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DOE OSTI2020

Materials Data on LiVSnO4 by Materials Project

LiSnVO4 is Spinel-derived structured and crystallizes in the monoclinic P2 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six SnO4 tetrahedra, edges with two LiO6 octahedra, and edges with four VO6 octahedra. There are a spread of Li–O bond distances ranging from 2.05–2.23 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six SnO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with four VO6 octahedra. There are a spread of Li–O bond distances ranging from 2.06–2.22 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six SnO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with four VO6 octahedra. There are a spread of Li–O bond distances ranging from 2.06–2.21 Å. There are three inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six SnO4 tetrahedra, edges with two equivalent VO6 octahedra, and edges with four LiO6 octahedra. There are a spread of V–O bond distances ranging from 1.99–2.08 Å. In the second V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six SnO4 tetrahedra, edges with two VO6 octahedra, and edges with four LiO6 octahedra. There are a spread of V–O bond distances ranging from 1.99–2.09 Å. In the third V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six SnO4 tetrahedra, edges with two equivalent VO6 octahedra, and edges with four LiO6 octahedra. There are a spread of V–O bond distances ranging from 2.01–2.08 Å. There are two inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded to four O2- atoms to form SnO4 tetrahedra that share corners with six LiO6 octahedra and corners with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 54–61°. There are a spread of Sn–O bond distances ranging from 1.96–2.02 Å. In the second Sn2+ site, Sn2+ is bonded to four O2- atoms to form SnO4 tetrahedra that share corners with six LiO6 octahedra and corners with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 53–60°. There are a spread of Sn–O bond distances ranging from 1.97–2.03 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+, one V5+, and one Sn2+ atom. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+, one V5+, and one Sn2+ atom. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two V5+, and one Sn2+ atom. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two V5+, and one Sn2+ atom. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two V5+, and one Sn2+ atom. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two V5+, and one Sn2+ atom. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+, one V5+, and one Sn2+ atom. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+, one V5+, and one Sn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na6Sn2O7 by Materials Project

Na6Sn2O7 crystallizes in the monoclinic C2/c 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 distorted NaO5 trigonal bipyramids that share corners with two equivalent NaO6 octahedra, corners with two equivalent SnO4 tetrahedra, a cornercorner with one NaO5 trigonal bipyramid, corners with two equivalent NaO4 trigonal pyramids, an edgeedge with one NaO6 octahedra, edges with two equivalent SnO4 tetrahedra, and an edgeedge with one NaO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 21–62°. There are a spread of Na–O bond distances ranging from 2.32–2.68 Å. In the second Na1+ site, Na1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.29–2.53 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two equivalent SnO4 tetrahedra, corners with four equivalent NaO5 trigonal bipyramids, edges with two equivalent SnO4 tetrahedra, edges with two equivalent NaO5 trigonal bipyramids, and edges with two equivalent NaO4 trigonal pyramids. There are two shorter (2.46 Å) and four longer (2.57 Å) Na–O bond lengths. In the fourth Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 trigonal pyramids that share corners with four equivalent SnO4 tetrahedra, corners with four equivalent NaO5 trigonal bipyramids, and edges with two equivalent NaO6 octahedra. There are two shorter (2.38 Å) and two longer (2.42 Å) Na–O bond lengths. Sn4+ is bonded to four O2- atoms to form SnO4 tetrahedra that share a cornercorner with one NaO6 octahedra, a cornercorner with one SnO4 tetrahedra, corners with two equivalent NaO5 trigonal bipyramids, corners with two equivalent NaO4 trigonal pyramids, an edgeedge with one NaO6 octahedra, and edges with two equivalent NaO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 26°. There are a spread of Sn–O bond distances ranging from 1.97–2.05 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Na1+ and one Sn4+ atom to form distorted ONa4Sn trigonal bipyramids that share a cornercorner with one ONa5Sn octahedra, corners with five ONa4Sn trigonal bipyramids, edges with three equivalent ONa5Sn octahedra, and edges with two equivalent ONa4Sn trigonal bipyramids. The corner-sharing octahedral tilt angles are 95°. In the second O2- site, O2- is bonded to four Na1+ and one Sn4+ atom to form distorted ONa4Sn trigonal bipyramids that share corners with five equivalent ONa5Sn octahedra, corners with five ONa4Sn trigonal bipyramids, an edgeedge with one ONa5Sn octahedra, and edges with two equivalent ONa4Sn trigonal bipyramids. The corner-sharing octahedra tilt angles range from 41–78°. In the third O2- site, O2- is bonded to five Na1+ and one Sn4+ atom to form distorted ONa5Sn octahedra that share a cornercorner with one ONa5Sn octahedra, corners with six ONa4Sn trigonal bipyramids, edges with two equivalent ONa5Sn octahedra, and edges with four ONa4Sn trigonal bipyramids. The corner-sharing octahedral tilt angles are 0°. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two equivalent Sn4+ atoms.

