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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 Tl2(SbO3)3 by Materials Project

Tl2(SbO3)3 crystallizes in the cubic Pn-3 space group. The structure is three-dimensional. Tl is bonded in a 6-coordinate geometry to six O atoms. There are three shorter (2.70 Å) and three longer (2.86 Å) Tl–O bond lengths. Sb is bonded to six O atoms to form a mixture of edge and corner-sharing SbO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Sb–O bond distances ranging from 1.99–2.04 Å. There are two inequivalent O sites. In the first O site, O is bonded in a water-like geometry to two equivalent Tl and two equivalent Sb atoms. In the second O site, O is bonded in a distorted trigonal planar geometry to one Tl and two equivalent Sb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3(SbO3)2 by Materials Project

Ba3(SbO3)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ba–O bond distances ranging from 2.66–2.90 Å. In the second Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ba–O bond distances ranging from 2.59–2.95 Å. In the third Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.60–3.36 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–2.87 Å. In the fifth Ba2+ site, Ba2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.64–2.71 Å. There are three inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 1.97–1.99 Å. In the second Sb3+ site, Sb3+ is bonded in a distorted T-shaped geometry to three O2- atoms. All Sb–O bond lengths are 1.98 Å. In the third Sb3+ site, Sb3+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.95 Å) and two longer (1.98 Å) Sb–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and one Sb3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Ba2+ and one Sb3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and one Sb3+ atom. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to two Ba2+ and one Sb3+ atom. In the fifth O2- site, O2- is bonded to three Ba2+ and one Sb3+ atom to form a mixture of distorted edge and corner-sharing OBa3Sb tetrahedra. In the sixth O2- site, O2- is bonded to three Ba2+ and one Sb3+ atom to form distorted edge-sharing OBa3Sb tetrahedra. In the seventh O2- site, O2- is bonded to three Ba2+ and one Sb3+ atom to form a mixture of distorted edge and corner-sharing OBa3Sb tetrahedra. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and one Sb3+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to four Ba2+ and one Sb3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La(SbO3)3 by Materials Project

La(SbO3)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.44–2.72 Å. There are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 34–52°. There are a spread of Sb–O bond distances ranging from 1.95–2.04 Å. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are two shorter (2.02 Å) and four longer (2.03 Å) Sb–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one La3+ and two equivalent Sb5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one La3+ and two equivalent Sb5+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two Sb5+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one La3+ and two Sb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hg(SbO3)2 by Materials Project

Hg(SbO3)2 is zeta iron carbide-derived structured and crystallizes in the trigonal P-31m space group. The structure is three-dimensional. Hg2+ is bonded to six equivalent O2- atoms to form HgO6 octahedra that share corners with twelve equivalent SbO6 octahedra. The corner-sharing octahedral tilt angles are 53°. All Hg–O bond lengths are 2.44 Å. Sb5+ is bonded to six equivalent O2- atoms to form SbO6 octahedra that share corners with six equivalent HgO6 octahedra and edges with three equivalent SbO6 octahedra. The corner-sharing octahedral tilt angles are 53°. All Sb–O bond lengths are 2.02 Å. O2- is bonded in a distorted trigonal planar geometry to one Hg2+ and two equivalent Sb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hg(SbO3)2 by Materials Project

Hg(SbO3)2 is zeta iron carbide-derived structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Hg2+ is bonded to six O2- atoms to form HgO6 octahedra that share corners with eight equivalent SbO6 octahedra and edges with two equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 54–57°. There are two shorter (2.27 Å) and four longer (2.35 Å) Hg–O bond lengths. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with four equivalent HgO6 octahedra, corners with four equivalent SbO6 octahedra, an edgeedge with one HgO6 octahedra, and an edgeedge with one SbO6 octahedra. The corner-sharing octahedra tilt angles range from 39–57°. There are four shorter (2.03 Å) and two longer (2.05 Å) Sb–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Hg2+ and two equivalent Sb5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Hg2+ and two equivalent Sb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V(SbO3)4 by Materials Project

