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DOE OSTI2020

Materials Data on LiSn(PO3)4 by Materials Project

LiSn(PO3)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.58 Å. Sn3+ is bonded to seven O2- atoms to form distorted SnO7 pentagonal bipyramids that share corners with seven PO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.18–2.49 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 corners with two equivalent SnO7 pentagonal bipyramids and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent SnO7 pentagonal bipyramids and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SnO7 pentagonal bipyramid and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent SnO7 pentagonal bipyramids and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Sn3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, one Sn3+, 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 T-shaped geometry to two equivalent Li1+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. 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 2-coordinate geometry to one Sn3+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Sn3+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Sn3+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to one Sn3+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(SnO2)2 by Materials Project

Ca(SnO2)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–3.02 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–3.01 Å. In the third Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–3.03 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–3.03 Å. There are eight inequivalent Sn3+ sites. In the first Sn3+ site, Sn3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing SnO6 octahedra. The corner-sharing octahedra tilt angles range from 13–62°. There are a spread of Sn–O bond distances ranging from 2.31–2.72 Å. In the second Sn3+ site, Sn3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing SnO6 octahedra. The corner-sharing octahedra tilt angles range from 13–61°. There are a spread of Sn–O bond distances ranging from 2.30–2.71 Å. In the third Sn3+ site, Sn3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing SnO6 octahedra. The corner-sharing octahedra tilt angles range from 13–61°. There are a spread of Sn–O bond distances ranging from 2.31–2.72 Å. In the fourth Sn3+ site, Sn3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing SnO6 octahedra. The corner-sharing octahedra tilt angles range from 13–61°. There are a spread of Sn–O bond distances ranging from 2.07–2.20 Å. In the fifth Sn3+ site, Sn3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing SnO6 octahedra. The corner-sharing octahedra tilt angles range from 13–61°. There are a spread of Sn–O bond distances ranging from 2.07–2.20 Å. In the sixth Sn3+ site, Sn3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing SnO6 octahedra. The corner-sharing octahedra tilt angles range from 13–62°. There are a spread of Sn–O bond distances ranging from 2.07–2.20 Å. In the seventh Sn3+ site, Sn3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing SnO6 octahedra. The corner-sharing octahedra tilt angles range from 13–62°. There are a spread of Sn–O bond distances ranging from 2.07–2.20 Å. In the eighth Sn3+ site, Sn3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing SnO6 octahedra. The corner-sharing octahedra tilt angles range from 13–62°. There are a spread of Sn–O bond distances ranging from 2.32–2.72 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+ and three Sn3+ atoms to form distorted OCa2Sn3 square pyramids that share corners with five OCa2Sn2 tetrahedra, corners with two equivalent OCa2Sn3 trigonal bipyramids, edges with two equivalent OCa2Sn3 square pyramids, an edgeedge with one OCa2Sn2 tetrahedra, and edges with three OCa2Sn3 trigonal bipyramids. In the second O2- site, O2- is bonded to two equivalent Ca2+ and three Sn3+ atoms to form distorted OCa2Sn3 trigonal bipyramids that share corners with two equivalent OCa2Sn3 square pyramids, corners with five OCa2Sn2 tetrahedra, edges with three OCa2Sn3 square pyramids, an edgeedge with one OCa2Sn2 tetrahedra, and edges with two equivalent OCa2Sn3 trigonal bipyramids. