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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ca(SbO2)2 by Materials Project

CaSb2O4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.42–2.44 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sb–O bond distances ranging from 2.00–2.73 Å. In the second Sb3+ site, Sb3+ is bonded to five O2- atoms to form distorted edge-sharing SbO5 square pyramids. There are a spread of Sb–O bond distances ranging from 2.21–2.26 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Ca2+ and two equivalent Sb3+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Sb3+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and three equivalent Sb3+ atoms. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Ca2+ and two equivalent Sb3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(SbO2)2 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(SbO2)2 by Materials Project

CaSb2O4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are eight inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.58 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share a cornercorner with one CaO4 tetrahedra, a cornercorner with one SbO4 tetrahedra, and an edgeedge with one SbO5 square pyramid. There are a spread of Ca–O bond distances ranging from 2.41–2.95 Å. In the third Ca2+ site, Ca2+ is bonded to four O2- atoms to form CaO4 tetrahedra that share corners with three CaO6 octahedra and corners with three equivalent SbO5 square pyramids. The corner-sharing octahedra tilt angles range from 63–68°. There are a spread of Ca–O bond distances ranging from 2.33–2.45 Å. In the fourth Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share a cornercorner with one SbO4 tetrahedra, corners with two equivalent CaO4 tetrahedra, an edgeedge with one CaO6 octahedra, and an edgeedge with one SbO5 square pyramid. There are a spread of Ca–O bond distances ranging from 2.28–2.70 Å. In the fifth Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with two equivalent SbO4 tetrahedra, edges with two CaO6 octahedra, and edges with four equivalent SbO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.32–2.79 Å. In the sixth Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share corners with three equivalent SbO4 tetrahedra, edges with two CaO6 octahedra, and edges with two equivalent SbO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.21–2.55 Å. In the seventh Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with two equivalent SbO4 tetrahedra and an edgeedge with one CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.32–2.55 Å. In the eighth Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share edges with two CaO6 octahedra and edges with two equivalent SbO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.28–2.45 Å. There are twelve inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sb–O bond distances ranging from 2.06–2.77 Å. In the second Sb3+ site, Sb3+ is bonded to five O2- atoms to form SbO5 square pyramids that share corners with three equivalent CaO4 tetrahedra and edges with two CaO6 octahedra. There are a spread of Sb–O bond distances ranging from 2.00–2.38 Å. In the third Sb3+ site, Sb3+ is bonded to four O2- atoms to form distorted SbO4 tetrahedra that share corners with four equivalent SbO6 octahedra and corners with six CaO6 octahedra. The corner-sharing octahedra tilt angles range from 29–72°. There are a spread of Sb–O bond distances ranging from 1.98–2.39 Å. In the fourth Sb3+ site, Sb3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sb–O bond distances ranging from 2.09–2.84 Å. In the fifth Sb3+ site, Sb3+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are one shorter (1.98 Å) and two longer (2.03 Å) Sb–O bond lengths. In the sixth Sb3+ site, Sb3+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are one shorter (2.01 Å) and two longer (2.06 Å) Sb–O bond lengths. In the seventh Sb3+ site, Sb3+ is bonded to six O2- atoms to form distorted SbO6 octahedra that share corners with two equivalent SbO4 tetrahedra, edges with two equivalent SbO6 octahedra, and edges with four CaO6 octahedra. There are a spread of Sb–O bond distances ranging from 2.05–2.65 Å. In the eighth Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.01–2.81 Å. In the ninth Sb3+ site, Sb3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sb–O bond distances ranging from 2.04–2.78 Å. In the tenth Sb3+ site, Sb3+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are two shorter (2.02 Å) and one longer (2.05 Å) Sb–O bond lengths. In the eleventh Sb3+ site, Sb3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sb–O bond distances ranging from 1.95–2.71 Å. In the twelfth Sb3+ site, Sb3+ is bonded to four O2- atoms to form distorted SbO4 tetrahedra that share corners with three CaO6 octahedra. The corner-sharing octahedra tilt angles range from 55–68°. There are a spread of Sb–O bond distances ranging from 2.03–2.51 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded to two Ca2+ and two Sb3+ atoms to form a mixture of distorted edge and corner-sharing OCa2Sb2 tetrahedra. In the second O2- site, O2- is bonded to two Ca2+ and two equivalent Sb3+ atoms to form a mixture of distorted edge and corner-sharing OCa2Sb2 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+ and three Sb3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+ and three Sb3+ atoms. In the fifth O2- site, O2- is bonded to two Ca2+ and two Sb3+ atoms to form a mixture of distorted edge and corner-sharing OCa2Sb2 tetrahedra. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+ and three Sb3+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and three Sb3+ atoms. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+ and three Sb3+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and three Sb3+ atoms. In the tenth O2- site, O2- is bonded to two Ca2+ and two Sb3+ atoms to form a mixture of distorted edge and corner-sharing OCa2Sb2 tetrahedra. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+ and three Sb3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Ca2+ and two Sb3+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+ and three Sb3+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ca2+ and two equivalent Sb3+ atoms. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and three Sb3+ atoms. In the sixteenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Ca2+ and two equivalent Sb3+ atoms. In the seventeenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ca2+ and two Sb3+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Ca2+ and two Sb3+ atoms. In the nineteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ca2+ and two equivalent Sb3+ atoms. In the twentieth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+ and three Sb3+ atoms. In the twenty-first O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Ca2+ and two equivalent Sb3+ atoms. In the twenty-second O2- site, O2- is bonded in a 1-coordinate geometry to four Sb3+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+ and three Sb3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+ and three Sb3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(SbO2)2 by Materials Project