V(SbO3)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. V4+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with three SbO6 octahedra, edges with three SbO6 octahedra, and a faceface with one SbO6 octahedra. The corner-sharing octahedra tilt angles range from 52–62°. There are a spread of V–O bond distances ranging from 1.82–2.08 Å. There are four inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six SbO6 octahedra and an edgeedge with one VO6 octahedra. The corner-sharing octahedra tilt angles range from 34–49°. There are a spread of Sb–O bond distances ranging from 1.93–2.23 Å. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six SbO6 octahedra and edges with two equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 38–52°. There are a spread of Sb–O bond distances ranging from 1.93–2.11 Å. In the third Sb5+ site, Sb5+ is bonded to six O2- atoms to form distorted SbO6 octahedra that share a cornercorner with one VO6 octahedra, corners with six SbO6 octahedra, and a faceface with one VO6 octahedra. The corner-sharing octahedra tilt angles range from 34–52°. There are a spread of Sb–O bond distances ranging from 1.93–2.20 Å. In the fourth Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent VO6 octahedra and corners with six SbO6 octahedra. The corner-sharing octahedra tilt angles range from 35–62°. There are a spread of Sb–O bond distances ranging from 1.94–2.16 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one V4+ and two Sb5+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two Sb5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Sb5+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V4+ and two Sb5+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Sb5+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Sb5+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one V4+ and two Sb5+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one V4+ and two Sb5+ atoms. In the ninth O2- site, O2- is bonded in a distorted T-shaped geometry to one V4+ and two Sb5+ atoms. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Sb5+ atoms. In the eleventh O2- site, O2- is bonded in a T-shaped geometry to one V4+ and two Sb5+ atoms. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to two Sb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Ni(SbO3)4 by Materials Project

Li3Ni(SbO3)4 is Ilmenite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first 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 2.02–2.35 Å. In the second 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 2.02–2.32 Å. In the third 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 2.01–2.37 Å. Ni3+ is bonded to six O2- atoms to form distorted NiO6 octahedra that share corners with three SbO6 octahedra, edges with three SbO6 octahedra, and a faceface with one SbO6 octahedra. The corner-sharing octahedra tilt angles range from 59–60°. There are a spread of Ni–O bond distances ranging from 2.05–2.14 Å. There are four inequivalent Sb+4.50+ sites. In the first Sb+4.50+ site, Sb+4.50+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six SbO6 octahedra and an edgeedge with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 41–44°. There are a spread of Sb–O bond distances ranging from 2.00–2.11 Å. In the second Sb+4.50+ site, Sb+4.50+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six SbO6 octahedra and edges with two equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 42–46°. There are a spread of Sb–O bond distances ranging from 2.00–2.13 Å. In the third Sb+4.50+ site, Sb+4.50+ is bonded to six O2- atoms to form SbO6 octahedra that share a cornercorner with one NiO6 octahedra, corners with six SbO6 octahedra, and a faceface with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 41–59°. There are a spread of Sb–O bond distances ranging from 2.01–2.14 Å. In the fourth Sb+4.50+ site, Sb+4.50+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent NiO6 octahedra and corners with six SbO6 octahedra. The corner-sharing octahedra tilt angles range from 41–60°. There are a spread of Sb–O bond distances ranging from 2.01–2.06 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to one Li1+, one Ni3+, and two Sb+4.50+ atoms. In the second O2- site, O2- is bonded to two Li1+ and two Sb+4.50+ atoms to form distorted OLi2Sb2 trigonal pyramids that share corners with six OLiNiSb2 trigonal pyramids and an edgeedge with one OLi2Sb2 trigonal pyramid. In the third O2- site, O2- is bonded to two Li1+ and two Sb+4.50+ atoms to form distorted OLi2Sb2 trigonal pyramids that share corners with four OLiNiSb2 trigonal pyramids and edges with two OLi2Sb2 trigonal pyramids. In the fourth O2- site, O2- is bonded to one Li1+, one Ni3+, and two Sb+4.50+ atoms to form a mixture of distorted edge and corner-sharing OLiNiSb2 trigonal pyramids. In the fifth O2- site, O2- is bonded to two Li1+ and two Sb+4.50+ atoms to form a mixture of distorted edge and corner-sharing OLi2Sb2 trigonal pyramids. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two Sb+4.50+ atoms. In the seventh O2- site, O2- is bonded in a distorted see-saw-like geometry to one Li1+, one Ni3+, and two Sb+4.50+ atoms. In the eighth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Li1+, one Ni3+, and two Sb+4.50+ atoms. In the ninth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Li1+, one Ni3+, and two Sb+4.50+ atoms. In the tenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Sb+4.50+ atoms. In the eleventh O2- site, O2- is bonded in a distorted see-saw-like geometry to one Li1+, one Ni3+, and two Sb+4.50+ atoms. In the twelfth O2- site, O2- is bonded to two Li1+ and two Sb+4.50+ atoms to form distorted OLi2Sb2 trigonal pyramids that share corners with six OLi2Sb2 trigonal pyramids and an edgeedge with one OLiNiSb2 trigonal pyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl(SbO3)2 by Materials Project

