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DOE OSTI2020

Materials Data on Mg2SnO4 by Materials Project

Mg2SnO4 is Spinel-like structured and crystallizes in the orthorhombic Imma 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 tetrahedra that share corners with six equivalent MgO6 octahedra and corners with six equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–60°. There are two shorter (2.02 Å) and two longer (2.04 Å) Mg–O bond lengths. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent MgO4 tetrahedra, edges with two equivalent MgO6 octahedra, and edges with four equivalent SnO6 octahedra. There are four shorter (2.12 Å) and two longer (2.14 Å) Mg–O bond lengths. Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six equivalent MgO4 tetrahedra, edges with two equivalent SnO6 octahedra, and edges with four equivalent MgO6 octahedra. There are two shorter (2.06 Å) and four longer (2.13 Å) Sn–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mg2+ and two equivalent Sn4+ atoms. In the second O2- site, O2- is bonded to three Mg2+ and one Sn4+ atom to form a mixture of distorted edge and corner-sharing OMg3Sn trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg2SnO4 by Materials Project

Mg2SnO4 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Mg2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Mg–O bond distances ranging from 2.04–2.75 Å. Sn4+ is bonded to six O2- atoms to form edge-sharing SnO6 octahedra. There are two shorter (2.08 Å) and four longer (2.09 Å) Sn–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Mg2+ and one Sn4+ atom to form a mixture of distorted edge and corner-sharing OMg4Sn trigonal bipyramids. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Mg2+ and two equivalent Sn4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgSnO3 by Materials Project

MgSnO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. 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 2.06–2.14 Å. Sn4+ is bonded to six O2- atoms to form corner-sharing SnO6 octahedra. The corner-sharing octahedra tilt angles range from 46–48°. There are a spread of Sn–O bond distances ranging from 2.07–2.14 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Mg2+ and two equivalent Sn4+ atoms to form distorted corner-sharing OMg2Sn2 trigonal pyramids. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+ and two equivalent Sn4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg2SnO4 by Materials Project

Mg2SnO4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Mg2+ is bonded to six equivalent O2- atoms to form MgO6 octahedra that share corners with six equivalent SnO4 tetrahedra and edges with six equivalent MgO6 octahedra. All Mg–O bond lengths are 2.10 Å. Sn4+ is bonded to four equivalent O2- atoms to form SnO4 tetrahedra that share corners with twelve equivalent MgO6 octahedra. The corner-sharing octahedral tilt angles are 57°. All Sn–O bond lengths are 2.00 Å. O2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Mg2+ and one Sn4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgSnO2 by Materials Project

MgSnO2 is Chalcostibite-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to five O2- atoms to form distorted MgO5 trigonal bipyramids that share corners with four equivalent MgO4 tetrahedra and edges with two equivalent MgO5 trigonal bipyramids. There are a spread of Mg–O bond distances ranging from 2.00–2.28 Å. In the second Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with two equivalent MgO4 tetrahedra and corners with four equivalent MgO5 trigonal bipyramids. There are a spread of Mg–O bond distances ranging from 1.97–2.03 Å. There are two inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Sn–O bond distances ranging from 2.09–2.17 Å. In the second Sn2+ site, Sn2+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There are a spread of Sn–O bond distances ranging from 2.19–2.28 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two equivalent Sn2+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Mg2+ and two equivalent Sn2+ atoms. In the third O2- site, O2- is bonded to three Mg2+ and one Sn2+ atom to form corner-sharing OMg3Sn tetrahedra. In the fourth O2- site, O2- is bonded in a distorted see-saw-like geometry to three Mg2+ and one Sn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg2Sn3O8 by Materials Project

Mg2Sn3O8 is beta indium sulfide-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Mg2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.09–2.38 Å. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six O2- atoms to form edge-sharing SnO6 octahedra. There are four shorter (2.09 Å) and two longer (2.14 Å) Sn–O bond lengths. In the second Sn4+ site, Sn4+ is bonded to six O2- atoms to form edge-sharing SnO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.05–2.15 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Mg2+ and two equivalent Sn4+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Sn4+ atoms. In the third O2- site, O2- is bonded to two equivalent Mg2+ and two Sn4+ atoms to form a mixture of distorted edge and corner-sharing OMg2Sn2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg3Sn2O7 by Materials Project

