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DOE OSTI2020

Materials Data on Na4SnO3 by Materials Project

Na4SnO3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to five O2- atoms to form a mixture of distorted edge and corner-sharing NaO5 square pyramids. There are a spread of Na–O bond distances ranging from 2.41–2.77 Å. In the second Na1+ site, Na1+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing NaO5 square pyramids. There are a spread of Na–O bond distances ranging from 2.39–2.62 Å. In the third Na1+ site, Na1+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.27–2.30 Å. In the fourth Na1+ site, Na1+ is bonded in a bent 150 degrees geometry to two equivalent O2- atoms. There are one shorter (2.28 Å) and one longer (2.29 Å) Na–O bond lengths. Sn2+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are one shorter (2.05 Å) and two longer (2.06 Å) Sn–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one Sn2+ atom. In the second O2- site, O2- is bonded to five Na1+ and one Sn2+ atom to form a mixture of distorted edge and corner-sharing ONa5Sn octahedra. The corner-sharing octahedra tilt angles range from 17–26°. In the third O2- site, O2- is bonded to five Na1+ and one Sn2+ atom to form a mixture of edge and corner-sharing ONa5Sn octahedra. The corner-sharing octahedra tilt angles range from 17–26°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2SnO3 by Materials Project

Na2SnO3 is Caswellsilverite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four SnO6 octahedra, edges with four SnO6 octahedra, and edges with eight NaO6 octahedra. The corner-sharing octahedra tilt angles range from 10–15°. There are a spread of Na–O bond distances ranging from 2.31–2.59 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four SnO6 octahedra, edges with four SnO6 octahedra, and edges with eight NaO6 octahedra. The corner-sharing octahedra tilt angles range from 11–13°. There are a spread of Na–O bond distances ranging from 2.36–2.58 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four SnO6 octahedra, edges with four SnO6 octahedra, and edges with eight NaO6 octahedra. The corner-sharing octahedra tilt angles range from 11–13°. There are a spread of Na–O bond distances ranging from 2.34–2.60 Å. In the fourth Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six NaO6 octahedra, edges with six NaO6 octahedra, and edges with six SnO6 octahedra. The corner-sharing octahedra tilt angles range from 13–15°. There are a spread of Na–O bond distances ranging from 2.36–2.41 Å. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six NaO6 octahedra, edges with three equivalent SnO6 octahedra, and edges with nine NaO6 octahedra. The corner-sharing octahedra tilt angles range from 10–12°. There are four shorter (2.13 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 SnO6 octahedra that share corners with six NaO6 octahedra, edges with three equivalent SnO6 octahedra, and edges with nine NaO6 octahedra. The corner-sharing octahedra tilt angles range from 11–12°. There are a spread of Sn–O bond distances ranging from 2.12–2.15 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to four Na1+ and two Sn4+ atoms to form a mixture of edge and corner-sharing ONa4Sn2 octahedra. The corner-sharing octahedra tilt angles range from 1–12°. In the second O2- site, O2- is bonded to four Na1+ and two Sn4+ atoms to form a mixture of edge and corner-sharing ONa4Sn2 octahedra. The corner-sharing octahedra tilt angles range from 1–11°. In the third O2- site, O2- is bonded to four Na1+ and two Sn4+ atoms to form a mixture of edge and corner-sharing ONa4Sn2 octahedra. The corner-sharing octahedra tilt angles range from 1–10°. In the fourth O2- site, O2- is bonded to four Na1+ and two Sn4+ atoms to form a mixture of edge and corner-sharing ONa4Sn2 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. In the fifth O2- site, O2- is bonded to four Na1+ and two Sn4+ atoms to form a mixture of edge and corner-sharing ONa4Sn2 octahedra. The corner-sharing octahedra tilt angles range from 0–12°. In the sixth O2- site, O2- is bonded to four Na1+ and two Sn4+ atoms to form a mixture of edge and corner-sharing ONa4Sn2 octahedra. The corner-sharing octahedra tilt angles range from 1–10°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2SnO3 by Materials Project