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Ca2+ and four Sn3+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Ca2+ and three Sn3+ atoms to form distorted OCa2Sn3 square pyramids that share corners with five OCa2Sn2 tetrahedra, corners with two equivalent OCa2Sn3 trigonal bipyramids, edges with two equivalent OCa2Sn3 square pyramids, an edgeedge with one OCa2Sn2 tetrahedra, and edges with three OCa2Sn3 trigonal bipyramids. In the fifth O2- site, O2- is bonded to two equivalent Ca2+ and three Sn3+ atoms to form distorted OCa2Sn3 trigonal bipyramids that share corners with two equivalent OCa2Sn3 square pyramids, corners with five OCa2Sn2 tetrahedra, edges with three OCa2Sn3 square pyramids, an edgeedge with one OCa2Sn2 tetrahedra, and edges with two equivalent OCa2Sn3 trigonal bipyramids. In the sixth O2- site, O2- is bonded to two equivalent Ca2+ and two Sn3+ atoms to form OCa2Sn2 tetrahedra that share corners with five OCa2Sn3 square pyramids, corners with two equivalent OCa2Sn2 tetrahedra, corners with five OCa2Sn3 trigonal bipyramids, an edgeedge with one OCa2Sn3 square pyramid, and an edgeedge with one OCa2Sn3 trigonal bipyramid. In the seventh O2- site, O2- is bonded to two equivalent Ca2+ and three Sn3+ atoms to form distorted OCa2Sn3 trigonal bipyramids that share corners with two equivalent OCa2Sn3 square pyramids, corners with five OCa2Sn2 tetrahedra, edges with three OCa2Sn3 square pyramids, an edgeedge with one OCa2Sn2 tetrahedra, and edges with two equivalent OCa2Sn3 trigonal bipyramids. In the eighth O2- site, O2- is bonded to two equivalent Ca2+ and two Sn3+ atoms to form OCa2Sn2 tetrahedra that share corners with five OCa2Sn3 square pyramids, corners with two equivalent OCa2Sn2 tetrahedra, corners with five OCa2Sn3 trigonal bipyramids, an edgeedge with one OCa2Sn3 square pyramid, and an edgeedge with one OCa2Sn3 trigonal bipyramid. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Ca2+ and four Sn3+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ca2+ and four Sn3+ atoms. In the eleventh O2- site, O2- is bonded to two equivalent Ca2+ and three Sn3+ atoms to form distorted OCa2Sn3 trigonal bipyramids that share corners with two equivalent OCa2Sn3 square pyramids, corners with five OCa2Sn2 tetrahedra, edges with three OCa2Sn3 square pyramids, an edgeedge with one OCa2Sn2 tetrahedra, and edges with two equivalent OCa2Sn3 trigonal bipyramids. In the twelfth O2- site, O2- is bonded to two equivalent Ca2+ and two Sn3+ atoms to form OCa2Sn2 tetrahedra that share corners with five OCa2Sn3 square pyramids, corners with two equivalent OCa2Sn2 tetrahedra, corners with five OCa2Sn3 trigonal bipyramids, an edgeedge with one OCa2Sn3 square pyramid, and an edgeedge with one OCa2Sn3 trigonal bipyramid. In the thirteenth O2- site, O2- is bonded to two equivalent Ca2+ and two Sn3+ atoms to form OCa2Sn2 tetrahedra that share corners with five OCa2Sn3 square pyramids, corners with two equivalent OCa2Sn2 tetrahedra, corners with five OCa2Sn3 trigonal bipyramids, an edgeedge with one OCa2Sn3 square pyramid, and an edgeedge with one OCa2Sn3 trigonal bipyramid. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ca2+ and four Sn3+ atoms. In the fifteenth O2- site, O2- is bonded to two equivalent Ca2+ and three Sn3+ atoms to form distorted OCa2Sn3 square pyramids that share corners with five OCa2Sn2 tetrahedra, corners with two equivalent OCa2Sn3 trigonal bipyramids, edges with two equivalent OCa2Sn3 square pyramids, an edgeedge with one OCa2Sn2 tetrahedra, and edges with three OCa2Sn3 trigonal bipyramids. In the sixteenth O2- site, O2- is bonded to two equivalent Ca2+ and three Sn3+ atoms to form distorted OCa2Sn3 square pyramids that share corners with five OCa2Sn2 tetrahedra, corners with two equivalent OCa2Sn3 trigonal bipyramids, edges with two equivalent OCa2Sn3 square pyramids, an edgeedge with one OCa2Sn2 tetrahedra, and edges with three OCa2Sn3 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiSn(PO3)4 by Materials Project

LiSn(PO3)4 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one LiSn(PO3)4 sheet oriented in the (0, -1, 1) direction. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.54–2.34 Å. In the second Li1+ site, Li1+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.53–2.31 Å. There are two inequivalent Sn3+ sites. In the first Sn3+ site, Sn3+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Sn–O bond distances ranging from 1.62–2.35 Å. In the second Sn3+ site, Sn3+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Sn–O bond distances ranging from 1.65–2.32 Å. There are eight inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.41–1.56 Å. In the second P5+ site, P5+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.22–2.13 Å. In the third P5+ site, P5+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.07–2.16 Å. In the fourth P5+ site, P5+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.12–2.30 