Mg3Sn2O7 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 in a 4-coordinate geometry to four O2- atoms. There are a spread of Mg–O bond distances ranging from 2.05–2.15 Å. In the second Mg2+ site, Mg2+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.02–2.75 Å. Sn4+ is bonded to six O2- atoms to form corner-sharing SnO6 octahedra. The corner-sharing octahedra tilt angles range from 46–47°. There are a spread of Sn–O bond distances ranging from 2.06–2.13 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Mg2+ and one Sn4+ atom to form corner-sharing OMg3Sn tetrahedra. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mg2+ and two equivalent Sn4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Mg2+ and two equivalent Sn4+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Mg2+ and two equivalent Sn4+ atoms to form distorted corner-sharing OMg2Sn2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgSnO2 by Materials Project

MgSnO2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four O2- atoms to form distorted MgO4 tetrahedra that share corners with two equivalent MgO4 tetrahedra, a cornercorner with one MgO5 trigonal bipyramid, and corners with two equivalent MgO4 trigonal pyramids. There are a spread of Mg–O bond distances ranging from 1.96–2.26 Å. In the second Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with two equivalent MgO4 tetrahedra, corners with two equivalent MgO5 trigonal bipyramids, and a cornercorner with one MgO4 trigonal pyramid. There are a spread of Mg–O bond distances ranging from 1.94–2.05 Å. In the third Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 trigonal pyramids that share corners with three MgO4 tetrahedra, corners with two equivalent MgO5 trigonal bipyramids, and corners with two equivalent MgO4 trigonal pyramids. There are a spread of Mg–O bond distances ranging from 1.98–2.04 Å. In the fourth Mg2+ site, Mg2+ is bonded to five O2- atoms to form distorted MgO5 trigonal bipyramids that share corners with three MgO4 tetrahedra, corners with two equivalent MgO5 trigonal bipyramids, and corners with two equivalent MgO4 trigonal pyramids. There are a spread of Mg–O bond distances ranging from 1.96–2.61 Å. There are four inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Sn–O bond distances ranging from 2.08–2.38 Å. In the second Sn2+ site, Sn2+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Sn–O bond distances ranging from 2.14–2.28 Å. In the third Sn2+ site, Sn2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Sn–O bond distances ranging from 2.15–2.65 Å. In the fourth Sn2+ site, Sn2+ is bonded in a water-like geometry to two equivalent O2- atoms. Both Sn–O bond lengths are 2.09 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mg2+ and two equivalent Sn2+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mg2+ and two Sn2+ atoms. In the third O2- site, O2- is bonded to three Mg2+ and one Sn2+ atom to form distorted OMg3Sn trigonal pyramids that share a cornercorner with one OMg2Sn2 tetrahedra and corners with two equivalent OMg3Sn trigonal pyramids. In the fourth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Mg2+ and three Sn2+ atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to three Mg2+ atoms. In the sixth O2- site, O2- is bonded to two Mg2+ and two equivalent Sn2+ atoms to form OMg2Sn2 tetrahedra that share corners with two equivalent OMg2Sn2 tetrahedra and a cornercorner with one OMg3Sn trigonal pyramid. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to three Mg2+ atoms. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mg2+ and two equivalent Sn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg(SnO2)2 by Materials Project