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↗
DOE OSTI2020

Materials Data on SnO2 by Materials Project

SnO2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share a cornercorner with one SnO4 tetrahedra and edges with five SnO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.04–2.35 Å. 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 2.11–2.16 Å. In the third Sn4+ site, Sn4+ is bonded to six O2- atoms to form edge-sharing SnO6 octahedra. There are three shorter (2.09 Å) and three longer (2.16 Å) Sn–O bond lengths. In the fourth Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share a cornercorner with one SnO4 tetrahedra and edges with five SnO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.04–2.36 Å. In the fifth 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 2.12–2.16 Å. In the sixth Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share a cornercorner with one SnO4 tetrahedra and edges with five SnO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.05–2.35 Å. In the seventh Sn4+ site, Sn4+ is bonded to six O2- atoms to form edge-sharing SnO6 octahedra. There are three shorter (2.10 Å) and three longer (2.15 Å) Sn–O bond lengths. In the eighth 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 2.11–2.15 Å. In the ninth Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent SnO4 tetrahedra and edges with five SnO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.10–2.15 Å. In the tenth Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent SnO4 tetrahedra and edges with five SnO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.10–2.15 Å. In the eleventh Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent SnO4 tetrahedra and edges with five SnO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.10–2.15 Å. In the twelfth Sn4+ site, Sn4+ is bonded to four O2- atoms to form corner-sharing SnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Sn–O bond distances ranging from 1.99–2.05 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in an L-shaped geometry to two Sn4+ atoms. In the second O2- site, O2- is bonded in an L-shaped geometry to two Sn4+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to three Sn4+ atoms. In the fourth O2- site, O2- is bonded in an L-shaped geometry to two Sn4+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sn4+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sn4+ atoms. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Sn4+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sn4+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sn4+ atoms. In the tenth O2- site, O2- is bonded in a distorted T-shaped geometry to three Sn4+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sn4+ atoms. In the twelfth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Sn4+ atoms. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Sn4+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted T-shaped geometry to three Sn4+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sn4+ atoms. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Sn4+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted T-shaped geometry to three Sn4+ atoms. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Sn4+ atoms. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Sn4+ atoms. In the twentieth O2- site, O2- is bonded in a distorted T-shaped geometry to three Sn4+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sn4+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sn4+ atoms. In the twenty-third O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Sn4+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sn4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SnO2 by Materials Project

