O2- and two Cl1- atoms to form distorted SbCl2O4 octahedra that share corners with two SbCl2O4 octahedra and edges with two SbClO5 octahedra. The corner-sharing octahedra tilt angles range from 45–51°. There are a spread of Sb–O bond distances ranging from 1.96–2.45 Å. There are one shorter (2.31 Å) and one longer (2.33 Å) Sb–Cl bond lengths. In the fourth Sb+4.33+ site, Sb+4.33+ is bonded to five O2- and one Cl1- atom to form a mixture of edge and corner-sharing SbClO5 octahedra. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of Sb–O bond distances ranging from 1.98–2.18 Å. The Sb–Cl bond length is 2.34 Å. In the fifth Sb+4.33+ site, Sb+4.33+ is bonded to four O2- and two Cl1- atoms to form distorted SbCl2O4 octahedra that share corners with two SbCl2O4 octahedra and edges with two SbClO5 octahedra. The corner-sharing octahedra tilt angles range from 45–51°. There are a spread of Sb–O bond distances ranging from 1.96–2.42 Å. There are one shorter (2.31 Å) and one longer (2.33 Å) Sb–Cl bond lengths. In the sixth Sb+4.33+ site, Sb+4.33+ is bonded to four O2- and two Cl1- atoms to form a mixture of distorted edge and corner-sharing SbCl2O4 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Sb–O bond distances ranging from 1.97–2.22 Å. Both Sb–Cl bond lengths are 2.33 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb+4.33+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Sb+4.33+ and one H1+ atom. In the third O2- site, O2- is bonded in a water-like geometry to two Sb+4.33+ atoms. In the fourth O2- site, O2- is bonded in a water-like geometry to two Sb+4.33+ atoms. In the fifth O2- site, O2- is bonded in a water-like geometry to two Sb+4.33+ atoms. In the sixth O2- site, O2- is bonded in a water-like geometry to two Sb+4.33+ atoms. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to three Sb+4.33+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb+4.33+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to three Sb+4.33+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to three Sb+4.33+ atoms. There are eleven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb+4.33+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb+4.33+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb+4.33+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb+4.33+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb+4.33+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb+4.33+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb+4.33+ atom. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb+4.33+ atom. In the ninth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb+4.33+ atom. In the tenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb+4.33+ atom. In the eleventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb+4.33+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li10Fe3Sb7O24 by Materials Project

Li10Fe3Sb7O24 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.42 Å. In the second Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are three shorter (2.00 Å) and one longer (2.01 Å) Li–O bond lengths. In the third Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.13 Å. In the fourth Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.88–2.20 Å. In the fifth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.69 Å. In the sixth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.02–2.47 Å. In the seventh Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.51 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one FeO6 octahedra and corners with seven SbO6 octahedra. The corner-sharing octahedra tilt angles range from 44–72°. There are a spread of Li–O bond distances ranging from 1.98–2.40 Å. In the ninth Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.06 Å. In the tenth Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.31 Å. There are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with four SbO6 octahedra and edges with four SbO6 octahedra. The corner-sharing octahedra tilt angles range from 31–57°. There are a spread of Fe–O bond distances ranging from 1.96–2.32 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four SbO6 octahedra, an edgeedge with one FeO6 octahedra, and edges with three SbO6 octahedra. The corner-sharing octahedra tilt angles range from 44–52°. There are a spread of Fe–O bond distances ranging from 2.09–2.25 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with two equivalent SbO6 octahedra, a cornercorner with one LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with two SbO6 octahedra. The corner-sharing octahedra tilt angles range from 40–58°. There are a spread of Fe–O bond distances ranging from 2.11–2.29 Å. There are seven inequivalent Sb+4.14+ sites. In the first Sb+4.14+ site, Sb+4.14+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with two equivalent SbO6 octahedra, a cornercorner with one LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with two SbO6 octahedra. The corner-sharing octahedra tilt angles range from 38–52°. There are a spread of Sb–O bond distances ranging from 1.98–2.10 Å. In the second Sb+4.14+ site, Sb+4.14+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with two equivalent SbO6 octahedra, an edgeedge with one FeO6 octahedra, and edges with two SbO6 octahedra. The corner-sharing octahedra tilt angles range from 48–57°. There are a spread of Sb–O bond distances ranging from 2.11–2.45 Å. In the third Sb+4.14+ site, Sb+4.14+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with four FeO6 octahedra, a cornercorner with one LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with two SbO6 octahedra. The corner-sharing octahedra tilt angles range from 40–58°. There are a spread of Sb–O bond distances ranging from 1.94–2.18 Å. In the fourth Sb+4.14+ site, Sb+4.14+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with two equivalent SbO6 octahedra, an edgeedge with one SbO6 octahedra, and edges with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 31–67°. There are a spread of Sb–O bond distances ranging from 1.95–2.23 Å. In the fifth Sb+4.14+ site, Sb+4.14+ is bonded to six O2- atoms to form distorted SbO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with two equivalent LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with two SbO6 octahedra. The corner-sharing octahedra tilt angles range from 41–67°. There are a spread of Sb–O bond distances ranging from 2.12–2.60 Å. In the sixth Sb+4.14+ site, Sb+4.14+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra, a cornercorner with one LiO4 tetrahedra, an edgeedge with one SbO6 octahedra, and edges with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 38–47°. There are a spread of Sb–O bond distances ranging from 1.97–2.23 Å. In the seventh Sb+4.14+ site, Sb+4.14+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with two equivalent LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with two SbO6 octahedra. The corner-sharing octahedra tilt angles range from 48–56°. There are a spread of Sb–O bond distances ranging from 1.96–2.11 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, one Fe3+, and two Sb+4.14+ atoms to form distorted OLiFeSb2 trigonal pyramids that share corners with two OLi2Sb2 tetrahedra, a cornercorner with one OLi2FeSb2 trigonal bipyramid, corners with two equivalent OLiFeSb2 trigonal pyramids, and an edgeedge with one OLi2FeSb2 trigonal bipyramid. In the second O2- site, O2- is bonded to one Li1+, one Fe3+, and two Sb+4.14+ atoms to form distorted OLiFeSb2 trigonal pyramids that share corners with two OLi2FeSb tetrahedra, corners with two OLi2FeSb2 trigonal bipyramids, a cornercorner with one OLiFe2Sb trigonal pyramid, an edgeedge with one OLiFeSb2 tetrahedra, and an edgeedge with one OLi2FeSb2 trigonal bipyramid. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Fe3+, and two Sb+4.14+ atoms. In the fourth O2- site, O2- is bonded to one Li1+, one Fe3+, and two Sb+4.14+ atoms to form distorted OLiFeSb2 tetrahedra that share a cornercorner with one OLi2FeSb tetrahedra, corners with two OLi2FeSb2 trigonal bipyramids, corners with four OLiFeSb2 trigonal pyramids, an edgeedge with one OLi2FeSb2 trigonal bipyramid, and an edgeedge with one OLiFeSb2 trigonal pyramid. In the fifth O2- site, O2- is bonded to one Li1+, one Fe3+, and two Sb+4.14+ atoms to form distorted OLiFeSb2 trigonal pyramids that share a cornercorner with one OLiFeSb2 tetrahedra, corners with two OLi2FeSb2 trigonal bipyramids, corners with two equivalent OLiFeSb2 trigonal pyramids, and edges with two OLi2FeSb2 trigonal bipyramids. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Fe3+, and two Sb+4.14+ atoms. In the seventh O2- site, O2- is bonded to two Li1+, one Fe3+, and two Sb+4.14+ atoms to form distorted OLi2FeSb2 trigonal bipyramids that share a cornercorner with one OLi2FeSb tetrahedra, corners with two OLiFeSb2 trigonal pyramids, and edges with two OLiFeSb2 trigonal pyramids. In the eighth O2- site, O2- is bonded to two Li1+, one Fe3+, and two Sb+4.14+ atoms to form distorted OLi2FeSb2 trigonal bipyramids that share a cornercorner with one OLiFeSb2 tetrahedra, a cornercorner with one OLi2Fe2Sb trigonal bipyramid, corners with three OLiFeSb2 trigonal pyramids, an edgeedge with one OLiFeSb2 tetrahedra, an edgeedge with one OLi2Fe2Sb trigonal bipyramid, and edges with two OLiFeSb2 trigonal pyramids. In the ninth O2- site, O2- is bonded to two Li1+, two Fe3+, and one Sb+4.14+ atom to form distorted OLi2Fe2Sb trigonal bipyramids that share corners with two OLi2FeSb tetrahedra, a cornercorner with one OLi2FeSb2 trigonal bipyramid, a cornercorner with one OLiFeSb2 trigonal pyramid, an edgeedge with one OLi2FeSb tetrahedra, an edgeedge with one OLi2FeSb2 trigonal bipyramid, and edges with two OLiFeSb2 trigonal pyramids. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, one Fe3+, and two Sb+4.14+ atoms. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, one Fe3+, and two Sb+4.14+ atoms. In the twelfth O2- site, O2- is bonded to one Li1+, two Fe3+, and one Sb+4.14+ atom to form distorted OLiFe2Sb trigonal pyramids that share corners with four OLi2FeSb tetrahedra, a cornercorner with one OLi2FeSb2 trigonal bipyramid, a cornercorner with one OLiFeSb2 trigonal pyramid, and edges with two OLi2FeSb2 trigonal bipyramids. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two Sb+4.14+ atoms. In the fourteenth O2- site, O2- is bonded to two Li1+, one Fe3+, and one Sb+4.14+ atom to form distorted OLi2FeSb tetrahedra that share corners with three OLi2Sb2 tetrahedra, a cornercorner with one OLi2FeSb2 trigonal bipyramid, corners with two equivalent OLiFe2Sb trigonal pyramids, and an edgeedge with one OLi2Fe2Sb trigonal bipyramid. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two Sb+4.14+ atoms. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+, one Fe3+, and one Sb+4.14+ atom. In the seventeenth O2- site, O2- is bonded to two Li1+ and two Sb+4.14+ atoms to form distorted OLi2Sb2 tetrahedra that share corners with three OLi2FeSb tetrahedra and a cornercorner with one OLiFeSb2 trigonal pyramid. In the eighteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Fe3+, and one Sb+4.14+ atom. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two Sb+4.14+ atoms. In the twentieth O2- site, O2- is bonded to two Li1+, one Fe3+, and one Sb+4.14+ atom to form distorted OLi2FeSb tetrahedra that share corners with five OLi2FeSb tetrahedra, a cornercorner with one OLi2Fe2Sb trigonal bipyramid, and corners with two OLiFeSb2 trigonal pyramids. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two Sb+4.14+ atoms. In the twenty-second O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+ and two Sb+4.14+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two Sb+4.14+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two Sb+4.14+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl(CoSb3)16 by Materials Project

Tl(CoSb3)16 is Skutterudite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are five inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six Sb+0.69- atoms to form CoSb6 octahedra that share corners with six CoSb6 octahedra and a faceface with one TlSb12 cuboctahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Co–Sb bond distances ranging from 2.53–2.55 Å. In the second Co2+ site, Co2+ is bonded to six Sb+0.69- atoms to form corner-sharing CoSb6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are one shorter (2.53 Å) and five longer (2.54 Å) Co–Sb bond lengths. In the third Co2+ site, Co2+ is bonded to six Sb+0.69- atoms to form corner-sharing CoSb6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are two shorter (2.53 Å) and four longer (2.54 Å) Co–Sb bond lengths. In the fourth Co2+ site, Co2+ is bonded to six Sb+0.69- atoms to form corner-sharing CoSb6 octahedra. The corner-sharing octahedral tilt angles are 52°. All Co–Sb bond lengths are 2.54 Å. In the fifth Co2+ site, Co2+ is bonded to six Sb+0.69- atoms to form CoSb6 octahedra that share corners with six CoSb6 octahedra and faces with two equivalent TlSb12 cuboctahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are two shorter (2.54 Å) and four longer (2.55 Å) Co–Sb bond lengths. Tl1+ is bonded to twelve Sb+0.69- atoms to form TlSb12 cuboctahedra that share faces with eight CoSb6 octahedra. There are four shorter (3.40 Å) and eight longer (3.41 Å) Tl–Sb bond lengths. There are sixteen inequivalent Sb+0.69- sites. In the first Sb+0.69- site, Sb+0.69- is bonded in a 2-coordinate geometry to two Co2+ atoms. In the second Sb+0.69- site, Sb+0.69- is bonded in a 2-coordinate geometry to two Co2+ atoms. In the third Sb+0.69- site, Sb+0.69- is bonded in a 2-coordinate geometry to two Co2+ atoms. In the fourth Sb+0.69- site, Sb+0.69- is