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DOE OSTI2020

Materials Data on Mg(SbO2)2 by Materials Project

MgSb2O4 crystallizes in the tetragonal P4_2/mbc space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form edge-sharing MgO6 octahedra. There are four shorter (2.09 Å) and two longer (2.15 Å) Mg–O bond lengths. Sb3+ is bonded in a 3-coordinate geometry to three O2- atoms. There is one shorter (1.96 Å) and two longer (2.03 Å) Sb–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Mg2+ and two equivalent Sb3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Mg2+ and one Sb3+ atom.

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 Mg4Sb2O9 by Materials Project

Mg4Sb2O9 is Ilmenite-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.01–2.42 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form distorted MgO6 octahedra that share corners with six MgO6 octahedra, edges with three SbO6 octahedra, and a faceface with one MgO6 octahedra. The corner-sharing octahedra tilt angles range from 44–64°. There are a spread of Mg–O bond distances ranging from 2.03–2.25 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form distorted MgO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with seven SbO6 octahedra, edges with three MgO6 octahedra, and a faceface with one MgO6 octahedra. The corner-sharing octahedra tilt angles range from 43–64°. There are a spread of Mg–O bond distances ranging from 2.05–2.23 Å. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form distorted MgO6 octahedra that share corners with four equivalent MgO6 octahedra, corners with five SbO6 octahedra, edges with two equivalent MgO6 octahedra, and a faceface with one SbO6 octahedra. The corner-sharing octahedra tilt angles range from 44–63°. There are a spread of Mg–O bond distances ranging from 2.04–2.22 Å. There are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with four MgO6 octahedra, an edgeedge with one MgO6 octahedra, and edges with two equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 46–63°. 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 eight MgO6 octahedra, an edgeedge with one SbO6 octahedra, edges with two equivalent MgO6 octahedra, and a faceface with one MgO6 octahedra. The corner-sharing octahedra tilt angles range from 43–60°. There are a spread of Sb–O bond distances ranging from 1.97–2.15 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to three Mg2+ and one Sb5+ atom. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to three Mg2+ and one Sb5+ atom. In the third O2- site, O2- is bonded to three Mg2+ and one Sb5+ atom to form a mixture of distorted edge and corner-sharing OMg3Sb trigonal pyramids. In the fourth O2- site, O2- is bonded to two equivalent Mg2+ and two equivalent Sb5+ atoms to form distorted OMg2Sb2 trigonal pyramids that share corners with eight OMg3Sb trigonal pyramids and edges with three OMg2Sb2 trigonal pyramids. In the fifth O2- site, O2- is bonded to three Mg2+ and one Sb5+ atom to form distorted OMg3Sb trigonal pyramids that share corners with seven OMg3Sb trigonal pyramids and an edgeedge with one OMg2Sb2 trigonal pyramid. In the sixth O2- site, O2- is bonded in a distorted see-saw-like geometry to three Mg2+ and one Sb5+ atom. In the seventh O2- site, O2- is bonded to two Mg2+ and two equivalent Sb5+ atoms to form a mixture of distorted edge and corner-sharing OMg2Sb2 trigonal pyramids. In the eighth O2- site, O2- is bonded to two Mg2+ and two equivalent Sb5+ atoms to form a mixture of distorted edge and corner-sharing OMg2Sb2 trigonal pyramids. In the ninth O2- site, O2- is bonded in a distorted see-saw-like geometry to three Mg2+ and one Sb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgSbO3 by Materials Project

MgSbO3 is Orthorhombic Perovskite structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to four O atoms to form distorted MgO4 tetrahedra that share corners with eight SbO6 octahedra and corners with two equivalent MgO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 64–81°. There are a spread of Mg–O bond distances ranging from 2.05–2.11 Å. In the second Mg site, Mg is bonded to four O atoms to form distorted MgO4 trigonal pyramids that share corners with eight SbO6 octahedra and corners with two equivalent MgO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–83°. There are a spread of Mg–O bond distances ranging from 2.02–2.22 Å. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded to six O atoms to form SbO6 octahedra that share corners with six SbO6 octahedra, corners with four equivalent MgO4 tetrahedra, and corners with four equivalent MgO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 46–54°. There are a spread of Sb–O bond distances ranging from 2.23–2.32 Å. In the second Sb site, Sb is bonded to six O atoms to form SbO6 octahedra that share corners with six SbO6 octahedra, corners with four equivalent MgO4 tetrahedra, and corners with four equivalent MgO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 46–50°. There are a spread of Sb–O bond distances ranging from 1.99–2.19 Å. There are four inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one Mg and two Sb atoms. In the second O site, O is bonded in a distorted trigonal planar geometry to one Mg and two Sb atoms. In the third O site, O is bonded to two Mg and two equivalent Sb atoms to form distorted corner-sharing OMg2Sb2 tetrahedra. In the fourth O site, O is bonded to two Mg and two equivalent Sb atoms to form distorted corner-sharing OMg2Sb2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg3Sb2O7 by Materials Project

