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DOE OSTI2020

Materials Data on ZnFe3(SnS4)2 by Materials Project

Fe3Zn(SnS4)2 is Spinel-derived structured and crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent Fe+2.67+ sites. In the first Fe+2.67+ site, Fe+2.67+ is bonded to six S2- atoms to form FeS6 octahedra that share corners with three equivalent FeS4 tetrahedra, corners with three equivalent ZnS4 tetrahedra, edges with two equivalent FeS6 octahedra, and edges with four equivalent SnS6 octahedra. There are a spread of Fe–S bond distances ranging from 2.29–2.36 Å. In the second Fe+2.67+ site, Fe+2.67+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with six equivalent FeS6 octahedra and corners with six equivalent SnS6 octahedra. The corner-sharing octahedra tilt angles range from 46–66°. There are two shorter (2.29 Å) and two longer (2.38 Å) Fe–S bond lengths. Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with six equivalent FeS6 octahedra and corners with six equivalent SnS6 octahedra. The corner-sharing octahedra tilt angles range from 48–68°. There are two shorter (2.38 Å) and two longer (2.41 Å) Zn–S bond lengths. Sn3+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with three equivalent FeS4 tetrahedra, corners with three equivalent ZnS4 tetrahedra, edges with two equivalent SnS6 octahedra, and edges with four equivalent FeS6 octahedra. There are a spread of Sn–S bond distances ranging from 2.56–2.60 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Fe+2.67+, one Zn2+, and two equivalent Sn3+ atoms. In the second S2- site, S2- is bonded to two equivalent Fe+2.67+, one Zn2+, and one Sn3+ atom to form a mixture of distorted edge and corner-sharing SZnFe2Sn trigonal pyramids. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to two Fe+2.67+ and two equivalent Sn3+ atoms. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Fe+2.67+ and one Sn3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Sn(BO3)2 by Materials Project

Li3Sn(BO3)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one SnO4 tetrahedra, corners with four LiO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–2.08 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent SnO4 tetrahedra, corners with four LiO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–2.22 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two LiO4 tetrahedra, corners with three equivalent SnO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–2.10 Å. There are two inequivalent B3+ sites. In the first B3+ site, 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. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.42 Å. Sn3+ is bonded to four O2- atoms to form SnO4 tetrahedra that share corners with six LiO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.02–2.27 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, one B3+, and one Sn3+ atom to form distorted corner-sharing OLi2SnB tetrahedra. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one B3+, and one Sn3+ atom. In the third O2- site, O2- is bonded to three Li1+ and one B3+ atom to form distorted OLi3B tetrahedra that share corners with five OLi2SnB tetrahedra and an edgeedge with one OLi3B tetrahedra. In the fourth O2- site, O2- is bonded to two Li1+, one B3+, and one Sn3+ atom to form distorted OLi2SnB tetrahedra that share corners with six OLi2SnB tetrahedra and an edgeedge with one OLi3B tetrahedra. In the fifth O2- site, O2- is bonded to three Li1+ and one B3+ atom to form a mixture of distorted edge and corner-sharing OLi3B tetrahedra. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one B3+, and one Sn3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(SnO2)2 by Materials Project

Ca(SnO2)2 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Ca2+ is bonded to four equivalent O2- atoms to form CaO4 tetrahedra that share corners with twelve equivalent SnO6 octahedra. The corner-sharing octahedral tilt angles are 59°. All Ca–O bond lengths are 2.31 Å. Sn3+ is bonded to six equivalent O2- atoms to form SnO6 octahedra that share corners with six equivalent CaO4 tetrahedra and edges with six equivalent SnO6 octahedra. All Sn–O bond lengths are 2.30 Å. O2- is bonded to one Ca2+ and three equivalent Sn3+ atoms to form a mixture of distorted edge and corner-sharing OCaSn3 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5Sn(P2O7)2 by Materials Project

Li5Sn(P2O7)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with five PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.01–2.58 Å. In the second Li1+ site, Li1+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.69 Å. In the third Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.51 Å. In the fourth 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 2.03–2.23 Å. In the fifth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.45 Å. Sn3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sn–O bond distances ranging from 2.16–2.71 Å. There are four 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 PO4 tetrahedra and a cornercorner with one LiO5 trigonal bipyramid. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and corners with two equivalent LiO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.53–1.61 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and a cornercorner with one LiO5 trigonal bipyramid. There are a spread of P–O bond distances ranging from 1.52–1.64 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and a cornercorner with one LiO5 trigonal bipyramid. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Sn3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Li1+, one Sn3+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one Li1+, one Sn3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sn3+, and one P5+ atom. In the fifth O2- site, O2- is bonded to two Li1+, one Sn3+, and one P5+ atom to form a mixture of distorted edge and corner-sharing OLi2SnP trigonal pyramids. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Li1+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. 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 1-coordinate geometry to two Li1+, one Sn3+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded to three Li1+ and one P5+ atom to form distorted OLi3P trigonal pyramids that share a cornercorner with one OLi2SnP trigonal pyramid and edges with two OLi3P trigonal pyramids. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one P5+ atom.