Mg(SnO2)2 is Ilmenite-like structured and 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 to four O2- atoms to form MgO4 tetrahedra that share corners with three MgO6 octahedra and corners with six SnO6 octahedra. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Mg–O bond distances ranging from 2.03–2.74 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent MgO4 tetrahedra and edges with five SnO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.08–2.22 Å. In the third Mg2+ site, Mg2+ is bonded in a distorted trigonal non-coplanar geometry to four O2- atoms. There are a spread of Mg–O bond distances ranging from 1.99–2.80 Å. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with three SnO4 tetrahedra, an edgeedge with one MgO6 octahedra, and edges with five SnO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.04–2.30 Å. In the fifth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six SnO4 tetrahedra, edges with two MgO6 octahedra, and edges with four equivalent SnO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.08–2.24 Å. In the sixth Mg2+ site, Mg2+ is bonded to six O2- atoms to form distorted MgO6 octahedra that share corners with six SnO4 tetrahedra, edges with two MgO6 octahedra, and edges with four SnO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.26–2.32 Å. In the seventh Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share a cornercorner with one MgO4 tetrahedra, corners with three SnO4 tetrahedra, an edgeedge with one MgO6 octahedra, and edges with four equivalent SnO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.11–2.35 Å. In the eighth Mg2+ site, Mg2+ is bonded to six O2- atoms to form distorted MgO6 octahedra that share corners with six SnO4 tetrahedra, edges with two MgO6 octahedra, and edges with four SnO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.22–2.32 Å. There are twelve inequivalent Sn3+ sites. In the first Sn3+ site, Sn3+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent MgO4 tetrahedra, edges with two equivalent MgO6 octahedra, and edges with three SnO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.06–2.20 Å. In the second Sn3+ site, Sn3+ is bonded to six O2- atoms to form distorted SnO6 octahedra that share edges with two MgO6 octahedra and edges with four SnO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.32–2.70 Å. In the third Sn3+ site, Sn3+ is bonded to four O2- atoms to form SnO4 tetrahedra that share corners with six MgO6 octahedra and corners with six SnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–69°. There are a spread of Sn–O bond distances ranging from 2.19–2.71 Å. In the fourth Sn3+ site, Sn3+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with three SnO4 tetrahedra, edges with three MgO6 octahedra, and edges with three SnO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.06–2.21 Å. In the fifth Sn3+ site, Sn3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Sn–O bond distances ranging from 2.11–2.79 Å. In the sixth Sn3+ site, Sn3+ is bonded to four O2- atoms to form SnO4 tetrahedra that share corners with six MgO6 octahedra and corners with six SnO6 octahedra. The corner-sharing octahedra tilt angles range from 58–66°. There are a spread of Sn–O bond distances ranging from 2.21–2.67 Å. In the seventh Sn3+ site, Sn3+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six SnO4 tetrahedra, edges with two equivalent SnO6 octahedra, and edges with four MgO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.08–2.16 Å. In the eighth Sn3+ site, Sn3+ is bonded to four O2- atoms to form SnO4 tetrahedra that share corners with six MgO6 octahedra and corners with six SnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–70°. There are a spread of Sn–O bond distances ranging from 2.20–2.59 Å. In the ninth Sn3+ site, Sn3+ is bonded to six O2- atoms to form SnO6 octahedra that share a cornercorner with one MgO4 tetrahedra, corners with three SnO4 tetrahedra, edges with two equivalent SnO6 octahedra, and edges with three MgO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.08–2.16 Å. In the tenth Sn3+ site, Sn3+ is bonded to four O2- atoms to form SnO4 tetrahedra that share corners with six MgO6 octahedra and corners with six SnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–71°. There are a spread of Sn–O bond distances ranging from 2.20–2.55 Å. In the eleventh Sn3+ site, Sn3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sn–O bond distances ranging from 2.32–2.73 Å. In the twelfth Sn3+ site, Sn3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are two shorter (2.12 Å) and one longer (2.19 Å) Sn–O bond lengths. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded to two Mg2+ and two Sn3+ atoms to form a mixture of distorted corner and edge-sharing OMg2Sn2 trigonal pyramids. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Mg2+ and two equivalent Sn3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Mg2+ and three Sn3+ atoms. In the fourth O2- site, O2- is bonded to four Sn3+ atoms to form distorted corner-sharing OSn4 trigonal pyramids. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mg2+ and two Sn3+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Mg2+ and three Sn3+ atoms. In the seventh O2- site, O2- is bonded to one Mg2+ and three Sn3+ atoms to form distorted corner-sharing OMgSn3 tetrahedra. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+ and two equivalent Sn3+ atoms. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Sn3+ atoms. In the tenth O2- site, O2- is bonded to two Mg2+ and two Sn3+ atoms to form a mixture of corner and edge-sharing OMg2Sn2 tetrahedra. In the eleventh O2- site, O2- is bonded to one Mg2+ and three Sn3+ atoms to form OMgSn3 tetrahedra that share corners with eight OMgSn3 tetrahedra and edges with two equivalent OMg2Sn2 tetrahedra. In the twelfth O2- site, O2- is bonded to two Mg2+ and two Sn3+ atoms to form a mixture of corner and edge-sharing OMg2Sn2 tetrahedra. In the thirteenth O2- site, O2- is bonded to one Mg2+ and three Sn3+ atoms to form a mixture of distorted corner and edge-sharing OMgSn3 tetrahedra. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+ and three Sn3+ atoms. In the fifteenth O2- site, O2- is bonded to one Mg2+ and three Sn3+ atoms to form OMgSn3 tetrahedra that share corners with twelve OMgSn3 tetrahedra and edges with three OMg2Sn2 tetrahedra. In the sixteenth O2- site, O2- is bonded to one Mg2+ and three Sn3+ atoms to form a mixture of corner and edge-sharing OMgSn3 tetrahedra. In the seventeenth O2- site, O2- is bonded to two Mg2+ and two Sn3+ atoms to form a mixture of corner and edge-sharing OMg2Sn2 tetrahedra. In the eighteenth O2- site, O2- is bonded to two Mg2+ and two Sn3+ atoms to form a mixture of corner and edge-sharing OMg2Sn2 tetrahedra. In the nineteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two equivalent Sn3+ atoms. In the twentieth O2- site, O2- is bonded to one Mg2+ and three Sn3+ atoms to form a mixture of distorted corner and edge-sharing OMgSn3 tetrahedra. In the twenty-first O2- site, O2- is bonded to one Mg2+ and three Sn3+ atoms to form OMgSn3 tetrahedra that share corners with eight OMgSn3 tetrahedra and edges with two equivalent OMg2Sn2 tetrahedra. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to four Sn3+ atoms. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to one Mg2+ and three Sn3+ atoms. In the twenty-fourth O2- site, O2- is bonded to one Mg2+ and three Sn3+ atoms to form distorted corner-sharing OMgSn3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg(SnO2)2 by Materials Project