SnO2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are twelve inequivalent Sn4+ sites. In the first 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 2.10–2.15 Å. 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 2.10–2.15 Å. In the third Sn4+ site, Sn4+ is bonded to four O2- atoms to form corner-sharing SnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–61°. There are a spread of Sn–O bond distances ranging from 1.96–2.03 Å. In the fourth Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with three SnO4 tetrahedra and edges with four SnO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.01–2.18 Å. In the fifth 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 2.10–2.15 Å. In the sixth Sn4+ site, Sn4+ is bonded to four O2- atoms to form corner-sharing SnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–62°. There are a spread of Sn–O bond distances ranging from 1.95–2.03 Å. In the seventh Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six SnO4 tetrahedra and edges with two equivalent SnO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.03–2.16 Å. In the eighth Sn4+ site, Sn4+ is bonded to four O2- atoms to form corner-sharing SnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–61°. There are a spread of Sn–O bond distances ranging from 1.95–2.03 Å. In the ninth Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with three SnO4 tetrahedra and edges with four SnO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.01–2.17 Å. In the tenth Sn4+ site, Sn4+ is bonded to four O2- atoms to form corner-sharing SnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–62°. There is two shorter (1.96 Å) and two longer (2.02 Å) Sn–O bond length. In the eleventh 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 2.10–2.15 Å. In the twelfth 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 2.10–2.14 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sn4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sn4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sn4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sn4+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sn4+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sn4+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sn4+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sn4+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sn4+ atoms. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to two Sn4+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sn4+ atoms. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to two Sn4+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sn4+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sn4+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sn4+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sn4+ atoms. In the seventeenth O2- site, O2- is bonded in a bent 120 degrees geometry to two Sn4+ atoms. In the eighteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two Sn4+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sn4+ atoms. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sn4+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sn4+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sn4+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sn4+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sn4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sn7(SO10)2 by Materials Project

Sn7(SO10)2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are four inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to four O2- atoms to form SnO4 tetrahedra that share a cornercorner with one SnO6 octahedra, a cornercorner with one SO4 tetrahedra, and corners with two SnO4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Sn–O bond distances ranging from 1.92–2.09 Å. In the second Sn4+ site, Sn4+ is bonded to four O2- atoms to form SnO4 tetrahedra that share a cornercorner with one SnO6 octahedra, a cornercorner with one SO4 tetrahedra, and corners with two SnO4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Sn–O bond distances ranging from 1.91–2.09 Å. In the third Sn4+ site, Sn4+ is bonded to four O2- atoms to form SnO4 tetrahedra that share a cornercorner with one SnO6 octahedra, a cornercorner with one SO4 tetrahedra, and corners with two SnO4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Sn–O bond distances ranging from 1.92–2.09 Å. In the fourth Sn4+ site, Sn4+ is bonded to six O2- atoms to form corner-sharing SnO6 octahedra. There are four shorter (2.07 Å) and two longer (2.08 Å) Sn–O bond lengths. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three SnO4 tetrahedra. There is one shorter (1.43 Å) and three longer (1.52 Å) S–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two Sn4+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two Sn4+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn4+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a linear geometry to two Sn4+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn4+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two Sn4+ atoms. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two Sn4+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn4+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a linear geometry to two Sn4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K4SnO4 by Materials Project