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 CdFeCu4(SnSe4)2 by Materials Project

FeCu4Cd(SnSe4)2 is Clathrate-derived structured and crystallizes in the tetragonal P-42m space group. The structure is three-dimensional. Fe3+ is bonded to four equivalent Se2- atoms to form FeSe4 tetrahedra that share corners with four equivalent SnSe4 tetrahedra and corners with eight equivalent CuSe4 tetrahedra. All Fe–Se bond lengths are 2.45 Å. Cu+1.25+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with two equivalent FeSe4 tetrahedra, corners with two equivalent CdSe4 tetrahedra, corners with four equivalent CuSe4 tetrahedra, and corners with four SnSe4 tetrahedra. There are two shorter (2.43 Å) and two longer (2.45 Å) Cu–Se bond lengths. Cd2+ is bonded to four equivalent Se2- atoms to form CdSe4 tetrahedra that share corners with four equivalent SnSe4 tetrahedra and corners with eight equivalent CuSe4 tetrahedra. All Cd–Se bond lengths are 2.66 Å. There are two inequivalent Sn3+ sites. In the first Sn3+ site, Sn3+ is bonded to four equivalent Se2- atoms to form SnSe4 tetrahedra that share corners with four equivalent CdSe4 tetrahedra and corners with eight equivalent CuSe4 tetrahedra. All Sn–Se bond lengths are 2.62 Å. In the second Sn3+ site, Sn3+ is bonded to four equivalent Se2- atoms to form SnSe4 tetrahedra that share corners with four equivalent FeSe4 tetrahedra and corners with eight equivalent CuSe4 tetrahedra. All Sn–Se bond lengths are 2.66 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Cu+1.25+, one Cd2+, and one Sn3+ atom to form corner-sharing SeCdCu2Sn tetrahedra. In the second Se2- site, Se2- is bonded to one Fe3+, two equivalent Cu+1.25+, and one Sn3+ atom to form corner-sharing SeFeCu2Sn tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3(SnP2)2 by Materials Project