Tl(SbO3)2 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Tl is bonded in a hexagonal planar geometry to six O atoms. There are four shorter (2.56 Å) and two longer (2.61 Å) Tl–O bond lengths. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded to six O atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 42–47°. There are two shorter (1.97 Å) and four longer (2.03 Å) Sb–O bond lengths. In the second Sb site, Sb is bonded to six O atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 46–47°. All Sb–O bond lengths are 2.00 Å. There are three inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to two equivalent Tl and two equivalent Sb atoms. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to one Tl and two Sb atoms. In the third O site, O is bonded in a bent 150 degrees geometry to two equivalent Sb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Na(SbO3)3 by Materials Project

K2Na(SbO3)3 crystallizes in the orthorhombic Pnn2 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.68–2.89 Å. In the second K1+ site, K1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.67–2.91 Å. Na1+ is bonded in a hexagonal planar geometry to six O2- atoms. There are three shorter (2.52 Å) and three longer (2.59 Å) Na–O bond lengths. There are four inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing SbO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Sb–O bond distances ranging from 2.00–2.04 Å. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Sb–O bond distances ranging from 2.00–2.04 Å. In the third Sb5+ site, Sb5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Sb–O bond distances ranging from 2.00–2.04 Å. In the fourth Sb5+ site, Sb5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Sb–O bond distances ranging from 1.99–2.04 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to one K1+, one Na1+, and two Sb5+ atoms to form a mixture of distorted edge and corner-sharing OKNaSb2 tetrahedra. In the second O2- site, O2- is bonded to one K1+, one Na1+, and two Sb5+ atoms to form a mixture of distorted edge and corner-sharing OKNaSb2 tetrahedra. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+ and two equivalent Sb5+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+ and two equivalent Sb5+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ and two equivalent Sb5+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ and two Sb5+ atoms. In the seventh O2- site, O2- is bonded to one K1+, one Na1+, and two Sb5+ atoms to form a mixture of distorted edge and corner-sharing OKNaSb2 trigonal pyramids. In the eighth O2- site, O2- is bonded to one K1+, one Na1+, and two Sb5+ atoms to form a mixture of distorted edge and corner-sharing OKNaSb2 tetrahedra. In the ninth O2- site, O2- is bonded to one K1+, one Na1+, and two Sb5+ atoms to form a mixture of distorted edge and corner-sharing OKNaSb2 trigonal pyramids. In the tenth O2- site, O2- is bonded to one K1+, one Na1+, and two Sb5+ atoms to form a mixture of distorted edge and corner-sharing OKNaSb2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr(SbO3)2 by Materials Project

Cr(SbO3)2 is zeta iron carbide-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Cr6+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with twelve equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are two shorter (2.13 Å) and four longer (2.33 Å) Cr–O bond lengths. Sb3+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six equivalent CrO6 octahedra and edges with three equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of Sb–O bond distances ranging from 2.01–2.04 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cr6+ and two equivalent Sb3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cr6+ and two equivalent Sb3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SbO3 by Materials Project

SbO3 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Sb is bonded to six equivalent O atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedral tilt angles are 45°. All Sb–O bond lengths are 2.00 Å. O is bonded in a bent 150 degrees geometry to two equivalent Sb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn(SbO3)2 by Materials Project