K4SnO4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.72–2.81 Å. In the second K1+ site, K1+ is bonded to five O2- atoms to form distorted KO5 trigonal bipyramids that share corners with three equivalent KO5 square pyramids, corners with two equivalent KO4 tetrahedra, corners with three equivalent SnO4 tetrahedra, edges with three equivalent KO5 square pyramids, an edgeedge with one SnO4 tetrahedra, and edges with two equivalent KO5 trigonal bipyramids. There are a spread of K–O bond distances ranging from 2.68–2.88 Å. In the third K1+ site, K1+ is bonded to four O2- atoms to form distorted KO4 tetrahedra that share corners with two equivalent KO5 square pyramids, corners with four equivalent SnO4 tetrahedra, corners with two equivalent KO5 trigonal bipyramids, and edges with two equivalent KO4 tetrahedra. There are a spread of K–O bond distances ranging from 2.66–2.71 Å. In the fourth K1+ site, K1+ is bonded to five O2- atoms to form distorted KO5 square pyramids that share a cornercorner with one SnO4 tetrahedra, corners with two equivalent KO4 tetrahedra, corners with three equivalent KO5 trigonal bipyramids, edges with two equivalent KO5 square pyramids, edges with two equivalent SnO4 tetrahedra, and edges with three equivalent KO5 trigonal bipyramids. There are a spread of K–O bond distances ranging from 2.76–2.93 Å. Sn4+ is bonded to four O2- atoms to form SnO4 tetrahedra that share a cornercorner with one KO5 square pyramid, corners with four equivalent KO4 tetrahedra, corners with three equivalent KO5 trigonal bipyramids, edges with two equivalent KO5 square pyramids, and an edgeedge with one KO5 trigonal bipyramid. There are one shorter (1.99 Å) and three longer (2.01 Å) Sn–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to five K1+ and one Sn4+ atom to form a mixture of edge and corner-sharing OK5Sn octahedra. The corner-sharing octahedra tilt angles range from 10–30°. In the second O2- site, O2- is bonded to five K1+ and one Sn4+ atom to form a mixture of distorted edge and corner-sharing OK5Sn octahedra. The corner-sharing octahedra tilt angles range from 10–30°. In the third O2- site, O2- is bonded to five K1+ and one Sn4+ atom to form a mixture of distorted edge and corner-sharing OK5Sn octahedra. The corner-sharing octahedra tilt angles range from 17–19°. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three K1+ and one Sn4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiSnPO4 by Materials Project

LiSnPO4 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four SnO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.00 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four SnO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.91–1.99 Å. There are two inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded to four O2- atoms to form SnO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.27–2.59 Å. In the second Sn2+ site, Sn2+ is bonded to four O2- atoms to form distorted SnO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.32–2.64 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four SnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.55–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four SnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Sn2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Sn2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Sn2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Sn2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sn2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sn2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Sn2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Sn2+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe4Si2Sn7O16 by Materials Project

FeFe3Si2Sn7O16 crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one iron molecule and one Fe3Sn7Si2O16 sheet oriented in the (0, 0, 1) direction. In the Fe3Sn7Si2O16 sheet, Fe+2.50+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with two equivalent SiO4 tetrahedra, corners with four equivalent SnO4 trigonal pyramids, edges with two equivalent SnO6 octahedra, and edges with four equivalent FeO6 octahedra. There are two shorter (2.16 Å) and four longer (2.33 Å) Fe–O bond lengths. There are two inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded to four O2- atoms to form distorted SnO4 trigonal pyramids that share a cornercorner with one SnO6 octahedra, corners with two equivalent FeO6 octahedra, corners with two equivalent SiO4 tetrahedra, and edges with two equivalent SnO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 57–65°. There are a spread of Sn–O bond distances ranging from 2.04–2.27 Å. In the second Sn2+ site, Sn2+ is bonded to six equivalent O2- atoms to form SnO6 octahedra that share corners with six equivalent SnO4 trigonal pyramids and edges with six equivalent FeO6 octahedra. All Sn–O bond lengths are 2.14 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent FeO6 octahedra and corners with six equivalent SnO4 trigonal pyramids. The corner-sharing octahedral tilt angles are 68°. There is three shorter (1.63 Å) and one longer (1.67 Å) Si–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Sn2+ and one Si4+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Sn2+ atoms. In the third O2- site, O2- is bonded to two equivalent Fe+2.50+ and two Sn2+ atoms to form a mixture of distorted corner and edge-sharing OFe2Sn2 tetrahedra. In the fourth O2- site, O2- is bonded to three equivalent Fe+2.50+ and one Si4+ atom to form a mixture of corner and edge-sharing OFe3Si tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2SnO3 by Materials Project