Sr3Sn2P4 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are seven inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to six P3- atoms to form a mixture of edge and corner-sharing SrP6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. There are a spread of Sr–P bond distances ranging from 3.02–3.16 Å. In the second Sr2+ site, Sr2+ is bonded to six P3- atoms to form a mixture of edge and corner-sharing SrP6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Sr–P bond distances ranging from 3.10–3.24 Å. In the third Sr2+ site, Sr2+ is bonded to six P3- atoms to form a mixture of edge and corner-sharing SrP6 octahedra. The corner-sharing octahedra tilt angles range from 4–11°. There are a spread of Sr–P bond distances ranging from 3.06–3.30 Å. In the fourth Sr2+ site, Sr2+ is bonded to six P3- atoms to form a mixture of edge and corner-sharing SrP6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of Sr–P bond distances ranging from 3.10–3.33 Å. In the fifth Sr2+ site, Sr2+ is bonded to six P3- atoms to form a mixture of distorted edge and corner-sharing SrP6 octahedra. The corner-sharing octahedra tilt angles range from 9–11°. There are two shorter (3.19 Å) and four longer (3.27 Å) Sr–P bond lengths. In the sixth Sr2+ site, Sr2+ is bonded to six P3- atoms to form a mixture of edge and corner-sharing SrP6 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. There are a spread of Sr–P bond distances ranging from 3.14–3.16 Å. In the seventh Sr2+ site, Sr2+ is bonded to six P3- atoms to form a mixture of edge and corner-sharing SrP6 octahedra. The corner-sharing octahedra tilt angles range from 4–9°. There are four shorter (3.13 Å) and two longer (3.19 Å) Sr–P bond lengths. There are three inequivalent Sn3+ sites. In the first Sn3+ site, Sn3+ is bonded in a trigonal non-coplanar geometry to three P3- atoms. There are a spread of Sn–P bond distances ranging from 2.52–2.60 Å. In the second Sn3+ site, Sn3+ is bonded in a trigonal non-coplanar geometry to three P3- atoms. There are a spread of Sn–P bond distances ranging from 2.50–2.60 Å. In the third Sn3+ site, Sn3+ is bonded in a trigonal non-coplanar geometry to three P3- atoms. There are a spread of Sn–P bond distances ranging from 2.49–2.59 Å. There are seven inequivalent P3- sites. In the first P3- site, P3- is bonded to four Sr2+ and two Sn3+ atoms to form PSr4Sn2 octahedra that share corners with six PSr5Sn octahedra and edges with nine PSr4Sn2 octahedra. The corner-sharing octahedra tilt angles range from 3–80°. In the second P3- site, P3- is bonded to four Sr2+ and two equivalent Sn3+ atoms to form a mixture of distorted edge and corner-sharing PSr4Sn2 octahedra. The corner-sharing octahedra tilt angles range from 0–77°. In the third P3- site, P3- is bonded to four Sr2+ and two equivalent Sn3+ atoms to form a mixture of edge and corner-sharing PSr4Sn2 octahedra. The corner-sharing octahedra tilt angles range from 3–77°. In the fourth P3- site, P3- is bonded to five Sr2+ and one Sn3+ atom to form a mixture of edge and corner-sharing PSr5Sn octahedra. The corner-sharing octahedra tilt angles range from 7–84°. In the fifth P3- site, P3- is bonded to five Sr2+ and one Sn3+ atom to form PSr5Sn octahedra that share corners with seven PSr5Sn octahedra and edges with ten PSr4Sn2 octahedra. The corner-sharing octahedra tilt angles range from 4–80°. In the sixth P3- site, P3- is bonded to four Sr2+ and two Sn3+ atoms to form distorted PSr4Sn2 octahedra that share corners with six PSr5Sn octahedra and edges with nine PSr4Sn2 octahedra. The corner-sharing octahedra tilt angles range from 0–77°. In the seventh P3- site, P3- is bonded to five Sr2+ and one Sn3+ atom to form a mixture of edge and corner-sharing PSr5Sn octahedra. The corner-sharing octahedra tilt angles range from 0–84°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SnH16Se3N7 by Materials Project

SnSe3(NH2)5(NH3)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of ten ammonia molecules, four ammonia molecules, and one SnSe3 cluster. In the SnSe3 cluster, Sn3+ is bonded to four Se2- atoms to form edge-sharing SnSe4 tetrahedra. There are a spread of Sn–Se bond distances ranging from 2.51–2.63 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted single-bond geometry to one Sn3+ atom. In the second Se2- site, Se2- is bonded in an L-shaped geometry to two equivalent Sn3+ atoms. In the third Se2- site, Se2- is bonded in a single-bond geometry to one Sn3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CdFe3(SnS4)2 by Materials Project

Fe3Cd(SnS4)2 is Spinel-derived structured and crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent Fe+2.67+ sites. In the first Fe+2.67+ site, Fe+2.67+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with six equivalent FeS6 octahedra and corners with six equivalent SnS6 octahedra. The corner-sharing octahedra tilt angles range from 47–66°. There are two shorter (2.31 Å) and two longer (2.45 Å) Fe–S bond lengths. In the second Fe+2.67+ site, Fe+2.67+ is bonded to six S2- atoms to form FeS6 octahedra that share corners with three equivalent FeS4 tetrahedra, corners with three equivalent CdS4 tetrahedra, edges with two equivalent FeS6 octahedra, and edges with four equivalent SnS6 octahedra. There are a spread of Fe–S bond distances ranging from 2.28–2.40 Å. Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with six equivalent FeS6 octahedra and corners with six equivalent SnS6 octahedra. The corner-sharing octahedra tilt angles range from 43–74°. There are two shorter (2.50 Å) and two longer (2.57 Å) Cd–S bond lengths. Sn3+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with three equivalent FeS4 tetrahedra, corners with three equivalent CdS4 tetrahedra, edges with two equivalent SnS6 octahedra, and edges with four equivalent FeS6 octahedra. There are a spread of Sn–S bond distances ranging from 2.57–2.64 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to two Fe+2.67+ and two equivalent Sn3+ atoms. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Fe+2.67+ and one Sn3+ atom. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Fe+2.67+, one Cd2+, and two equivalent Sn3+ atoms. In the fourth S2- site, S2- is bonded to two equivalent Fe+2.67+, one Cd2+, and one Sn3+ atom to form a mixture of distorted edge and corner-sharing SCdFe2Sn trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe3Ag(SnS4)2 by Materials Project