ZnSb2O6 is Hydrophilite-derived structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with eight equivalent SbO6 octahedra and edges with two equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are two shorter (2.09 Å) and four longer (2.11 Å) Zn–O bond lengths. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with four equivalent ZnO6 octahedra, corners with four equivalent SbO6 octahedra, an edgeedge with one ZnO6 octahedra, and an edgeedge with one SbO6 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. There are two shorter (2.01 Å) and four longer (2.03 Å) Sb–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Zn2+ and two equivalent Sb5+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zn2+ and two equivalent Sb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg(SbO3)2 by Materials Project

MgSb2O6 is Hydrophilite-derived structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with eight equivalent SbO6 octahedra and edges with two equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are two shorter (2.07 Å) and four longer (2.08 Å) Mg–O bond lengths. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with four equivalent MgO6 octahedra, corners with four equivalent SbO6 octahedra, an edgeedge with one MgO6 octahedra, and an edgeedge with one SbO6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are two shorter (2.01 Å) and four longer (2.02 Å) Sb–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two equivalent Sb5+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two equivalent Sb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ni(SbO3)2 by Materials Project

NiSb2O6 is Hydrophilite-derived structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with eight equivalent SbO6 octahedra and edges with two equivalent SbO6 octahedra. The corner-sharing octahedral tilt angles are 51°. All Ni–O bond lengths are 2.07 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with four equivalent NiO6 octahedra, corners with four equivalent SbO6 octahedra, an edgeedge with one NiO6 octahedra, and an edgeedge with one SbO6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are two shorter (2.00 Å) and four longer (2.02 Å) Sb–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Ni2+ and two equivalent Sb5+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ni2+ and two equivalent Sb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu(SbO3)2 by Materials Project

CuSb2O6 is Hydrophilite-derived structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with eight equivalent SbO6 octahedra and edges with two equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are two shorter (2.07 Å) and four longer (2.08 Å) Cu–O bond lengths. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with four equivalent CuO6 octahedra, corners with four equivalent SbO6 octahedra, an edgeedge with one CuO6 octahedra, and an edgeedge with one SbO6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are two shorter (2.01 Å) and four longer (2.03 Å) Sb–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Cu2+ and two equivalent Sb5+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu2+ and two equivalent Sb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr(SbO3)2 by Materials Project

SrSb2O6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Sr2+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–2.85 Å. There are four inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 47–51°. There are a spread of Sb–O bond distances ranging from 1.98–2.02 Å. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 45–51°. There are four shorter (2.00 Å) and two longer (2.03 Å) Sb–O bond lengths. In the third Sb5+ site, Sb5+ is bonded to six O2- 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 1.98–2.02 Å. In the fourth Sb5+ site, Sb5+ is bonded to six O2- atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 45–51°. There are a spread of Sb–O bond distances ranging from 1.99–2.02 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+ and two Sb5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two Sb5+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two Sb5+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two Sb5+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two Sb5+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Sb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn(SbO3)2 by Materials Project

MnSb2O6 is Hydrophilite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with eight SbO6 octahedra, an edgeedge with one MnO6 octahedra, and an edgeedge with one SbO6 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. There are a spread of Mn–O bond distances ranging from 2.05–2.18 Å. There are three inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with three equivalent SbO6 octahedra, corners with five equivalent MnO6 octahedra, and edges with two SbO6 octahedra. The corner-sharing octahedra tilt angles range from 46–52°. There are a spread of Sb–O bond distances ranging from 1.93–2.14 Å. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with six equivalent MnO6 octahedra, and edges with two equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 48–55°. There are four shorter (2.02 Å) and two longer (2.06 Å) Sb–O bond lengths. In the third Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with eight SbO6 octahedra and edges with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of Sb–O bond distances ranging from 2.00–2.14 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mn2+ and two Sb5+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mn2+ and two Sb5+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mn2+ and one Sb5+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Mn2+ and two Sb5+ atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to three Sb5+ atoms.

36 MATERIALS SCIENCE↗