Å. In the fifth P5+ site, P5+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.13–2.30 Å. In the sixth P5+ site, P5+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of P–O bond distances ranging from 1.07–2.49 Å. In the seventh P5+ site, P5+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.20–2.14 Å. In the eighth P5+ site, P5+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.40–1.57 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Sn3+ and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Sn3+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Sn3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the tenth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to two P5+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sn3+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sn3+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to three P5+ atoms. In the fifteenth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the sixteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted water-like geometry to one Sn3+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the twentieth O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the twenty-first O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the twenty-second O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the twenty-third O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Sn3+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sn3+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ag2SnBiS4 by Materials Project

Ag2SnBiS4 is alpha Po-derived structured and crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to six S2- atoms to form AgS6 octahedra that share corners with two equivalent SnS6 octahedra, corners with four equivalent AgS6 octahedra, edges with four equivalent AgS6 octahedra, edges with four equivalent SnS6 octahedra, and edges with four equivalent BiS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.79 Å) and two longer (2.87 Å) Ag–S bond lengths. In the second Ag1+ site, Ag1+ is bonded to six S2- atoms to form AgS6 octahedra that share corners with two equivalent BiS6 octahedra, corners with four equivalent AgS6 octahedra, edges with four equivalent AgS6 octahedra, edges with four equivalent SnS6 octahedra, and edges with four equivalent BiS6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are four shorter (2.79 Å) and two longer (2.82 Å) Ag–S bond lengths. Sn3+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with two equivalent AgS6 octahedra, corners with four equivalent SnS6 octahedra, edges with four equivalent BiS6 octahedra, and edges with eight AgS6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sn–S bond lengths are 2.79 Å. Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share corners with two equivalent AgS6 octahedra, corners with four equivalent BiS6 octahedra, edges with four equivalent SnS6 octahedra, and edges with eight AgS6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are four shorter (2.79 Å) and two longer (2.84 Å) Bi–S bond lengths. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded to three Ag1+, two equivalent Sn3+, and one Bi3+ atom to form SAg3Sn2Bi octahedra that share corners with six SAg3Sn2Bi octahedra and edges with twelve SAg3SnBi2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second S2- site, S2- is bonded to three Ag1+, one Sn3+, and two equivalent Bi3+ atoms to form SAg3SnBi2 octahedra that share corners with six SAg3SnBi2 octahedra and edges with twelve SAg3Sn2Bi octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the third S2- site, S2- is bonded to three Ag1+, two equivalent Sn3+, and one Bi3+ atom to form a mixture of corner and edge-sharing SAg3Sn2Bi octahedra. The corner-sharing octahedral tilt angles are 0°. The S–Bi bond length is 2.84 Å. In the fourth S2- site, S2- is bonded to three Ag1+, two equivalent Sn3+, and one Bi3+ atom to form a mixture of corner and edge-sharing SAg3Sn2Bi octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.79 Å) and one longer (2.82 Å) S–Ag bond lengths. Both S–Sn bond lengths are 2.79 Å. In the fifth S2- site, S2- is bonded to three Ag1+, one Sn3+, and two equivalent Bi3+ atoms to form SAg3SnBi2 octahedra that share corners with six SAg3SnBi2 octahedra and edges with twelve SAg3Sn2Bi octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are two shorter (2.79 Å) and one longer (2.87 Å) S–Ag bond lengths. Both S–Bi bond lengths are 2.79 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(SnO2)2 by Materials Project