bonded in a 2-coordinate geometry to two Co2+ and one Tl1+ atom. In the fifth Sb+0.69- site, Sb+0.69- is bonded in a 2-coordinate geometry to two Co2+ and one Tl1+ atom. In the sixth Sb+0.69- site, Sb+0.69- is bonded in a 2-coordinate geometry to two Co2+ atoms. In the seventh Sb+0.69- site, Sb+0.69- is bonded in a 2-coordinate geometry to two Co2+ atoms. In the eighth Sb+0.69- site, Sb+0.69- is bonded in a 2-coordinate geometry to two Co2+ atoms. In the ninth Sb+0.69- site, Sb+0.69- is bonded in a 2-coordinate geometry to two equivalent Co2+ atoms. In the tenth Sb+0.69- site, Sb+0.69- is bonded in a 2-coordinate geometry to two equivalent Co2+ atoms. In the eleventh Sb+0.69- site, Sb+0.69- is bonded in a 2-coordinate geometry to two equivalent Co2+ atoms. In the twelfth Sb+0.69- site, Sb+0.69- is bonded in a 2-coordinate geometry to two equivalent Co2+ and one Tl1+ atom. In the thirteenth Sb+0.69- site, Sb+0.69- is bonded in a 2-coordinate geometry to two equivalent Co2+ atoms. In the fourteenth Sb+0.69- site, Sb+0.69- is bonded in a 2-coordinate geometry to two equivalent Co2+ atoms. In the fifteenth Sb+0.69- site, Sb+0.69- is bonded in a 2-coordinate geometry to two equivalent Co2+ atoms. In the sixteenth Sb+0.69- site, Sb+0.69- is bonded in a 2-coordinate geometry to two equivalent Co2+ and one Tl1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CdSb5OF28 by Materials Project

(CdSb5F28)2O2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four water molecules and two CdSb5F28 ribbons oriented in the (1, 0, 0) direction. In each CdSb5F28 ribbon, Cd is bonded in a 9-coordinate geometry to nine F atoms. There are a spread of Cd–F bond distances ranging from 2.33–2.68 Å. There are five 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 1.90–1.95 Å. In the second Sb site, Sb is bonded to six F atoms to form corner-sharing SbF6 octahedra. The corner-sharing octahedral tilt angles are 34°. There are a spread of Sb–F bond distances ranging from 1.87–2.08 Å. In the third Sb site, Sb is bonded to six F atoms to form corner-sharing SbF6 octahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of Sb–F bond distances ranging from 1.88–2.04 Å. In the fourth Sb site, Sb is bonded to six F atoms to form corner-sharing SbF6 octahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of Sb–F bond distances ranging from 1.88–2.11 Å. In the fifth Sb site, Sb is bonded to six F atoms to form corner-sharing SbF6 octahedra. The corner-sharing octahedral tilt angles are 34°. There are a spread of Sb–F bond distances ranging from 1.88–2.05 Å. There are twenty-eight 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 bent 150 degrees geometry to one Cd and 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 bent 150 degrees geometry to one Cd and one Sb atom. In the ninth F site, F is bonded in a bent 150 degrees geometry to one Cd and one Sb atom. In the tenth F site, F is bonded in a single-bond geometry to one Sb atom. In the eleventh F site, F is bonded in a bent 150 degrees geometry to two Sb atoms. In the twelfth F site, F is bonded in a single-bond geometry to one Sb atom. In the thirteenth F site, F is bonded in a single-bond geometry to one Sb atom. In the fourteenth F site, F is bonded in a single-bond geometry to one Sb atom. In the fifteenth F site, F is bonded in a distorted bent 150 degrees geometry to one Cd and one Sb atom. In the sixteenth F site, F is bonded in a single-bond geometry to one Sb atom. In the seventeenth F site, F is bonded in a single-bond geometry to one Sb atom. In the eighteenth F site, F is bonded in a distorted bent 150 degrees geometry to one Cd and one Sb atom. In the nineteenth F site, F is bonded in a bent 150 degrees geometry to one Cd and one Sb atom. In the twentieth F site, F is bonded in a single-bond geometry to one Cd and one Sb atom. In the twenty-first F site, F is bonded in a single-bond geometry to one Sb atom. In the twenty-second F site, F is bonded in a single-bond geometry to one Sb atom. In the twenty-third F site, F is bonded in a single-bond geometry to one Sb atom. In the twenty-fourth F site, F is bonded in a single-bond geometry to one Sb atom. In the twenty-fifth F site, F is bonded in a distorted linear geometry to one Cd and one Sb atom. In the twenty-sixth F site, F is bonded in a bent 120 degrees geometry to one Cd and one Sb atom. In the twenty-seventh F site, F is bonded in a bent 150 degrees geometry to two Sb atoms. In the twenty-eighth F site, F is bonded in a single-bond geometry to one Sb atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaCe(FeSb3)8 by Materials Project

CaCe(FeSb3)8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ca2+ is bonded to twelve Sb+1.21- atoms to form CaSb12 cuboctahedra that share faces with eight FeSb6 octahedra. There are a spread of Ca–Sb bond distances ranging from 3.40–3.42 Å. Ce3+ is bonded to twelve Sb+1.21- atoms to form CeSb12 cuboctahedra that share faces with eight FeSb6 octahedra. There are a spread of Ce–Sb bond distances ranging from 3.41–3.43 Å. There are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six Sb+1.21- atoms to form FeSb6 octahedra that share corners with six FeSb6 octahedra, a faceface with one CaSb12 cuboctahedra, and a faceface with one CeSb12 cuboctahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Fe–Sb bond distances ranging from 2.54–2.57 Å. In the second Fe3+ site, Fe3+ is bonded to six Sb+1.21- atoms to form FeSb6 octahedra that share corners with six FeSb6 octahedra and faces with two equivalent CeSb12 cuboctahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Fe–Sb bond distances ranging from 2.54–2.56 Å. In the third Fe3+ site, Fe3+ is bonded to six Sb+1.21- atoms to form FeSb6 octahedra that share corners with six FeSb6 octahedra and faces with two equivalent CaSb12 cuboctahedra. The corner-sharing octahedral tilt angles are 52°. There are four shorter (2.55 Å) and two longer (2.56 Å) Fe–Sb bond lengths. There are eight inequivalent Sb+1.21- sites. In the first Sb+1.21- site, Sb+1.21- is bonded in a 2-coordinate geometry to one Ce3+, two equivalent Fe3+, and two Sb+1.21- atoms. There are one shorter (2.99 Å) and one longer (3.05 Å) Sb–Sb bond lengths. In the second Sb+1.21- site, Sb+1.21- is bonded in a 2-coordinate geometry to one Ca2+, two equivalent Fe3+, and two Sb+1.21- atoms. There are one shorter (2.97 Å) and one longer (3.05 Å) Sb–Sb bond lengths. In the third Sb+1.21- site, Sb+1.21- is bonded in a 2-coordinate geometry to one Ce3+, two equivalent Fe3+, and two Sb+1.21- atoms. In the fourth Sb+1.21- site, Sb+1.21- is bonded in a 2-coordinate geometry to one Ca2+, two equivalent Fe3+, and two Sb+1.21- atoms. In the fifth Sb+1.21- site, Sb+1.21- is bonded in a 2-coordinate geometry to one Ce3+, two Fe3+, and one Sb+1.21- atom. The Sb–Sb bond length is 3.04 Å. In the sixth Sb+1.21- site, Sb+1.21- is bonded in a 2-coordinate geometry to one Ca2+, two Fe3+, and two Sb+1.21- atoms. The Sb–Sb bond length is 2.97 Å. In the seventh Sb+1.21- site, Sb+1.21- is bonded in a 2-coordinate geometry to one Ca2+, two Fe3+, and two equivalent Sb+1.21- atoms. There are one shorter (2.98 Å) and one longer (3.04 Å) Sb–Sb bond lengths. In the eighth Sb+1.21- site, Sb+1.21- is bonded in a 2-coordinate geometry to one Ce3+ and two Fe3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Sb9PbSe15 by Materials Project