Fe3Ag(SnS4)2 is Spinel-derived structured and crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with six equivalent FeS6 octahedra and corners with six equivalent SnS6 octahedra. The corner-sharing octahedra tilt angles range from 46–65°. There are two shorter (2.31 Å) and two longer (2.40 Å) Fe–S bond lengths. In the second Fe3+ site, Fe3+ is bonded to six S2- atoms to form FeS6 octahedra that share corners with three equivalent FeS4 tetrahedra, corners with three equivalent AgS4 tetrahedra, edges with two equivalent FeS6 octahedra, and edges with four equivalent SnS6 octahedra. There are a spread of Fe–S bond distances ranging from 2.25–2.42 Å. Ag1+ is bonded to four S2- atoms to form AgS4 tetrahedra that share corners with six equivalent FeS6 octahedra and corners with six equivalent SnS6 octahedra. The corner-sharing octahedra tilt angles range from 43–72°. There are two shorter (2.47 Å) and two longer (2.52 Å) Ag–S bond lengths. Sn3+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with three equivalent FeS4 tetrahedra, corners with three equivalent AgS4 tetrahedra, edges with two equivalent SnS6 octahedra, and edges with four equivalent FeS6 octahedra. There are a spread of Sn–S bond distances ranging from 2.57–2.64 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to two Fe3+ and two equivalent Sn3+ atoms. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Fe3+ and one Sn3+ atom. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Fe3+, one Ag1+, and two equivalent Sn3+ atoms. In the fourth S2- site, S2- is bonded to two equivalent Fe3+, one Ag1+, and one Sn3+ atom to form a mixture of distorted corner and edge-sharing SFe2AgSn trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3(SnAs2)2 by Materials Project

Sr3Sn2As4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to six As3- atoms to form a mixture of corner and edge-sharing SrAs6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of Sr–As bond distances ranging from 3.21–3.32 Å. In the second Sr2+ site, Sr2+ is bonded to six As3- atoms to form a mixture of corner and edge-sharing SrAs6 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are a spread of Sr–As bond distances ranging from 3.22–3.36 Å. In the third Sr2+ site, Sr2+ is bonded to six As3- atoms to form a mixture of corner and edge-sharing SrAs6 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. There are a spread of Sr–As bond distances ranging from 3.16–3.36 Å. There are two inequivalent Sn3+ sites. In the first Sn3+ site, Sn3+ is bonded in a trigonal non-coplanar geometry to three As3- atoms. There are a spread of Sn–As bond distances ranging from 2.60–2.71 Å. In the second Sn3+ site, Sn3+ is bonded in a trigonal non-coplanar geometry to three As3- atoms. There are a spread of Sn–As bond distances ranging from 2.66–2.69 Å. There are four inequivalent As3- sites. In the first As3- site, As3- is bonded to four Sr2+ and two equivalent Sn3+ atoms to form a mixture of corner and edge-sharing AsSr4Sn2 octahedra. The corner-sharing octahedra tilt angles range from 6–88°. In the second As3- site, As3- is bonded to five Sr2+ and one Sn3+ atom to form a mixture of corner and edge-sharing AsSr5Sn octahedra. The corner-sharing octahedra tilt angles range from 3–82°. In the third As3- site, As3- is bonded to four Sr2+ and two Sn3+ atoms to form a mixture of corner and edge-sharing AsSr4Sn2 octahedra. The corner-sharing octahedra tilt angles range from 5–89°. In the fourth As3- site, As3- is bonded to five Sr2+ and one Sn3+ atom to form a mixture of corner and edge-sharing AsSr5Sn octahedra. The corner-sharing octahedra tilt angles range from 3–88°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg(SnO2)2 by Materials Project