CaSb2O4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to five O2- atoms to form distorted CaO5 trigonal bipyramids that share corners with three CaO6 octahedra and a cornercorner with one SbO5 square pyramid. The corner-sharing octahedra tilt angles range from 49–74°. There are a spread of Ca–O bond distances ranging from 2.35–2.76 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.74 Å. In the third Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share corners with two equivalent CaO5 trigonal bipyramids and edges with two equivalent SbO5 square pyramids. There are a spread of Ca–O bond distances ranging from 2.33–2.47 Å. In the fourth Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted edge-sharing CaO6 pentagonal pyramids. There are a spread of Ca–O bond distances ranging from 2.33–2.47 Å. In the fifth Ca2+ site, Ca2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Ca–O bond distances ranging from 2.23–2.26 Å. In the sixth Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share a cornercorner with one CaO5 trigonal bipyramid and an edgeedge with one CaO6 pentagonal pyramid. There are a spread of Ca–O bond distances ranging from 2.34–2.51 Å. There are twelve inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.03–2.40 Å. In the second Sb3+ site, Sb3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 1.95–2.06 Å. In the third Sb3+ site, Sb3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 1.98–2.68 Å. In the fourth Sb3+ site, Sb3+ is bonded to five O2- atoms to form distorted SbO5 square pyramids that share a cornercorner with one CaO5 trigonal bipyramid and edges with two equivalent CaO6 octahedra. There are a spread of Sb–O bond distances ranging from 1.97–2.54 Å. In the fifth Sb3+ site, Sb3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 1.93–2.03 Å. In the sixth Sb3+ site, Sb3+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 1.98–2.06 Å. In the seventh Sb3+ site, Sb3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 1.92–2.03 Å. In the eighth Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are one shorter (2.02 Å) and two longer (2.07 Å) Sb–O bond lengths. In the ninth Sb3+ site, Sb3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 1.98–2.07 Å. In the tenth Sb3+ site, Sb3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 1.99–2.26 Å. In the eleventh Sb3+ site, Sb3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is one shorter (1.93 Å) and two longer (2.03 Å) Sb–O bond length. In the twelfth Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 1.95–2.14 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one Sb3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two Sb3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two Ca2+ and two Sb3+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two Sb3+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Ca2+ and one Sb3+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two Sb3+ atoms. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two Sb3+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Sb3+ atoms. In the ninth O2- site, O2- is bonded in a distorted T-shaped geometry to two Ca2+ and one Sb3+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ca2+ and two Sb3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two Sb3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two Sb3+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and one Sb3+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two Sb3+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one Sb3+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two Ca2+ and two Sb3+ atoms. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and one Sb3+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two Sb3+ atoms. In the nineteenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Ca2+ and two Sb3+ atoms. In the twentieth O2- site, O2- is bonded in a distorted T-shaped geometry to two Ca2+ and one Sb3+ atom. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and two Sb3+ atoms. In the twenty-second O2- site, O2- is bonded in a trigonal planar geometry to one Ca2+ and two Sb3+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two Sb3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ca2+ and two Sb3+ atoms.

36 MATERIALS SCIENCE↗