K2PbSb9Se15 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of K–Se bond distances ranging from 3.29–3.98 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of K–Se bond distances ranging from 3.20–3.86 Å. Pb2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Pb–Se bond distances ranging from 2.95–3.73 Å. There are nine inequivalent Sb+2.89+ sites. In the first Sb+2.89+ site, Sb+2.89+ is bonded to five Se2- atoms to form distorted SbSe5 square pyramids that share a cornercorner with one SbSe6 octahedra, edges with two equivalent SbSe6 octahedra, and edges with four SbSe5 square pyramids. The corner-sharing octahedral tilt angles are 1°. There are a spread of Sb–Se bond distances ranging from 2.66–2.94 Å. In the second Sb+2.89+ site, Sb+2.89+ is bonded in a 5-coordinate geometry to five Se2- atoms. There are a spread of Sb–Se bond distances ranging from 2.53–3.36 Å. In the third Sb+2.89+ site, Sb+2.89+ is bonded to five Se2- atoms to form distorted SbSe5 square pyramids that share corners with six SbSe6 octahedra, edges with four SbSe6 octahedra, and edges with two equivalent SbSe5 square pyramids. The corner-sharing octahedra tilt angles range from 2–83°. There are a spread of Sb–Se bond distances ranging from 2.69–3.09 Å. In the fourth Sb+2.89+ site, Sb+2.89+ is bonded to six Se2- atoms to form SbSe6 octahedra that share corners with three SbSe6 octahedra, edges with seven SbSe6 octahedra, and edges with two equivalent SbSe5 square pyramids. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of Sb–Se bond distances ranging from 2.83–3.11 Å. In the fifth Sb+2.89+ site, Sb+2.89+ is bonded to six Se2- atoms to form distorted SbSe6 octahedra that share corners with three SbSe5 square pyramids, edges with four equivalent SbSe6 octahedra, and edges with five SbSe5 square pyramids. There are a spread of Sb–Se bond distances ranging from 2.67–3.37 Å. In the sixth Sb+2.89+ site, Sb+2.89+ is bonded to six Se2- atoms to form distorted SbSe6 square pyramids that share corners with two equivalent SbSe6 octahedra, edges with three equivalent SbSe6 octahedra, and edges with four SbSe5 square pyramids. The corner-sharing octahedral tilt angles are 2°. There are a spread of Sb–Se bond distances ranging from 2.69–3.40 Å. In the seventh Sb+2.89+ site, Sb+2.89+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing SbSe6 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Sb–Se bond distances ranging from 2.77–3.15 Å. In the eighth Sb+2.89+ site, Sb+2.89+ is bonded to six Se2- atoms to form distorted SbSe6 octahedra that share a cornercorner with one SbSe6 octahedra, corners with four equivalent SbSe5 square pyramids, edges with four SbSe6 octahedra, and an edgeedge with one SbSe5 square pyramid. The corner-sharing octahedral tilt angles are 6°. There are a spread of Sb–Se bond distances ranging from 2.63–3.33 Å. In the ninth Sb+2.89+ site, Sb+2.89+ is bonded to six Se2- atoms to form SbSe6 octahedra that share a cornercorner with one SbSe6 octahedra, corners with two equivalent SbSe5 square pyramids, edges with eight SbSe6 octahedra, and an edgeedge with one SbSe5 square pyramid. The corner-sharing octahedral tilt angles are 1°. There are a spread of Sb–Se bond distances ranging from 2.86–2.99 Å. There are fifteen inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent K1+ and three Sb+2.89+ atoms to form distorted SeK2Sb3 trigonal bipyramids that share corners with three SeSb6 octahedra, corners with four SeK4Sb square pyramids, edges with three SeSb6 octahedra, edges with two SeK4Sb square pyramids, and edges with two equivalent SeK2Sb3 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 3–8°. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to one K1+ and five Sb+2.89+ atoms. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Pb2+ and three Sb+2.89+ atoms. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to three equivalent K1+ and two equivalent Sb+2.89+ atoms. In the fifth Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent K1+, two equivalent Pb2+, and one Sb+2.89+ atom. In the sixth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Sb+2.89+ atoms. In the seventh Se2- site, Se2- is bonded to four K1+ and one Sb+2.89+ atom to form SeK4Sb square pyramids that share corners with two equivalent SeK2Sb3 square pyramids, corners with two equivalent SeK2Sb3 trigonal bipyramids, corners with two equivalent SeKSb2Pb trigonal pyramids, edges with three SeK4Sb square pyramids, and an edgeedge with one SeK2Sb3 trigonal bipyramid. In the eighth Se2- site, Se2- is bonded to six Sb+2.89+ atoms to form SeSb6 octahedra that share a cornercorner with one SeK2Sb3 trigonal bipyramid, edges with six SeSb6 octahedra, and edges with two equivalent SeK2Sb3 trigonal bipyramids. In the ninth Se2- site, Se2- is bonded to six Sb+2.89+ atoms to form distorted SeSb6 octahedra that share a cornercorner with one SeK2Sb3 square pyramid, corners with two equivalent SeKSb2Pb trigonal pyramids, edges with four equivalent SeSb6 octahedra, edges with two equivalent SeK2Sb3 square pyramids, and an edgeedge with one SeKSb2Pb trigonal pyramid. In the tenth Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Pb2+ and three Sb+2.89+ atoms. In the eleventh Se2- site, Se2- is bonded in a 4-coordinate geometry to one Pb2+ and four Sb+2.89+ atoms. In the twelfth Se2- site, Se2- is bonded to two equivalent K1+ and three Sb+2.89+ atoms to form distorted SeK2Sb3 square pyramids that share a cornercorner with one SeSb6 octahedra, corners with two equivalent SeK4Sb square pyramids, corners with two equivalent SeK2Sb3 trigonal bipyramids, edges with two equivalent SeSb6 octahedra, edges with three SeK4Sb square pyramids, and an edgeedge with one SeK2Sb3 trigonal bipyramid. The corner-sharing octahedral tilt angles are 6°. In the thirteenth Se2- site, Se2- is bonded in a 5-coordinate geometry to two K1+ and three Sb+2.89+ atoms. In the fourteenth Se2- site, Se2- is bonded to six Sb+2.89+ atoms to form distorted SeSb6 octahedra that share corners with two equivalent SeK2Sb3 trigonal bipyramids, edges with four SeSb6 octahedra, and an edgeedge with one SeK2Sb3 trigonal bipyramid. In the fifteenth Se2- site, Se2- is bonded to one K1+, one Pb2+, and two equivalent Sb+2.89+ atoms to form distorted SeKSb2Pb trigonal pyramids that share corners with two equivalent SeSb6 octahedra, corners with two equivalent SeK4Sb square pyramids, corners with two equivalent SeKSb2Pb trigonal pyramids, and an edgeedge with one SeSb6 octahedra. The corner-sharing octahedral tilt angles are 6°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr(FeSb3)5 by Materials Project