Mg(SnO2)2 is Spinel-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are six inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with three MgO6 octahedra and corners with six SnO6 octahedra. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of Mg–O bond distances ranging from 2.03–2.46 Å. In the second 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 2.23–2.27 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent 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 2.06–2.30 Å. In the fourth 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 2.18–2.25 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 two shorter (2.10 Å) and four longer (2.23 Å) Mg–O bond lengths. In the sixth 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 2.11–2.37 Å. There are nine 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, 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 2.07–2.21 Å. In the second 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 56–68°. There are a spread of Sn–O bond distances ranging from 2.19–2.63 Å. In the third 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 2.31–2.75 Å. In the fourth 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 2.09–2.15 Å. In the fifth 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 59–66°. There are a spread of Sn–O bond distances ranging from 2.22–2.57 Å. In the sixth 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 2.07–2.18 Å. In the seventh 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 2.20–2.52 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 57–69°. There are a spread of Sn–O bond distances ranging from 2.20–2.48 Å. In the ninth 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 2.12–2.75 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two Sn3+ atoms. In the second O2- site, O2- is bonded to one Mg2+ and three Sn3+ atoms to form distorted corner-sharing OMgSn3 tetrahedra. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Sn3+ atoms. In the fourth O2- site, O2- is bonded to two Mg2+ and two Sn3+ atoms to form OMg2Sn2 tetrahedra that share corners with twelve OMgSn3 tetrahedra and edges with three OMg2Sn2 tetrahedra. In the fifth 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 sixth O2- site, O2- is bonded to one Mg2+ and three Sn3+ atoms to form a mixture of distorted edge and corner-sharing OMgSn3 tetrahedra. In the seventh O2- site, O2- is bonded to two Mg2+ and two Sn3+ atoms to form a mixture of distorted edge and corner-sharing OMg2Sn2 tetrahedra. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Mg2+ and three Sn3+ atoms. In the ninth O2- site, O2- is bonded to one Mg2+ and three Sn3+ atoms to form distorted OMgSn3 tetrahedra that share corners with twelve OMgSn3 tetrahedra and edges with three OMg2Sn2 tetrahedra. In the tenth O2- site, O2- is bonded to two Mg2+ and two Sn3+ atoms to form distorted OMg2Sn2 tetrahedra that share corners with eight OMgSn3 tetrahedra, a cornercorner with one OSn4 trigonal pyramid, and edges with two OMg2Sn2 tetrahedra. In the eleventh O2- site, O2- is bonded to one Mg2+ and three Sn3+ atoms to form a mixture of edge and corner-sharing OMgSn3 tetrahedra. In the twelfth O2- site, O2- is bonded to two Mg2+ and two Sn3+ atoms to form distorted OMg2Sn2 tetrahedra that share corners with twelve OMg2Sn2 tetrahedra and edges with three OMgSn3 tetrahedra. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two equivalent Sn3+ atoms. In the fourteenth O2- site, O2- is bonded to one Mg2+ and three Sn3+ atoms to form distorted OMgSn3 tetrahedra that share corners with twelve OMg2Sn2 tetrahedra and edges with three OMgSn3 tetrahedra. In the fifteenth O2- site, O2- is bonded to one Mg2+ and three Sn3+ atoms to form OMgSn3 tetrahedra that share corners with eight OMgSn3 tetrahedra, corners with two equivalent OSn4 trigonal pyramids, and edges with two equivalent OMg2Sn2 tetrahedra. In the sixteenth O2- site, O2- is bonded to four Sn3+ atoms to form distorted OSn4 trigonal pyramids that share corners with four OMg2Sn2 tetrahedra and an edgeedge with one OMgSn3 tetrahedra. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+ and three Sn3+ atoms. In the eighteenth O2- site, O2- is bonded to one Mg2+ and three Sn3+ atoms to form distorted OMgSn3 tetrahedra that share corners with nine OMg2Sn2 tetrahedra and an edgeedge with one OSn4 trigonal pyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3(SnP2)2 by Materials Project

Ba3(SnP2)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to six P3- atoms to form a mixture of edge and corner-sharing BaP6 octahedra. The corner-sharing octahedra tilt angles range from 1–11°. There are a spread of Ba–P bond distances ranging from 3.26–3.39 Å. In the second Ba2+ site, Ba2+ is bonded to six P3- atoms to form a mixture of edge and corner-sharing BaP6 octahedra. The corner-sharing octahedra tilt angles range from 8–11°. There are a spread of Ba–P bond distances ranging from 3.29–3.46 Å. In the third Ba2+ site, Ba2+ is bonded to six P3- atoms to form a mixture of edge and corner-sharing BaP6 octahedra. The corner-sharing octahedra tilt angles range from 1–11°. There are a spread of Ba–P bond distances ranging from 3.23–3.42 Å. There are two inequivalent Sn3+ sites. In the first Sn3+ site, Sn3+ is bonded in a trigonal non-coplanar geometry to three P3- atoms. There are two shorter (2.53 Å) and one longer (2.64 Å) Sn–P bond lengths. In the second Sn3+ site, Sn3+ is bonded in a trigonal non-coplanar geometry to three P3- atoms. There are a spread of Sn–P bond distances ranging from 2.57–2.59 Å. There are four inequivalent P3- sites. In the first P3- site, P3- is bonded to four Ba2+ and two equivalent Sn3+ atoms to form a mixture of edge and corner-sharing PBa4Sn2 octahedra. The corner-sharing octahedra tilt angles range from 3–90°. In the second P3- site, P3- is bonded to five Ba2+ and one Sn3+ atom to form a mixture of edge and corner-sharing PBa5Sn octahedra. The corner-sharing octahedra tilt angles range from 4–84°. In the third P3- site, P3- is bonded to four Ba2+ and two Sn3+ atoms to form a mixture of edge and corner-sharing PBa4Sn2 octahedra. The corner-sharing octahedra tilt angles range from 3–78°. In the fourth P3- site, P3- is bonded to five Ba2+ and one Sn3+ atom to form a mixture of edge and corner-sharing PBa5Sn octahedra. The corner-sharing octahedra tilt angles range from 4–90°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn(SnO2)2 by Materials Project