Na2SnO3 is Caswellsilverite-like structured and crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two equivalent SnO6 octahedra, corners with four NaO6 octahedra, edges with five equivalent SnO6 octahedra, and edges with seven NaO6 octahedra. The corner-sharing octahedra tilt angles range from 10–14°. There are a spread of Na–O bond distances ranging from 2.34–2.45 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four equivalent SnO6 octahedra, edges with four equivalent SnO6 octahedra, and edges with eight NaO6 octahedra. The corner-sharing octahedra tilt angles range from 11–13°. There are a spread of Na–O bond distances ranging from 2.35–2.53 Å. Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six NaO6 octahedra, edges with three equivalent SnO6 octahedra, and edges with nine NaO6 octahedra. The corner-sharing octahedra tilt angles range from 10–12°. There are two shorter (2.13 Å) and four longer (2.14 Å) Sn–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Na1+ and two equivalent Sn4+ atoms to form a mixture of corner and edge-sharing ONa4Sn2 octahedra. The corner-sharing octahedra tilt angles range from 6–12°. In the second O2- site, O2- is bonded to four Na1+ and two equivalent Sn4+ atoms to form a mixture of corner and edge-sharing ONa4Sn2 octahedra. The corner-sharing octahedra tilt angles range from 5–9°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na(SnO2)2 by Materials Project

Na(SnO2)2 is Spinel structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Na1+ is bonded to four equivalent O2- atoms to form NaO4 tetrahedra that share corners with twelve equivalent SnO6 octahedra. The corner-sharing octahedral tilt angles are 61°. All Na–O bond lengths are 2.35 Å. Sn+3.50+ is bonded to six equivalent O2- atoms to form SnO6 octahedra that share corners with six equivalent NaO4 tetrahedra and edges with six equivalent SnO6 octahedra. All Sn–O bond lengths are 2.20 Å. O2- is bonded to one Na1+ and three equivalent Sn+3.50+ atoms to form a mixture of distorted edge and corner-sharing ONaSn3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Sn2O3 by Materials Project

Na2Sn2O3 crystallizes in the cubic I2_13 space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are three shorter (2.58 Å) and three longer (2.79 Å) Na–O bond lengths. Sn2+ is bonded in a distorted T-shaped geometry to three equivalent O2- atoms. All Sn–O bond lengths are 2.10 Å. O2- is bonded to four equivalent Na1+ and two equivalent Sn2+ atoms to form a mixture of distorted corner, edge, and face-sharing ONa4Sn2 octahedra. The corner-sharing octahedra tilt angles range from 43–64°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na8SnO6 by Materials Project

Na8SnO6 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with two equivalent SnO4 tetrahedra, corners with six equivalent NaO4 tetrahedra, corners with four equivalent NaO4 trigonal pyramids, edges with two equivalent NaO4 tetrahedra, and edges with three equivalent NaO4 trigonal pyramids. There are a spread of Na–O bond distances ranging from 2.34–2.45 Å. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 trigonal pyramids that share corners with eight NaO4 tetrahedra, corners with six equivalent NaO4 trigonal pyramids, an edgeedge with one SnO4 tetrahedra, and edges with three equivalent NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.33–2.61 Å. In the third Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with three equivalent NaO4 tetrahedra, corners with three equivalent SnO4 tetrahedra, corners with six equivalent NaO4 trigonal pyramids, and edges with three equivalent NaO4 tetrahedra. There are three shorter (2.36 Å) and one longer (2.45 Å) Na–O bond lengths. Sn4+ is bonded to four O2- atoms to form SnO4 tetrahedra that share corners with twelve NaO4 tetrahedra and edges with three equivalent NaO4 trigonal pyramids. There are three shorter (1.99 Å) and one longer (2.03 Å) Sn–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Na1+ and one Sn4+ atom to form ONa4Sn trigonal bipyramids that share corners with two equivalent ONa7 pentagonal bipyramids, corners with six equivalent ONa4Sn trigonal bipyramids, and edges with two equivalent ONa7 pentagonal bipyramids. In the second O2- site, O2- is bonded to seven Na1+ atoms to form distorted ONa7 pentagonal bipyramids that share corners with three equivalent ONa4Sn trigonal bipyramids, edges with three equivalent ONa7 pentagonal bipyramids, and edges with three equivalent ONa4Sn trigonal bipyramids. In the third O2- site, O2- is bonded in a 7-coordinate geometry to six Na1+ and one Sn4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaSnO by Materials Project