Mg3Sb2O7 is Hausmannite-derived structured and crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 trigonal pyramids that share corners with eight equivalent SbO6 octahedra and corners with two equivalent MgO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 66–82°. There are a spread of Mg–O bond distances ranging from 2.04–2.06 Å. In the second Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.04–2.73 Å. Sb4+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with five equivalent SbO6 octahedra and corners with four equivalent MgO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 44–63°. There are a spread of Sb–O bond distances ranging from 2.06–2.32 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Mg2+ and one Sb4+ atom to form distorted OMg3Sb tetrahedra that share corners with seven OMg3Sb tetrahedra and edges with two equivalent OMg2Sb2 tetrahedra. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mg2+ and two equivalent Sb4+ atoms. In the third O2- site, O2- is bonded to two Mg2+ and two equivalent Sb4+ atoms to form distorted OMg2Sb2 tetrahedra that share corners with four OMg2Sb2 tetrahedra and edges with two equivalent OMg3Sb tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Mg2+ and two equivalent Sb4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgSbO3 by Materials Project

MgSbO3 is Orthorhombic Perovskite structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mg is bonded to four O atoms to form distorted MgO4 trigonal pyramids that share corners with eight SbO6 octahedra and corners with two equivalent MgO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 54–88°. There are a spread of Mg–O bond distances ranging from 2.03–2.14 Å. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded to six O atoms to form SbO6 octahedra that share corners with six equivalent SbO6 octahedra and corners with eight equivalent MgO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 46–52°. There are a spread of Sb–O bond distances ranging from 2.00–2.08 Å. In the second Sb site, Sb is bonded to six O atoms to form SbO6 octahedra that share corners with six equivalent SbO6 octahedra and corners with eight equivalent MgO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 46–52°. There are a spread of Sb–O bond distances ranging from 2.23–2.39 Å. There are three inequivalent O sites. In the first O site, O is bonded to two equivalent Mg and two Sb atoms to form distorted corner-sharing OMg2Sb2 tetrahedra. In the second O site, O is bonded in a distorted trigonal planar geometry to one Mg and two Sb atoms. In the third O site, O is bonded in a distorted trigonal planar geometry to one Mg and two Sb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg2Sb3O8 by Materials Project

Mg2Sb3O8 is beta indium sulfide-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Mg is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mg–O bond distances ranging from 2.12–2.46 Å. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded to six O atoms to form edge-sharing SbO6 octahedra. There are four shorter (2.29 Å) and two longer (2.37 Å) Sb–O bond lengths. In the second Sb site, Sb is bonded to six O atoms to form edge-sharing SbO6 octahedra. There are a spread of Sb–O bond distances ranging from 2.05–2.16 Å. There are three inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one Mg and two equivalent Sb atoms. In the second O site, O is bonded in a rectangular see-saw-like geometry to one Mg and three Sb atoms. In the third O site, O is bonded to two equivalent Mg and two Sb atoms to form a mixture of distorted corner and edge-sharing OMg2Sb2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgSb2O5 by Materials Project

MgSb2O5 is Antimony trioxide-derived structured and crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one MgSb2O5 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.00–2.72 Å. In the second Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.00–2.61 Å. There are four inequivalent Sb4+ sites. In the first Sb4+ site, Sb4+ 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 1.97–2.43 Å. In the second Sb4+ site, Sb4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 1.97–2.40 Å. In the third Sb4+ site, Sb4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sb–O bond distances ranging from 1.86–2.30 Å. In the fourth Sb4+ site, Sb4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sb–O bond distances ranging from 1.87–2.31 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Mg2+ and two Sb4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Mg2+ and two Sb4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mg2+ and two equivalent Sb4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mg2+ and two equivalent Sb4+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sb4+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sb4+ atoms. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Mg2+ and one Sb4+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mg2+ and one Sb4+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mg2+ and one Sb4+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mg2+ and one Sb4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg(SbO2)2 by Materials Project