Rb2SnO3 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to five O2- atoms to form distorted RbO5 trigonal bipyramids that share corners with four equivalent RbO7 pentagonal bipyramids, corners with five equivalent SnO4 tetrahedra, corners with two equivalent RbO5 trigonal bipyramids, edges with four equivalent RbO7 pentagonal bipyramids, and edges with three equivalent RbO5 trigonal bipyramids. There are a spread of Rb–O bond distances ranging from 2.90–3.12 Å. In the second Rb1+ site, Rb1+ is bonded to seven O2- atoms to form distorted RbO7 pentagonal bipyramids that share corners with four equivalent RbO7 pentagonal bipyramids, a cornercorner with one SnO4 tetrahedra, corners with four equivalent RbO5 trigonal bipyramids, edges with three equivalent RbO7 pentagonal bipyramids, edges with four equivalent SnO4 tetrahedra, and edges with four equivalent RbO5 trigonal bipyramids. There are a spread of Rb–O bond distances ranging from 2.89–3.26 Å. Sn4+ is bonded to four O2- atoms to form SnO4 tetrahedra that share a cornercorner with one RbO7 pentagonal bipyramid, corners with two equivalent SnO4 tetrahedra, corners with five equivalent RbO5 trigonal bipyramids, and edges with four equivalent RbO7 pentagonal bipyramids. There are a spread of Sn–O bond distances ranging from 1.95–2.02 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Rb1+ and two equivalent Sn4+ atoms. In the second O2- site, O2- is bonded to five Rb1+ and one Sn4+ atom to form a mixture of distorted edge and corner-sharing ORb5Sn octahedra. The corner-sharing octahedral tilt angles are 18°. In the third O2- site, O2- is bonded in a 6-coordinate geometry to five Rb1+ and one Sn4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Sn5(PO4)4 by Materials Project

Li2Sn5(PO4)4 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Li2Sn5(PO4)4 sheet oriented in the (0, 1, 0) direction. Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one SnO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one SnO6 octahedra. The corner-sharing octahedral tilt angles are 86°. There are a spread of Li–O bond distances ranging from 1.86–2.32 Å. There are three inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Sn–O bond distances ranging from 2.20–2.35 Å. In the second Sn2+ site, Sn2+ is bonded to six O2- atoms to form distorted SnO6 octahedra that share corners with two equivalent LiO4 tetrahedra, corners with six PO4 tetrahedra, and edges with two equivalent LiO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.46–2.70 Å. In the third Sn2+ site, Sn2+ is bonded to four O2- atoms to form distorted SnO4 trigonal pyramids that share corners with two PO4 tetrahedra, an edgeedge with one PO4 tetrahedra, and an edgeedge with one SnO4 trigonal pyramid. There are a spread of Sn–O bond distances ranging from 2.16–2.44 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SnO6 octahedra, corners with two equivalent LiO4 tetrahedra, a cornercorner with one SnO4 trigonal pyramid, and an edgeedge with one SnO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 66°. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent SnO6 octahedra, corners with two equivalent LiO4 tetrahedra, and a cornercorner with one SnO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 58–65°. There are a spread of P–O bond distances ranging from 1.54–1.59 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Sn2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, two Sn2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Sn2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Sn2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Sn2+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sn4P2O9 by Materials Project

Sn4P2O9 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded to five O2- atoms to form distorted SnO5 trigonal bipyramids that share corners with four PO4 tetrahedra, edges with two equivalent SnO5 square pyramids, and an edgeedge with one SnO4 trigonal pyramid. There are a spread of Sn–O bond distances ranging from 2.19–2.65 Å. In the second Sn2+ site, Sn2+ is bonded to four O2- atoms to form distorted SnO4 trigonal pyramids that share corners with four equivalent SnO5 square pyramids, corners with three PO4 tetrahedra, and an edgeedge with one SnO5 trigonal bipyramid. There are a spread of Sn–O bond distances ranging from 2.10–2.55 Å. In the third Sn2+ site, Sn2+ is bonded to five O2- atoms to form distorted SnO5 square pyramids that share a cornercorner with one SnO5 square pyramid, corners with four PO4 tetrahedra, corners with two equivalent SnO4 trigonal pyramids, an edgeedge with one SnO5 square pyramid, and an edgeedge with one SnO5 trigonal bipyramid. There are a spread of Sn–O bond distances ranging from 2.29–2.57 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent SnO5 square pyramids, corners with three equivalent SnO5 trigonal bipyramids, and a cornercorner with one SnO4 trigonal pyramid. There are a spread of P–O bond distances ranging from 1.54–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent SnO5 square pyramids, a cornercorner with one SnO5 trigonal bipyramid, and corners with two equivalent SnO4 trigonal pyramids. There are a spread of P–O bond distances ranging from 1.53–1.62 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four Sn2+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Sn2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Sn2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sn2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Sn2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Sn2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to one Sn2+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2SnBO4 by Materials Project