ZnSn2O4 is Spinel-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are six inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three ZnO6 octahedra and corners with nine SnO6 octahedra. The corner-sharing octahedra tilt angles range from 53–62°. There are a spread of Zn–O bond distances ranging from 1.99–2.54 Å. In the second Zn2+ site, Zn2+ is bonded to six O2- atoms to form distorted ZnO6 octahedra that share corners with six SnO4 tetrahedra, edges with two ZnO6 octahedra, and edges with four SnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.24–2.35 Å. In the third Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with two equivalent ZnO4 tetrahedra, corners with three SnO4 tetrahedra, an edgeedge with one ZnO6 octahedra, and edges with five SnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.03–2.37 Å. In the fourth Zn2+ site, Zn2+ is bonded to six O2- atoms to form distorted ZnO6 octahedra that share corners with six SnO4 tetrahedra, edges with two ZnO6 octahedra, and edges with four SnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.21–2.31 Å. In the fifth Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six SnO4 tetrahedra, edges with two ZnO6 octahedra, and edges with four equivalent SnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.11–2.26 Å. In the sixth Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share a cornercorner with one ZnO4 tetrahedra, corners with three SnO4 tetrahedra, an edgeedge with one ZnO6 octahedra, and edges with five SnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.12–2.46 Å. There are nine 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 ZnO4 tetrahedra, corners with three SnO4 tetrahedra, edges with three ZnO6 octahedra, and edges with three SnO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.08–2.21 Å. In the second Sn3+ site, Sn3+ is bonded to four O2- atoms to form SnO4 tetrahedra that share corners with six ZnO6 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 2.19–2.68 Å. In the third Sn3+ site, Sn3+ is bonded to six O2- atoms to form distorted SnO6 octahedra that share corners with three equivalent ZnO4 tetrahedra, edges with two ZnO6 octahedra, and edges with four SnO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.32–2.68 Å. In the fourth 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 ZnO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.10–2.15 Å. In the fifth Sn3+ site, Sn3+ is bonded to four O2- atoms to form SnO4 tetrahedra that share corners with six ZnO6 octahedra and corners with six SnO6 octahedra. The corner-sharing octahedra tilt angles range from 58–68°. There are a spread of Sn–O bond distances ranging from 2.21–2.59 Å. In the sixth Sn3+ site, Sn3+ is bonded to six O2- atoms to form SnO6 octahedra that share a cornercorner with one ZnO4 tetrahedra, corners with three SnO4 tetrahedra, edges with three ZnO6 octahedra, and edges with three SnO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.08–2.15 Å. In the seventh Sn3+ site, Sn3+ is bonded to four O2- atoms to form SnO4 tetrahedra that share corners with six ZnO6 octahedra and corners with six SnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–71°. There are a spread of Sn–O bond distances ranging from 2.19–2.53 Å. In the eighth Sn3+ site, Sn3+ is bonded to four O2- atoms to form SnO4 tetrahedra that share corners with six ZnO6 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 2.21–2.48 Å. In the ninth 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 2.14–2.76 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Zn2+ and two Sn3+ atoms. In the second O2- site, O2- is bonded to one Zn2+ and three Sn3+ atoms to form distorted corner-sharing OZnSn3 tetrahedra. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Zn2+ and three Sn3+ atoms. In the fourth O2- site, O2- is bonded to two Zn2+ and two Sn3+ atoms to form distorted OZn2Sn2 tetrahedra that share corners with twelve OZnSn3 tetrahedra and edges with three OZn2Sn2 tetrahedra. In the fifth O2- site, O2- is bonded to one Zn2+ and three Sn3+ atoms to form distorted OZnSn3 tetrahedra that share corners with eight OZnSn3 tetrahedra and edges with two equivalent OZn2Sn2 tetrahedra. In the sixth O2- site, O2- is bonded to one Zn2+ and three Sn3+ atoms to form a mixture of distorted edge and corner-sharing OZnSn3 tetrahedra. In the seventh O2- site, O2- is bonded to two Zn2+ and two Sn3+ atoms to form a mixture of distorted edge and corner-sharing OZn2Sn2 tetrahedra. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Zn2+ and three Sn3+ atoms. In the ninth O2- site, O2- is bonded to one Zn2+ and three Sn3+ atoms to form distorted OZnSn3 tetrahedra that share corners with twelve OZnSn3 tetrahedra and edges with three OZn2Sn2 tetrahedra. In the tenth O2- site, O2- is bonded to two Zn2+ and two Sn3+ atoms to form distorted OZn2Sn2 tetrahedra that share corners with eight OZnSn3 tetrahedra, a cornercorner with one OSn4 trigonal pyramid, and edges with two OZn2Sn2 tetrahedra. In the eleventh O2- site, O2- is bonded to one Zn2+ and three Sn3+ atoms to form a mixture of distorted edge and corner-sharing OZnSn3 tetrahedra. In the twelfth O2- site, O2- is bonded to two Zn2+ and two Sn3+ atoms to form distorted OZn2Sn2 tetrahedra that share corners with twelve OZn2Sn2 tetrahedra and edges with three OZnSn3 tetrahedra. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Zn2+ and two equivalent Sn3+ atoms. In the fourteenth O2- site, O2- is bonded to one Zn2+ and three Sn3+ atoms to form distorted OZnSn3 tetrahedra that share corners with twelve OZn2Sn2 tetrahedra and edges with three OZnSn3 tetrahedra. In the fifteenth O2- site, O2- is bonded to one Zn2+ and three Sn3+ atoms to form OZnSn3 tetrahedra that share corners with eight OZnSn3 tetrahedra, corners with two equivalent OSn4 trigonal pyramids, and edges with two equivalent OZn2Sn2 tetrahedra. In the sixteenth O2- site, O2- is bonded to four Sn3+ atoms to form distorted OSn4 trigonal pyramids that share corners with four OZn2Sn2 tetrahedra and an edgeedge with one OZnSn3 tetrahedra. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to one Zn2+ and three Sn3+ atoms. In the eighteenth O2- site, O2- is bonded to one Zn2+ and three Sn3+ atoms to form distorted OZnSn3 tetrahedra that share corners with nine OZn2Sn2 tetrahedra and an edgeedge with one OSn4 trigonal pyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Sn(PO4)2 by Materials Project