MgSb2O4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are eight inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mg–O bond distances ranging from 2.11–2.49 Å. In the second Mg2+ site, Mg2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mg–O bond distances ranging from 2.05–2.30 Å. In the third Mg2+ site, Mg2+ is bonded to four O2- atoms to form corner-sharing MgO4 trigonal pyramids. The corner-sharing octahedral tilt angles are 42°. There are a spread of Mg–O bond distances ranging from 1.97–2.21 Å. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form distorted MgO6 octahedra that share a cornercorner with one SbO4 tetrahedra, corners with two equivalent MgO4 trigonal pyramids, and an edgeedge with one MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.06–2.57 Å. In the fifth Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 square pyramids that share corners with two equivalent SbO6 octahedra, corners with two equivalent SbO4 tetrahedra, edges with two MgO6 octahedra, and edges with two equivalent SbO6 octahedra. The corner-sharing octahedral tilt angles are 70°. There are a spread of Mg–O bond distances ranging from 2.07–2.22 Å. In the sixth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with three equivalent SbO4 tetrahedra, an edgeedge with one MgO6 octahedra, edges with two equivalent SbO6 octahedra, and an edgeedge with one MgO5 square pyramid. There are a spread of Mg–O bond distances ranging from 2.01–2.22 Å. In the seventh Mg2+ site, Mg2+ is bonded to five O2- atoms to form distorted MgO5 trigonal bipyramids that share corners with two equivalent SbO4 trigonal pyramids, an edgeedge with one MgO6 octahedra, and an edgeedge with one SbO5 square pyramid. There are a spread of Mg–O bond distances ranging from 2.01–2.19 Å. In the eighth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share edges with two equivalent SbO6 octahedra, an edgeedge with one MgO5 square pyramid, and an edgeedge with one MgO5 trigonal bipyramid. There are a spread of Mg–O bond distances ranging from 2.00–2.37 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 2.02–2.82 Å. In the second Sb3+ site, Sb3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are two shorter (1.96 Å) and one longer (2.06 Å) Sb–O bond lengths. In the third Sb3+ site, Sb3+ is bonded to four O2- atoms to form distorted SbO4 tetrahedra that share corners with four MgO6 octahedra, corners with four equivalent SbO6 octahedra, and corners with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 18–66°. There are a spread of Sb–O bond distances ranging from 1.97–2.64 Å. In the fourth 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 2.07–2.81 Å. In the fifth Sb3+ site, Sb3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are two shorter (1.98 Å) and one longer (2.02 Å) Sb–O bond lengths. In the sixth Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 1.98–2.66 Å. In the seventh Sb3+ site, Sb3+ is bonded to six O2- atoms to form distorted SbO6 octahedra that share a cornercorner with one MgO5 square pyramid, corners with two equivalent SbO4 tetrahedra, edges with two MgO6 octahedra, edges with two equivalent SbO6 octahedra, and an edgeedge with one MgO5 square pyramid. 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 three O2- atoms. There are two shorter (2.03 Å) and one longer (2.08 Å) Sb–O bond lengths. In the ninth Sb3+ site, Sb3+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.08–2.34 Å. In the tenth Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 1.96–2.81 Å. In the eleventh Sb3+ site, Sb3+ is bonded to five O2- atoms to form distorted SbO5 square pyramids that share corners with two equivalent SbO4 trigonal pyramids and an edgeedge with one MgO5 trigonal bipyramid. There are a spread of Sb–O bond distances ranging from 2.02–2.56 Å. In the twelfth Sb3+ site, Sb3+ is bonded to four O2- atoms to form SbO4 trigonal pyramids that share corners with two equivalent SbO5 square pyramids and corners with two equivalent MgO5 trigonal bipyramids. There are two shorter (2.01 Å) and two longer (2.15 Å) Sb–O bond lengths. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Mg2+ and two Sb3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two equivalent Sb3+ atoms. In the third O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Sb3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to four Sb3+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one Sb3+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Mg2+ and two Sb3+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mg2+ and three Sb3+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mg2+ and three Sb3+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+ and two equivalent Sb3+ atoms. In the tenth O2- site, O2- is bonded to two Mg2+ and two Sb3+ atoms to form a mixture of distorted edge and corner-sharing OMg2Sb2 tetrahedra. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mg2+ and two equivalent Sb3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mg2+ and two Sb3+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Sb3+ atoms. In the fourteenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Mg2+ and two equivalent Sb3+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Mg2+ and three Sb3+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mg2+ and three Sb3+ atoms. In the seventeenth O2- site, O2- is bonded to two Mg2+ and two Sb3+ atoms to form a mixture of distorted edge and corner-sharing OMg2Sb2 tetrahedra. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Mg2+ and two Sb3+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two equivalent Sb3+ atoms. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb3+ atoms. In the twenty-first O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Mg2+ and two equivalent Sb3+ atoms. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to four Sb3+ atoms. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+ and two Sb3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mg2+ and one Sb3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg(SbO2)2 by Materials Project