Pr(FeSb3)5 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded to twelve Sb+1.20- atoms to form PrSb12 cuboctahedra that share faces with eight FeSb6 octahedra. There are six shorter (3.41 Å) and six longer (3.42 Å) Pr–Sb bond lengths. In the second Pr3+ site, Pr3+ is bonded to twelve Sb+1.20- atoms to form PrSb12 cuboctahedra that share faces with eight FeSb6 octahedra. There are three shorter (3.40 Å) and nine longer (3.41 Å) Pr–Sb bond lengths. There are six inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six Sb+1.20- atoms to form FeSb6 octahedra that share corners with six FeSb6 octahedra and a faceface with one PrSb12 cuboctahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are three shorter (2.52 Å) and three longer (2.56 Å) Fe–Sb bond lengths. In the second Fe3+ site, Fe3+ is bonded to six Sb+1.20- atoms to form FeSb6 octahedra that share corners with six FeSb6 octahedra and faces with two equivalent PrSb12 cuboctahedra. The corner-sharing octahedral tilt angles are 52°. There are four shorter (2.54 Å) and two longer (2.55 Å) Fe–Sb bond lengths. In the third Fe3+ site, Fe3+ is bonded to six Sb+1.20- atoms to form FeSb6 octahedra that share corners with six FeSb6 octahedra and faces with two PrSb12 cuboctahedra. The corner-sharing octahedral tilt angles are 52°. There are three shorter (2.54 Å) and three longer (2.55 Å) Fe–Sb bond lengths. In the fourth Fe3+ site, Fe3+ is bonded to six Sb+1.20- atoms to form FeSb6 octahedra that share corners with six FeSb6 octahedra and a faceface with one PrSb12 cuboctahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are three shorter (2.52 Å) and three longer (2.56 Å) Fe–Sb bond lengths. In the fifth Fe3+ site, Fe3+ is bonded to six Sb+1.20- atoms to form FeSb6 octahedra that share corners with six FeSb6 octahedra and faces with two PrSb12 cuboctahedra. The corner-sharing octahedral tilt angles are 52°. There are four shorter (2.54 Å) and two longer (2.55 Å) Fe–Sb bond lengths. In the sixth Fe3+ site, Fe3+ is bonded to six equivalent Sb+1.20- atoms to form FeSb6 octahedra that share corners with six equivalent FeSb6 octahedra and faces with two equivalent PrSb12 cuboctahedra. The corner-sharing octahedral tilt angles are 52°. All Fe–Sb bond lengths are 2.54 Å. There are nine inequivalent Sb+1.20- sites. In the first Sb+1.20- site, Sb+1.20- is bonded in a 2-coordinate geometry to one Pr3+ and two Fe3+ atoms. In the second Sb+1.20- site, Sb+1.20- is bonded in a 2-coordinate geometry to one Pr3+ and two Fe3+ atoms. In the third Sb+1.20- site, Sb+1.20- is bonded in a 2-coordinate geometry to two equivalent Fe3+ atoms. In the fourth Sb+1.20- site, Sb+1.20- is bonded in a 2-coordinate geometry to one Pr3+ and two Fe3+ atoms. In the fifth Sb+1.20- site, Sb+1.20- is bonded in a 2-coordinate geometry to one Pr3+ and two Fe3+ atoms. In the sixth Sb+1.20- site, Sb+1.20- is bonded in a 2-coordinate geometry to one Pr3+ and two Fe3+ atoms. In the seventh Sb+1.20- site, Sb+1.20- is bonded in a 2-coordinate geometry to one Pr3+, two Fe3+, and one Sb+1.20- atom. The Sb–Sb bond length is 3.03 Å. In the eighth Sb+1.20- site, Sb+1.20- is bonded in a 2-coordinate geometry to one Pr3+, two Fe3+, and one Sb+1.20- atom. The Sb–Sb bond length is 2.99 Å. In the ninth Sb+1.20- site, Sb+1.20- is bonded in a 2-coordinate geometry to one Pr3+, two Fe3+, and two Sb+1.20- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SbH7F11 by Materials Project

(SbH7F10)2SbH3F8Sb2H12F21(HF)6 crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of six hydrofluoric acid molecules; one SbH3F8 cluster; one SbH7F10 cluster; and one Sb2H12F21 ribbon oriented in the (1, 0, 0) direction. In the SbH3F8 cluster, Sb is bonded in a trigonal bipyramidal geometry to five F atoms. There are a spread of Sb–F bond distances ranging from 1.87–1.93 Å. There are three inequivalent H sites. In the first H site, H is bonded in a linear geometry to two F atoms. There is one shorter (0.98 Å) and one longer (1.49 Å) H–F bond length. In the second H site, H is bonded in a single-bond geometry to two F atoms. There is one shorter (0.97 Å) and one longer (1.65 Å) H–F bond length. In the third H site, H is bonded in a linear geometry to two F atoms. There is one shorter (0.98 Å) and one longer (1.50 Å) H–F bond length. There are eight 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 H 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 distorted bent 120 degrees geometry to two H atoms. 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 Sb and one H atom. In the eighth F site, F is bonded in a bent 120 degrees geometry to two H atoms. In the SbH7F10 cluster, there are two inequivalent Sb sites. In the first Sb site, Sb is bonded in a distorted rectangular see-saw-like geometry to four F atoms. There are a spread of Sb–F bond distances ranging from 1.98–2.44 Å. In the second Sb site, Sb is bonded in a 3-coordinate geometry to three F atoms. There are a spread of Sb–F bond distances ranging from 1.92–2.02 Å. There are fourteen inequivalent H sites. In the first H site, H is bonded in a linear geometry to two F atoms. There is one shorter (1.01 Å) and one longer (1.40 Å) H–F bond length. In the second H site, H is bonded in a linear geometry to two F atoms. There is one shorter (0.98 Å) and one longer (1.51 Å) H–F bond length. In the third H site, H is bonded in a linear geometry to two F atoms. There is one shorter (0.98 Å) and one longer (1.47 Å) H–F bond length. In the fourth H site, H is bonded in a linear geometry to two F atoms. There is one shorter (1.00 Å) and one longer (1.39 Å) H–F bond length. In the fifth H site, H is bonded in a distorted linear geometry to two F atoms. There is one shorter (0.98 Å) and one longer (1.56 Å) H–F bond length. In the sixth H site, H is bonded in a distorted linear geometry to two F atoms. There is one shorter (0.98 Å) and one longer (1.49 Å) H–F bond length. In the seventh H site, H is bonded in a linear geometry to two F atoms. There is one shorter (1.02 Å) and one longer (1.36 Å) H–F bond length. In the eighth H site, H is bonded in a distorted linear geometry to two F atoms. There is one shorter (0.98 Å) and one longer (1.53 Å) H–F bond length. In the ninth H site, H is bonded in a linear geometry to two F atoms. There is one shorter (1.03 Å) and one longer (1.34 Å) H–F bond length. In the tenth H site, H is bonded in a linear geometry to two F atoms. There is one shorter (1.00 Å) and one longer (1.40 Å) H–F bond length. In the eleventh H site, H is bonded in a distorted linear geometry to two F atoms. There