NaSnO crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of one NaSnO sheet oriented in the (0, 0, 1) direction. Na is bonded to four equivalent O atoms to form a mixture of distorted edge and corner-sharing NaO4 trigonal pyramids. All Na–O bond lengths are 2.35 Å. Sn is bonded in a single-bond geometry to one O atom. The Sn–O bond length is 2.00 Å. O is bonded in a 5-coordinate geometry to four equivalent Na and one Sn atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na8SnO6 by Materials Project

Na8SnO6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are three shorter (2.48 Å) and three longer (2.72 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded to four equivalent O2- atoms to form distorted NaO4 tetrahedra that share corners with two equivalent SnO6 octahedra, corners with six equivalent NaO4 tetrahedra, an edgeedge with one SnO6 octahedra, and edges with three equivalent NaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–54°. There are a spread of Na–O bond distances ranging from 2.25–2.49 Å. Sn4+ is bonded to six equivalent O2- atoms to form SnO6 octahedra that share corners with twelve equivalent NaO4 tetrahedra and edges with six equivalent NaO4 tetrahedra. All Sn–O bond lengths are 2.20 Å. O2- is bonded in a 7-coordinate geometry to six Na1+ and one Sn4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na4SnO4 by Materials Project

Na4SnO4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with four NaO5 square pyramids, corners with four equivalent NaO4 tetrahedra, corners with four equivalent SnO4 tetrahedra, and edges with two equivalent NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.33–2.42 Å. In the second Na1+ site, Na1+ is bonded to five O2- atoms to form NaO5 square pyramids that share corners with three equivalent NaO5 square pyramids, corners with three NaO4 tetrahedra, corners with three equivalent SnO4 tetrahedra, edges with five NaO5 square pyramids, an edgeedge with one SnO4 tetrahedra, and edges with two equivalent NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.37–2.60 Å. In the third Na1+ site, Na1+ is bonded to five O2- atoms to form NaO5 square pyramids that share corners with three equivalent NaO5 square pyramids, a cornercorner with one SnO4 tetrahedra, corners with five NaO4 tetrahedra, edges with five NaO5 square pyramids, an edgeedge with one NaO4 tetrahedra, and edges with two equivalent SnO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.41–2.64 Å. In the fourth Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with four NaO5 square pyramids, corners with four equivalent NaO4 tetrahedra, corners with four equivalent SnO4 tetrahedra, and edges with three NaO5 square pyramids. There are three shorter (2.34 Å) and one longer (2.38 Å) Na–O bond lengths. Sn4+ is bonded to four O2- atoms to form SnO4 tetrahedra that share corners with four NaO5 square pyramids, corners with eight NaO4 tetrahedra, and edges with three NaO5 square pyramids. There are a spread of Sn–O bond distances ranging from 1.97–2.01 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to five Na1+ and one Sn4+ atom to form ONa5Sn octahedra that share corners with two equivalent ONa5Sn octahedra, corners with six equivalent ONa3Sn tetrahedra, and edges with six ONa5Sn octahedra. The corner-sharing octahedra tilt angles range from 10–13°. In the second O2- site, O2- is bonded to five Na1+ and one Sn4+ atom to form ONa5Sn octahedra that share corners with four ONa5Sn octahedra, corners with two equivalent ONa3Sn tetrahedra, and edges with eight ONa5Sn octahedra. The corner-sharing octahedra tilt angles range from 10–25°. In the third O2- site, O2- is bonded to five Na1+ and one Sn4+ atom to form distorted ONa5Sn octahedra that share corners with two equivalent ONa5Sn octahedra, corners with two equivalent ONa3Sn tetrahedra, and edges with nine ONa5Sn octahedra. The corner-sharing octahedra tilt angles range from 12–25°. In the fourth O2- site, O2- is bonded to three Na1+ and one Sn4+ atom to form ONa3Sn tetrahedra that share corners with ten ONa5Sn octahedra and an edgeedge with one ONa3Sn tetrahedra. The corner-sharing octahedra tilt angles range from 56–66°.

36 MATERIALS SCIENCE↗