MgSb2O4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share a cornercorner with one MgO6 octahedra and corners with two equivalent MgO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 60°. There are a spread of Mg–O bond distances ranging from 1.96–2.14 Å. In the second Mg2+ site, Mg2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mg–O bond distances ranging from 2.02–2.40 Å. In the third Mg2+ site, Mg2+ is bonded to five O2- atoms to form distorted corner-sharing MgO5 trigonal bipyramids. There are a spread of Mg–O bond distances ranging from 1.98–2.49 Å. In the fourth Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.01–2.78 Å. In the fifth Mg2+ site, Mg2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Mg–O bond distances ranging from 1.98–2.01 Å. In the sixth Mg2+ site, Mg2+ is bonded to six O2- atoms to form distorted corner-sharing MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.01–2.58 Å. There are twelve inequivalent Sb3+ sites. In the first 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 1.95–2.07 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 1.96–2.07 Å. In the third 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 1.97–2.04 Å. In the fourth 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 1.94–2.56 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 1.96–2.03 Å. In the sixth Sb3+ site, Sb3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 1.99–2.12 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 1.96–2.02 Å. In the eighth 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 2.05–2.73 Å. 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 1.99–2.02 Å. In the tenth Sb3+ site, Sb3+ is bonded in a 5-coordinate geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 2.00–2.06 Å. In the eleventh Sb3+ site, Sb3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 1.96–2.02 Å. 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 1.95–2.11 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Mg2+ and one Sb3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+ and two Sb3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one Sb3+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mg2+ and one Sb3+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one Sb3+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+ and one Sb3+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Sb3+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+ and two Sb3+ atoms. In the ninth O2- site, O2- is bonded in a distorted T-shaped geometry to two Mg2+ and one Sb3+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mg2+ and two Sb3+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+ and two Sb3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two Sb3+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Mg2+ and two Sb3+ atoms. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+ and two Sb3+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one Sb3+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Mg2+ and two Sb3+ atoms. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to two Mg2+ and two Sb3+ atoms. In the eighteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two Sb3+ atoms. In the nineteenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Mg2+ and two Sb3+ atoms. In the twentieth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Mg2+ and one Sb3+ atom. In the twenty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Sb3+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mg2+ and one Sb3+ atom. In the twenty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two Sb3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two Sb3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg(SbO2)2 by Materials Project

MgSb2O4 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two MgSb2O4 sheets oriented in the (0, 0, 1) direction. Mg2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Mg–O bond distances ranging from 2.18–2.59 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are one shorter (2.01 Å) and two longer (2.07 Å) Sb–O bond lengths. 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 2.18–2.26 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 Mg2+ and two equivalent Sb3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Mg2+ and three Sb3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Mg2+ and one Sb3+ atom. In the fourth O2- site, O2- is bonded in a distorted square co-planar geometry to two equivalent Mg2+ and two equivalent Sb3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg(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 Mg3SbO4 by Materials Project

Mg3SbO4 is Caswellsilverite-like structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six equivalent MgO6 octahedra, edges with four equivalent SbO6 octahedra, and edges with eight equivalent MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Mg–O bond lengths are 2.30 Å. Sb is bonded to six O atoms to form SbO6 octahedra that share corners with six equivalent SbO6 octahedra and edges with twelve equivalent MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sb–O bond lengths are 2.30 Å. There are four inequivalent O sites. In the first O site, O is bonded to four equivalent Mg and two equivalent Sb atoms to form OMg4Sb2 octahedra that share corners with six equivalent OMg4Sb2 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedral tilt angles are 0°. All O–Mg bond lengths are 2.30 Å. In the second O site, O is bonded to six equivalent Mg atoms to form OMg6 octahedra that share corners with six equivalent OMg6 octahedra and edges with twelve OMg4Sb2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third O site, O is bonded to four equivalent Mg and two equivalent Sb atoms to form a mixture of edge and corner-sharing OMg4Sb2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth O site, O is bonded to four equivalent Mg and two equivalent Sb atoms to form a mixture of edge and corner-sharing OMg4Sb2 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