is one shorter (0.99 Å) and one longer (1.49 Å) H–F bond length. In the twelfth H site, H is bonded in a distorted linear geometry to two F atoms. There is one shorter (0.98 Å) and one longer (1.55 Å) H–F bond length. In the thirteenth H site, H is bonded in a linear geometry to two F atoms. There is one shorter (0.99 Å) and one longer (1.47 Å) H–F bond length. In the fourteenth H site, H is bonded in a linear geometry to two F atoms. There is one shorter (1.01 Å) and one longer (1.37 Å) H–F bond length. There are twenty inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Sb and one H atom. In the second F site, F is bonded in a single-bond geometry to one H atom. In the third F site, F is bonded in a bent 120 degrees geometry to one Sb and one H atom. In the fourth F site, F is bonded in a bent 150 degrees geometry to one Sb and one H atom. In the fifth F site, F is bonded in a bent 120 degrees geometry to two H atoms. In the sixth F site, F is bonded in a single-bond geometry to one H atom. In the seventh F site, F is bonded in a distorted bent 120 degrees geometry to one Sb and one H atom. In the eighth F site, F is bonded in a water-like geometry to two H atoms. In the ninth F site, F is bonded in a bent 120 degrees geometry to two H atoms. In the tenth F site, F is bonded in a distorted single-bond geometry to one Sb atom. In the eleventh F site, F is bonded in a distorted water-like geometry to two H atoms. In the twelfth F site, F is bonded in a bent 120 degrees geometry to two H atoms. In the thirteenth F site, F is bonded in a bent 150 degrees geometry to one Sb and one H atom. In the fourteenth F site, F is bonded in a single-bond geometry to one Sb atom. In the fifteenth F site, F is bonded in a distorted bent 120 degrees geometry to two H atoms. In the sixteenth F site, F is bonded in a bent 120 degrees geometry to two H atoms. In the seventeenth F site, F is bonded in a bent 120 degrees geometry to two H atoms. In the eighteenth F site, F is bonded in a single-bond geometry to one H atom. In the nineteenth F site, F is bonded in a distorted L-shaped geometry to two H atoms. In the twentieth F site, F is bonded in a distorted bent 120 degrees geometry to two H atoms. In the Sb2H12F21 ribbon, 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 1.95–2.42 Å. In the second Sb site, Sb is bonded in a 7-coordinate geometry to seven F atoms. There are a spread of Sb–F bond distances ranging from 1.89–2.46 Å. There are twelve inequivalent H sites. In the first H site, H is bonded in a linear geometry to two F atoms. There is one shorter (0.98 Å) and one longer (1.47 Å) H–F bond length. In the second H site, H is bonded in a single-bond geometry to one F atom. The H–F bond length is 0.98 Å. In the third H site, H is bonded in a linear geometry to two F atoms. There is one shorter (0.99 Å) and one longer (1.45 Å) H–F bond length. In the fourth H site, H is bonded in a linear geometry to two F atoms. There is one shorter (0.99 Å) and one longer (1.46 Å) H–F bond length. In the fifth H site, H is bonded in a distorted single-bond geometry to two F atoms. There is one shorter (0.97 Å) and one longer (1.59 Å) H–F bond length. In the sixth H site, H is bonded in a linear geometry to two F atoms. There is one shorter (1.10 Å) and one longer (1.20 Å) H–F bond length. In the seventh H site, H is bonded in a linear geometry to two F atoms. There is one shorter (1.03 Å) and one longer (1.33 Å) H–F bond length. In the eighth H site, H is bonded in a linear geometry to two F atoms. There is one shorter (0.99 Å) and one longer (1.50 Å) H–F bond length. In the ninth H site, H is bonded in a linear geometry to two F atoms. There is one shorter (1.01 Å) and one longer (1.42 Å) H–F bond length. In the tenth H site, H is bonded in a distorted linear geometry to two F atoms. There is one shorter (0.98 Å) and one longer (1.49 Å) H–F bond length. In the eleventh H site, H is bonded in a linear geometry to two F atoms. There is one shorter (1.02 Å) and one longer (1.36 Å) H–F bond length. In the twelfth H site, H is bonded in a linear geometry to two F atoms. There is one shorter (1.11 Å) and one longer (1.20 Å) H–F bond length. There are twenty-one 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 H atom. In the third F site, F is bonded in a bent 120 degrees geometry to two H atoms. 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 distorted bent 120 degrees geometry to two H atoms. In the sixth F site, F is bonded in a single-bond geometry to one Sb and one H atom. In the seventh F site, F is bonded in a distorted bent 120 degrees geometry to one Sb and one H atom. In the eighth F site, F is bonded in a bent 120 degrees geometry to one Sb and one H atom. In the ninth F site, F is bonded in a water-like geometry to two H atoms. In the tenth F site, F is bonded in a distorted bent 120 degrees geometry to one Sb and one H atom. In the eleventh F site, F is bonded in a single-bond geometry to one Sb and one H atom. In the twelfth F site, F is bonded in a bent 120 degrees geometry to one Sb and one H atom. In the thirteenth F site, F is bonded in a bent 120 degrees geometry to two H atoms. In the fourteenth F site, F is bonded in a single-bond geometry to one Sb atom. In the fifteenth F site, F is bonded in a bent 120 degrees geometry to two H atoms. In the sixteenth F site, F is bonded in a distorted single-bond geometry to one Sb and one H atom. In the seventeenth F site, F is bonded in a bent 120 degrees geometry to two H atoms. In the eighteenth F site, F is bonded in a single-bond geometry to one Sb atom. In the nineteenth F site, F is bonded in a distorted bent 120 degrees geometry to one Sb and one H atom. In the twentieth F site, F is bonded in a water-like geometry to two H atoms. In the twenty-first F site, F is bonded in a single-bond geometry to one Sb atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SbO2 by Materials Project