Li3Sn(PO4)2 crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are five 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 1.90–2.29 Å. In the second Li1+ site, Li1+ is bonded in a trigonal non-coplanar geometry to three equivalent O2- atoms. All Li–O bond lengths are 1.88 Å. In the third Li1+ site, Li1+ is bonded in a trigonal non-coplanar geometry to three equivalent O2- atoms. All Li–O bond lengths are 1.88 Å. In the fourth Li1+ site, Li1+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. All Li–O bond lengths are 1.97 Å. In the fifth Li1+ site, Li1+ is bonded in a distorted trigonal non-coplanar geometry to six O2- atoms. There are three shorter (1.89 Å) and three longer (2.70 Å) Li–O bond lengths. There are three inequivalent Sn3+ sites. In the first Sn3+ site, Sn3+ is bonded in a 3-coordinate geometry to three equivalent O2- atoms. All Sn–O bond lengths are 2.30 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 three shorter (2.24 Å) and three longer (2.36 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 PO4 tetrahedra. There are three shorter (2.08 Å) and three longer (2.12 Å) Sn–O bond lengths. 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 two SnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two SnO6 octahedra. The corner-sharing octahedra tilt angles range from 42–51°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to 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 4-coordinate geometry to three Li1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Sn3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Sn3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+, one Sn3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sn2As2H22C7(ClO2)2 by Materials Project