Li2BSnO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two equivalent LiO4 tetrahedra, a cornercorner with one SnO4 trigonal pyramid, corners with two equivalent LiO4 trigonal pyramids, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one SnO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.92–2.36 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 trigonal pyramids, corners with four equivalent SnO4 trigonal pyramids, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.93–2.13 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.43 Å. Sn3+ is bonded to four O2- atoms to form distorted SnO4 trigonal pyramids that share corners with four equivalent LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, corners with two equivalent SnO4 trigonal pyramids, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Sn–O bond distances ranging from 2.01–2.34 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and one B3+ atom to form corner-sharing OLi3B tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one B3+, and one Sn3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one B3+, and one Sn3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two equivalent Sn3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2V3SnO8 by Materials Project

Li2V3SnO8 is Spinel-derived structured and crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent LiO4 tetrahedra, corners with three equivalent SnO4 tetrahedra, and edges with six VO6 octahedra. There are a spread of Li–O bond distances ranging from 2.12–2.21 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent LiO6 octahedra and corners with nine VO6 octahedra. The corner-sharing octahedra tilt angles range from 48–65°. There are one shorter (2.01 Å) and three longer (2.02 Å) Li–O bond lengths. There are three inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three equivalent LiO4 tetrahedra, corners with three equivalent SnO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.93–2.12 Å. In the second V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three equivalent LiO4 tetrahedra, corners with three equivalent SnO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.83–2.17 Å. In the third V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three equivalent LiO4 tetrahedra, corners with three equivalent SnO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.95–2.12 Å. Sn2+ is bonded to four O2- atoms to form SnO4 tetrahedra that share corners with three equivalent LiO6 octahedra and corners with nine VO6 octahedra. The corner-sharing octahedra tilt angles range from 58–61°. There are a spread of Sn–O bond distances ranging from 1.99–2.02 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+ and two V4+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+ and two V4+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three V4+ atoms. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+ and two V4+ atoms. In the fifth O2- site, O2- is bonded to one Li1+, two V4+, and one Sn2+ atom to form distorted OLiV2Sn trigonal pyramids that share a cornercorner with one OV3Sn tetrahedra, a cornercorner with one OLiV2Sn trigonal pyramid, an edgeedge with one OV3Sn tetrahedra, and an edgeedge with one OLiV2Sn trigonal pyramid. In the sixth O2- site, O2- is bonded to three V4+ and one Sn2+ atom to form a mixture of distorted corner and edge-sharing OV3Sn tetrahedra. In the seventh O2- site, O2- is bonded to one Li1+, two V4+, and one Sn2+ atom to form distorted OLiV2Sn trigonal pyramids that share a cornercorner with one OV3Sn tetrahedra, a cornercorner with one OLiV2Sn trigonal pyramid, an edgeedge with one OV3Sn tetrahedra, and an edgeedge with one OLiV2Sn trigonal pyramid. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V4+, and one Sn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Sn2(PO4)3 by Materials Project