Mg(SnO2)2 is Spinel structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with twelve SnO6 octahedra. The corner-sharing octahedra tilt angles range from 48–61°. There are a spread of Mg–O bond distances ranging from 2.02–2.26 Å. There are four inequivalent Sn3+ sites. In the first Sn3+ site, Sn3+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six equivalent MgO4 tetrahedra and edges with six SnO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.08–2.22 Å. In the second Sn3+ site, Sn3+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six equivalent MgO4 tetrahedra and edges with six SnO6 octahedra. There are four shorter (2.40 Å) and two longer (2.45 Å) Sn–O bond lengths. In the third Sn3+ site, Sn3+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six equivalent MgO4 tetrahedra and edges with six SnO6 octahedra. There are two shorter (2.08 Å) and four longer (2.22 Å) Sn–O bond lengths. In the fourth Sn3+ site, Sn3+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six equivalent MgO4 tetrahedra and edges with six SnO6 octahedra. There are four shorter (2.43 Å) and two longer (2.46 Å) Sn–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Sn3+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Sn3+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Sn3+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Sn3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg(SnO2)2 by Materials Project

Mg(SnO2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg2+ is bonded to five O2- atoms to form distorted MgO5 trigonal bipyramids that share corners with four equivalent SnO6 octahedra and edges with two equivalent MgO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 55–74°. There are a spread of Mg–O bond distances ranging from 2.04–2.16 Å. There are two inequivalent Sn3+ sites. In the first Sn3+ site, Sn3+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with four equivalent MgO5 trigonal bipyramids and edges with four equivalent SnO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.07–2.16 Å. In the second Sn3+ site, Sn3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sn–O bond distances ranging from 2.24–2.78 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a square co-planar geometry to two equivalent Mg2+ and two equivalent Sn3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two equivalent Sn3+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to four Sn3+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Mg2+ and three Sn3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgSnO3 by Materials Project

MgSnO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mg2+ is bonded to twelve equivalent O2- atoms to form MgO12 cuboctahedra that share corners with twelve equivalent MgO12 cuboctahedra, faces with six equivalent MgO12 cuboctahedra, and faces with eight equivalent SnO6 octahedra. All Mg–O bond lengths are 2.85 Å. Sn4+ is bonded to six equivalent O2- atoms to form SnO6 octahedra that share corners with six equivalent SnO6 octahedra and faces with eight equivalent MgO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sn–O bond lengths are 2.01 Å. O2- is bonded in a linear geometry to four equivalent Mg2+ and two equivalent Sn4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgSnO6 by Materials Project

MgSnO6 is alpha Rhenium trioxide-derived structured and crystallizes in the cubic Pn-3m space group. The structure is three-dimensional. Mg is bonded to six equivalent O atoms to form MgO6 octahedra that share corners with six equivalent SnO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Mg–O bond lengths are 2.02 Å. Sn is bonded to six equivalent O atoms to form SnO6 octahedra that share corners with six equivalent MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sn–O bond lengths are 2.07 Å. O is bonded in a linear geometry to one Mg and one Sn atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgSnO3 by Materials Project

MgSnO3 is Ilmenite structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Mg2+ is bonded to six equivalent O2- atoms to form distorted MgO6 octahedra that share corners with nine equivalent SnO6 octahedra, edges with three equivalent MgO6 octahedra, and a faceface with one SnO6 octahedra. The corner-sharing octahedra tilt angles range from 47–62°. There are three shorter (2.08 Å) and three longer (2.22 Å) Mg–O bond lengths. Sn4+ is bonded to six equivalent O2- atoms to form SnO6 octahedra that share corners with nine equivalent MgO6 octahedra, edges with three equivalent SnO6 octahedra, and a faceface with one MgO6 octahedra. The corner-sharing octahedra tilt angles range from 47–62°. There are three shorter (2.06 Å) and three longer (2.16 Å) Sn–O bond lengths. O2- is bonded to two equivalent Mg2+ and two equivalent Sn4+ atoms to form a mixture of distorted edge and corner-sharing OMg2Sn2 trigonal pyramids.

36 MATERIALS SCIENCE↗