C2H3Sn2AsH8(CO)4CAsH6Cl(H2)2HCl crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one ethylene molecule, one hydrochloric acid molecule, two hydrogen molecules, one CAsH6Cl cluster, and one Sn2AsH8(CO)4 cluster. In the CAsH6Cl cluster, C+1.71- is bonded in a distorted water-like geometry to one As3-, two H1+, and one Cl1- atom. The C–As bond length is 1.97 Å. Both C–H bond lengths are 1.10 Å. The C–Cl bond length is 2.23 Å. As3- is bonded in a distorted T-shaped geometry to one C+1.71- and two H1+ atoms. Both As–H bond lengths are 1.55 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+1.71- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one As3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one As3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one Cl1- atom. The H–Cl bond length is 1.30 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one Cl1- atom. The H–Cl bond length is 1.58 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.71- atom. Cl1- is bonded in a distorted T-shaped geometry to one C+1.71- and two H1+ atoms. In the Sn2AsH8(CO)4 cluster, there are two inequivalent Sn3+ sites. In the first Sn3+ site, Sn3+ is bonded in a distorted tetrahedral geometry to two C+1.71- and two O2- atoms. There are one shorter (2.18 Å) and one longer (2.32 Å) Sn–C bond lengths. There are one shorter (2.01 Å) and one longer (2.20 Å) Sn–O bond lengths. In the second Sn3+ site, Sn3+ is bonded in a 4-coordinate geometry to two C+1.71- and two O2- atoms. There are one shorter (2.15 Å) and one longer (2.48 Å) Sn–C bond lengths. There are one shorter (2.04 Å) and one longer (2.29 Å) Sn–O bond lengths. There are four inequivalent C+1.71- sites. In the first C+1.71- site, C+1.71- is bonded in a distorted bent 120 degrees geometry to one Sn3+, one H1+, and one O2- atom. The C–H bond length is 1.11 Å. The C–O bond length is 1.22 Å. In the second C+1.71- site, C+1.71- is bonded in a distorted trigonal non-coplanar geometry to one Sn3+ and three H1+ atoms. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. In the third C+1.71- site, C+1.71- is bonded in a distorted trigonal planar geometry to one Sn3+ and two H1+ atoms. There is one shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. In the fourth C+1.71- site, C+1.71- is bonded in a distorted bent 120 degrees geometry to one Sn3+, one As3-, one H1+, and one O2- atom. The C–As bond length is 2.04 Å. The C–H bond length is 1.11 Å. The C–O bond length is 1.28 Å. As3- is bonded in a 3-coordinate geometry to one C+1.71-, one H1+, and one O2- atom. The As–H bond length is 1.56 Å. The As–O bond length is 1.88 Å. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+1.71- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+1.71- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+1.71- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.71- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.71- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.71- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+1.71- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one As3- atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two Sn3+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.71- atom. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to two Sn3+ and one As3- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+1.71- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3Si4(SnO7)2 by Materials Project

Ca3Si4(SnO7)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.68 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.79 Å. There are two inequivalent Sn3+ sites. In the first Sn3+ site, Sn3+ is bonded to six O2- atoms to form distorted SnO6 octahedra that share corners with four SiO4 tetrahedra and edges with two equivalent SnO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.28–2.55 Å. In the second Sn3+ site, Sn3+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with four SiO4 tetrahedra and edges with two equivalent SnO6 octahedra. There are a spread of Sn–O bond distances ranging from 1.97–2.26 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two SnO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of Si–O bond distances ranging from 1.61–1.69 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two SnO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–77°. There are a spread of Si–O bond distances ranging from 1.60–1.71 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one Sn3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Sn3+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Sn3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two Sn3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and two Si4+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and two Si4+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ca2+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2Tl2Zn3(SnO3)4 by Materials Project

(BaTlSnO4)2Zn(ZnSnO2)2 crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two BaTlSnO4 sheets oriented in the (0, 0, 1) direction; four ZnSnO2 sheets oriented in the (0, 0, 1) direction; and two zinc molecules. In each BaTlSnO4 sheet, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.13 Å. Tl1+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TlO6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of Tl–O bond distances ranging from 2.02–2.79 Å. Sn3+ is bonded in a distorted see-saw-like geometry to four equivalent O2- atoms. All Sn–O bond lengths are 2.10 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent Sn3+ atoms. In the second O2- site, O2- is bonded to one Ba2+ and five equivalent Tl1+ atoms to form a mixture of distorted edge and corner-sharing OBaTl5 octahedra. The corner-sharing octahedral tilt angles are 9°. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Ba2+ and one Tl1+ atom. In each ZnSnO2 sheet, Zn2+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. All Zn–O bond lengths are 2.04 Å. Sn3+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Sn–O bond lengths are 2.26 Å. O2- is bonded in a distorted see-saw-like geometry to two equivalent Zn2+ and two equivalent Sn3+ atoms.

36 MATERIALS SCIENCE↗