Li3Sn2(PO4)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.12 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four PO4 tetrahedra and corners with two equivalent SnO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.95–2.05 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.09–2.58 Å. There are two inequivalent Sn3+ sites. In the first Sn3+ site, Sn3+ is bonded to four O2- atoms to form distorted SnO4 trigonal pyramids that share corners with two equivalent LiO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.12–2.60 Å. In the second Sn3+ site, Sn3+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.04–2.16 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent SnO6 octahedra, a cornercorner with one LiO4 tetrahedra, and corners with two equivalent SnO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 39–47°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent SnO6 octahedra and corners with two equivalent LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–38°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent SnO6 octahedra, a cornercorner with one LiO4 tetrahedra, and corners with two equivalent SnO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 36–46°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sn3+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Sn3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Sn3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Sn3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Sn3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sn3+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Sn3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sn3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Sn3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbNa3SnO4 by Materials Project

RbNa3SnO4 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Rb1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Rb–O bond distances ranging from 3.00–3.51 Å. 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 NaO4 tetrahedra, corners with four equivalent SnO4 tetrahedra, and an edgeedge with one NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.33–2.43 Å. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.29–3.04 Å. In the third Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with two equivalent NaO4 tetrahedra, corners with two equivalent SnO4 tetrahedra, an edgeedge with one NaO4 tetrahedra, and an edgeedge with one SnO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.24–2.53 Å. Sn4+ is bonded to four O2- atoms to form SnO4 tetrahedra that share corners with six NaO4 tetrahedra and an edgeedge with one NaO4 tetrahedra. There is three shorter (1.99 Å) and one longer (2.00 Å) Sn–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to one Rb1+, four Na1+, and one Sn4+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Rb1+, three Na1+, and one Sn4+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Rb1+, three Na1+, and one Sn4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Rb1+, three Na1+, and one Sn4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb4SnO4 by Materials Project

Rb4SnO4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Rb–O bond distances ranging from 2.86–3.31 Å. In the second Rb1+ site, Rb1+ is bonded to four O2- atoms to form distorted RbO4 tetrahedra that share corners with four equivalent SnO4 tetrahedra, corners with two equivalent RbO5 trigonal bipyramids, and edges with two equivalent RbO4 tetrahedra. There are two shorter (2.81 Å) and two longer (2.84 Å) Rb–O bond lengths. In the third Rb1+ site, Rb1+ is bonded to five O2- atoms to form distorted RbO5 trigonal bipyramids that share corners with two equivalent RbO4 tetrahedra, corners with three equivalent SnO4 tetrahedra, an edgeedge with one SnO4 tetrahedra, and edges with two equivalent RbO5 trigonal bipyramids. There are a spread of Rb–O bond distances ranging from 2.81–3.04 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Rb–O bond distances ranging from 2.90–3.13 Å. Sn4+ is bonded to four O2- atoms to form SnO4 tetrahedra that share corners with four equivalent RbO4 tetrahedra, corners with three equivalent RbO5 trigonal bipyramids, and an edgeedge with one RbO5 trigonal bipyramid. There are a spread of Sn–O bond distances ranging from 2.00–2.02 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four Rb1+ and one Sn4+ atom. In the second O2- site, O2- is bonded to five Rb1+ and one Sn4+ atom to form distorted edge-sharing ORb5Sn octahedra. In the third O2- site, O2- is bonded in a 6-coordinate geometry to five Rb1+ and one Sn4+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to five Rb1+ and one Sn4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiSnPO4 by Materials Project

LiSnPO4 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.33 Å. Sn2+ is bonded to four O2- atoms to form distorted SnO4 trigonal pyramids that share corners with two equivalent PO4 tetrahedra, corners with two equivalent SnO4 trigonal pyramids, and an edgeedge with one PO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.20–2.52 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent SnO4 trigonal pyramids and an edgeedge with one SnO4 trigonal pyramid. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sn2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sn2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Sn2+, and one P5+ atom.

36 MATERIALS SCIENCE↗