SbO2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Sb sites. In the first Sb site, Sb is bonded to five O atoms to form edge-sharing SbO5 trigonal bipyramids. There are a spread of Sb–O bond distances ranging from 1.93–2.04 Å. In the second Sb site, Sb is bonded in a tetrahedral geometry to four O atoms. There are a spread of Sb–O bond distances ranging from 1.89–1.94 Å. In the third Sb site, Sb is bonded in a tetrahedral geometry to four O atoms. There are a spread of Sb–O bond distances ranging from 1.89–1.93 Å. In the fourth Sb site, Sb is bonded in a distorted T-shaped geometry to three O atoms. There is two shorter (1.97 Å) and one longer (1.99 Å) Sb–O bond length. In the fifth Sb site, Sb is bonded in a distorted T-shaped geometry to three O atoms. There is two shorter (1.97 Å) and one longer (1.98 Å) Sb–O bond length. In the sixth Sb site, Sb is bonded to five O atoms to form edge-sharing SbO5 trigonal bipyramids. There are a spread of Sb–O bond distances ranging from 1.94–2.04 Å. In the seventh Sb site, Sb is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Sb–O bond distances ranging from 2.00–2.27 Å. In the eighth Sb site, Sb is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Sb–O bond distances ranging from 2.00–2.26 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded in a linear geometry to two Sb atoms. In the second O site, O is bonded in a distorted bent 150 degrees geometry to two Sb atoms. In the third O site, O is bonded in a distorted linear geometry to two Sb atoms. In the fourth O site, O is bonded in a water-like geometry to two Sb atoms. In the fifth O site, O is bonded in a water-like geometry to two Sb atoms. In the sixth O site, O is bonded in a linear geometry to two Sb atoms. In the seventh O site, O is bonded in a bent 150 degrees geometry to two Sb atoms. In the eighth O site, O is bonded in a bent 150 degrees geometry to two Sb atoms. In the ninth O site, O is bonded in a bent 120 degrees geometry to two Sb atoms. In the tenth O site, O is bonded in a bent 120 degrees geometry to two Sb atoms. In the eleventh O site, O is bonded in a bent 120 degrees geometry to two Sb atoms. In the twelfth O site, O is bonded in a bent 120 degrees geometry to two Sb atoms. In the thirteenth O site, O is bonded in a bent 120 degrees geometry to two Sb atoms. In the fourteenth O site, O is bonded in a bent 120 degrees geometry to two Sb atoms. In the fifteenth O site, O is bonded in a bent 120 degrees geometry to two Sb atoms. In the sixteenth O site, O is bonded in a bent 120 degrees geometry to two Sb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb11F43 by Materials Project

Sb10F37SbF6 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two Sb10F37 clusters and two SbF6 clusters. In each Sb10F37 cluster, there are five inequivalent Sb+3.91+ sites. In the first Sb+3.91+ site, Sb+3.91+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Sb–F bond distances ranging from 1.94–2.27 Å. In the second Sb+3.91+ site, Sb+3.91+ is bonded in a 6-coordinate geometry to four F1- atoms. There are a spread of Sb–F bond distances ranging from 1.91–2.52 Å. In the third Sb+3.91+ site, Sb+3.91+ is bonded to five F1- atoms to form distorted SbF5 square pyramids that share a cornercorner with one SbF6 octahedra and a cornercorner with one SbF5 square pyramid. The corner-sharing octahedral tilt angles are 34°. There are a spread of Sb–F bond distances ranging from 1.93–2.47 Å. In the fourth Sb+3.91+ site, Sb+3.91+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Sb–F bond distances ranging from 1.90–1.99 Å. In the fifth Sb+3.91+ site, Sb+3.91+ is bonded to six F1- atoms to form corner-sharing SbF6 octahedra. There are a spread of Sb–F bond distances ranging from 1.89–1.97 Å. There are nineteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb+3.91+ atom. In the second F1- site, F1- is bonded in a distorted linear geometry to two Sb+3.91+ atoms. In the third F1- site, F1- is bonded in a linear geometry to two Sb+3.91+ atoms. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Sb+3.91+ atom. In the fifth F1- site, F1- is bonded in a distorted linear geometry to two Sb+3.91+ atoms. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Sb+3.91+ atom. In the seventh F1- site, F1- is bonded in a linear geometry to two equivalent Sb+3.91+ atoms. In the eighth F1- site, F1- is bonded in a bent 150 degrees geometry to two Sb+3.91+ atoms. In the ninth F1- site, F1- is bonded in a distorted single-bond geometry to one Sb+3.91+ atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one Sb+3.91+ atom. In the eleventh F1- site, F1- is bonded in a single-bond geometry to one Sb+3.91+ atom. In the twelfth F1- site, F1- is bonded in a single-bond geometry to one Sb+3.91+ atom. In the thirteenth F1- site, F1- is bonded in a single-bond geometry to one Sb+3.91+ atom. In the fourteenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Sb+3.91+ atoms. In the fifteenth F1- site, F1- is bonded in a single-bond geometry to one Sb+3.91+ atom. In the sixteenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Sb+3.91+ atoms. In the seventeenth F1- site, F1- is bonded in a distorted single-bond geometry to one Sb+3.91+ atom. In the eighteenth F1- site, F1- is bonded in a single-bond geometry to one Sb+3.91+ atom. In the nineteenth F1- site, F1- is bonded in a single-bond geometry to one Sb+3.91+ atom. In each SbF6 cluster, Sb+3.91+ is bonded in an octahedral geometry to six F1- atoms. There is four shorter (1.92 Å) and two longer (1.93 Å) Sb–F bond length. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb+3.91+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Sb+3.91+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Sb+3.91+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb5(PO4)6 by Materials Project

Sb5(PO4)6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent Sb+3.60+ sites. In the first Sb+3.60+ site, Sb+3.60+ is bonded to five O2- atoms to form SbO5 square pyramids that share corners with five PO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 2.10–2.36 Å. In the second Sb+3.60+ site, Sb+3.60+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 1.96–2.02 Å. In the third Sb+3.60+ site, Sb+3.60+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sb–O bond distances ranging from 2.01–2.71 Å. In the fourth Sb+3.60+ site, Sb+3.60+ is bonded to five O2- atoms to form SbO5 square pyramids that share corners with five PO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 2.01–2.18 Å. In the fifth Sb+3.60+ site, Sb+3.60+ 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 2.05–2.67 Å. There are six 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 SbO6 octahedra and a cornercorner with one SbO5 square pyramid. The corner-sharing octahedral tilt angles are 47°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SbO6 octahedra and corners with two SbO5 square pyramids. The corner-sharing octahedral tilt angles are 21°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SbO6 octahedra and corners with two SbO5 square pyramids. The corner-sharing octahedral tilt angles are 26°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SbO6 octahedra and a cornercorner with one SbO5 square pyramid. The corner-sharing octahedral tilt angles are 35°. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SbO6 octahedra and corners with two SbO5 square pyramids. The corner-sharing octahedral tilt angles are 35°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SbO6 octahedra and corners with two SbO5 square pyramids. The corner-sharing octahedral tilt angles are 39°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb+3.60+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb+3.60+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Sb+3.60+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb+3.60+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb+3.60+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb+3.60+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Sb+3.60+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb+3.60+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb+3.60+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb+3.60+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb+3.60+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Sb+3.60+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb+3.60+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb+3.60+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb+3.60+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Sb+3.60+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb+3.60+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Sb+3.60+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb+3.60+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb+3.60+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb+3.60+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb+3.60+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb+3.60+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb+3.60+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba6Li2Ti7(Sb3O14)3 by Materials Project

Li2Ba6Ti7(Sb3O14)3 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.89–2.67 Å. In the second Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.90–2.68 Å. There are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.25 Å. In the second Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.82–3.31 Å. In the third Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.26 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.23 Å. There are five inequivalent Ti+3.86+ sites. In the first Ti+3.86+ site, Ti+3.86+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with four SbO6 octahedra, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 26–42°. There are a spread of Ti–O bond distances ranging from 1.89–2.19 Å. In the second Ti+3.86+ site, Ti+3.86+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with three TiO6 octahedra, and edges with two equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 26–38°. There are a spread of Ti–O bond distances ranging from 1.86–2.17 Å. In the third Ti+3.86+ site, Ti+3.86+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with three SbO6 octahedra, and edges with two equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 27–40°. There are a spread of Ti–O bond distances ranging from 1.89–2.16 Å. In the fourth Ti+3.86+ site, Ti+3.86+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two TiO6 octahedra, corners with three SbO6 octahedra, and edges with two SbO6 octahedra. The corner-sharing octahedra tilt angles range from 27–39°. There are a spread of Ti–O bond distances ranging from 1.88–2.19 Å. In the fifth Ti+3.86+ site, Ti+3.86+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two TiO6 octahedra, corners with three SbO6 octahedra, an edgeedge with one TiO6 octahedra, and an edgeedge with one SbO6 octahedra. The corner-sharing octahedra tilt angles range from 26–44°. There are a spread of Ti–O bond distances ranging from 1.89–2.23 Å. There are five inequivalent Sb+4.78+ sites. In the first Sb+4.78+ site, Sb+4.78+ is bonded to six O2- atoms to form SbO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with four SbO6 octahedra, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 27–48°. There are a spread of Sb–O bond distances ranging from 2.01–2.12 Å. In the second Sb+4.78+ site, Sb+4.78+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra and corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 38–49°. There are four shorter (2.03 Å) and two longer (2.04 Å) Sb–O bond lengths. In the third Sb+4.78+ site, Sb+4.78+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with three TiO6 octahedra and corners with three SbO6 octahedra. The corner-sharing octahedra tilt angles range from 38–48°. All Sb–O bond lengths are 2.03 Å. In the fourth Sb+4.78+ site, Sb+4.78+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two TiO6 octahedra, corners with three SbO6 octahedra, and edges with two TiO6 octahedra. The corner-sharing octahedra tilt angles range from 27–49°. There are a spread of Sb–O bond distances ranging from 2.02–2.13 Å. In the fifth Sb+4.78+ site, Sb+4.78+ is bonded to six O2- atoms to form SbO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with four SbO6 octahedra, and edges with two TiO6 octahedra. The corner-sharing octahedra tilt angles range from 26–47°. There are a spread of Sb–O bond distances ranging from 2.02–2.12 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+, one Ba2+, and three Ti+3.86+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, one Ti+3.86+, and two equivalent Sb+4.78+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, two equivalent Ba2+, and two Ti+3.86+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Ti+3.86+, and one Sb+4.78+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Ti+3.86+, and one Sb+4.78+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, two equivalent Ba2+, one Ti+3.86+, and one Sb+4.78+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Ti+3.86+, and one Sb+4.78+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+ and two Sb+4.78+ atoms. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+, one Ba2+, two equivalent Ti+3.86+, and one Sb+4.78+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, one Ti+3.86+, and two equivalent Sb+4.78+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Ti+3.86+, and one Sb+4.78+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+ and two Sb+4.78+ atoms. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+ and two Sb+4.78+ atoms. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Ti+3.86+, and one Sb+4.78+ atom. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+, one Ba2+, two Ti+3.86+, and one Sb+4.78+ atom. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, one Ti+3.86+, and two Sb+4.78+ atoms. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Ti+3.86+, and one Sb+4.78+ atom. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two Sb+4.78+ atoms. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, two Ba2+, one Ti+3.86+, and one Sb+4.78+ atom. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two Sb+4.78+ atoms. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Ti+3.86+, and one Sb+4.78+ atom. In the twenty-second O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+, one Ba2+, two Ti+3.86+, and one Sb+4.78+ atom. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, two Ti+3.86+, and one Sb+4.78+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, two Ba2+, one Ti+3.86+, and one Sb+4.78+ atom.

36 MATERIALS SCIENCE↗