Ca(SnO2)2 is Ilmenite-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are six inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to four O2- atoms to form CaO4 tetrahedra that share corners with three CaO6 octahedra and corners with nine SnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–69°. There are a spread of Ca–O bond distances ranging from 2.23–2.50 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share corners with six SnO4 tetrahedra, edges with two CaO6 octahedra, and edges with four SnO6 octahedra. There are two shorter (2.39 Å) and four longer (2.44 Å) Ca–O bond lengths. In the third Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share corners with two equivalent CaO4 tetrahedra, corners with four SnO4 tetrahedra, an edgeedge with one CaO6 octahedra, and edges with five SnO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.35–2.42 Å. In the fourth Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share corners with six SnO4 tetrahedra, edges with two CaO6 octahedra, and edges with four SnO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.35–2.44 Å. In the fifth Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share corners with six SnO4 tetrahedra, edges with two CaO6 octahedra, and edges with four equivalent SnO6 octahedra. There are two shorter (2.34 Å) and four longer (2.42 Å) Ca–O bond lengths. In the sixth Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share a cornercorner with one CaO4 tetrahedra, corners with five SnO4 tetrahedra, an edgeedge with one CaO6 octahedra, and edges with five SnO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.33–2.41 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 CaO4 tetrahedra, corners with four SnO4 tetrahedra, edges with three CaO6 octahedra, and edges with three SnO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.09–2.19 Å. In the second Sn3+ site, Sn3+ is bonded to four O2- atoms to form distorted SnO4 tetrahedra that share corners with six CaO6 octahedra and corners with six SnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–74°. There are a spread of Sn–O bond distances ranging from 2.13–2.71 Å. In the third Sn3+ site, Sn3+ is bonded to six O2- atoms to form distorted SnO6 octahedra that share corners with three equivalent CaO4 tetrahedra, corners with three equivalent SnO4 tetrahedra, edges with two CaO6 octahedra, and edges with four SnO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.29–2.72 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 CaO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.10–2.14 Å. In the fifth Sn3+ site, Sn3+ is bonded to four O2- atoms to form distorted SnO4 tetrahedra that share corners with six CaO6 octahedra and corners with six SnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–74°. There are a spread of Sn–O bond distances ranging from 2.13–2.72 Å. In the sixth Sn3+ site, Sn3+ is bonded to six O2- atoms to form SnO6 octahedra that share a cornercorner with one CaO4 tetrahedra, corners with five SnO4 tetrahedra, edges with three CaO6 octahedra, and edges with three SnO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.10–2.18 Å. In the seventh Sn3+ site, Sn3+ is bonded to four O2- atoms to form distorted SnO4 tetrahedra that share corners with six CaO6 octahedra and corners with six SnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–73°. There are a spread of Sn–O bond distances ranging from 2.13–2.71 Å. In the eighth Sn3+ site, Sn3+ is bonded to four O2- atoms to form distorted SnO4 tetrahedra that share corners with six CaO6 octahedra and corners with six SnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–74°. There are a spread of Sn–O bond distances ranging from 2.14–2.71 Å. In the ninth Sn3+ site, Sn3+ is bonded to four O2- atoms to form distorted SnO4 tetrahedra that share corners with three CaO6 octahedra and corners with nine SnO6 octahedra. The corner-sharing octahedra tilt angles range from 48–75°. There are a spread of Sn–O bond distances ranging from 2.10–2.77 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded to two Ca2+ and two Sn3+ atoms to form distorted OCa2Sn2 tetrahedra that share corners with five OCa2Sn2 tetrahedra, a cornercorner with one OSn4 trigonal pyramid, and an edgeedge with one OCa2Sn2 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+ and three Sn3+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Sn3+ atoms. In the fourth O2- site, O2- is bonded to two Ca2+ and two Sn3+ atoms to form a mixture of distorted corner and edge-sharing OCa2Sn2 tetrahedra. In the fifth O2- site, O2- is bonded to one Ca2+ and three Sn3+ atoms to form a mixture of distorted corner and edge-sharing OCaSn3 tetrahedra. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+ and three Sn3+ atoms. In the seventh O2- site, O2- is bonded to two Ca2+ and two Sn3+ atoms to form distorted OCa2Sn2 tetrahedra that share corners with eight OCa2Sn2 tetrahedra and edges with two OCaSn3 tetrahedra. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+ and three Sn3+ atoms. In the ninth O2- site, O2- is bonded to one Ca2+ and three Sn3+ atoms to form a mixture of distorted corner and edge-sharing OCaSn3 tetrahedra. In the tenth O2- site, O2- is bonded to two Ca2+ and two Sn3+ atoms to form distorted OCa2Sn2 tetrahedra that share corners with five OCa2Sn2 tetrahedra, a cornercorner with one OSn4 trigonal pyramid, and edges with two OCa2Sn2 tetrahedra. In the eleventh O2- site, O2- is bonded to one Ca2+ and three Sn3+ atoms to form a mixture of distorted corner and edge-sharing OCaSn3 tetrahedra. In the twelfth O2- site, O2- is bonded to two Ca2+ and two Sn3+ atoms to form distorted OCa2Sn2 tetrahedra that share corners with nine OCa2Sn2 tetrahedra and edges with two OCaSn3 tetrahedra. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ca2+ and two equivalent Sn3+ atoms. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+ and three Sn3+ atoms. In the fifteenth O2- site, O2- is bonded to one Ca2+ and three Sn3+ atoms to form distorted OCaSn3 tetrahedra that share corners with five OCa2Sn2 tetrahedra, corners with two equivalent OSn4 trigonal pyramids, and edges with two equivalent OCa2Sn2 tetrahedra. In the sixteenth O2- site, O2- is bonded to four Sn3+ atoms to form distorted corner-sharing OSn4 trigonal pyramids. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+ and three Sn3+ atoms. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+ and three Sn3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(SnO2)2 by Materials Project

Ca(SnO2)2 is beta indium sulfide-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are eight inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to four O2- atoms to form CaO4 tetrahedra that share corners with three CaO6 octahedra and corners with six SnO6 octahedra. The corner-sharing octahedra tilt angles range from 53–65°. There are a spread of Ca–O bond distances ranging from 2.26–2.56 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with three CaO4 tetrahedra and edges with four equivalent SnO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.30–2.41 Å. In the third Ca2+ site, Ca2+ is bonded to four O2- atoms to form CaO4 tetrahedra that share corners with three CaO6 octahedra and corners with six SnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–67°. There are a spread of Ca–O bond distances ranging from 2.25–2.52 Å. In the fourth Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share corners with two equivalent CaO4 tetrahedra, corners with three SnO4 tetrahedra, an edgeedge with one CaO6 octahedra, and edges with four equivalent SnO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.31–2.41 Å. In the fifth Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share corners with five SnO4 tetrahedra, edges with two CaO6 octahedra, and edges with four equivalent SnO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.31–2.43 Å. In the sixth Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share corners with six SnO4 tetrahedra, edges with two CaO6 octahedra, and edges with four SnO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.41–2.47 Å. In the seventh Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share a cornercorner with one CaO4 tetrahedra, a cornercorner with one SnO4 tetrahedra, an edgeedge with one CaO6 octahedra, and edges with four equivalent SnO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.32–2.40 Å. In the eighth Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share corners with three equivalent SnO4 tetrahedra, edges with two CaO6 octahedra, and edges with four SnO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.37–2.47 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 three CaO4 tetrahedra, edges with two equivalent CaO6 octahedra, and edges with two equivalent SnO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.07–2.19 Å. In the second Sn3+ site, Sn3+ is bonded in a 6-coordinate geometry to three O2- atoms. There are two shorter (2.24 Å) and one longer (2.32 Å) Sn–O bond lengths. In the third Sn3+ site, Sn3+ is bonded to four O2- atoms to form distorted SnO4 tetrahedra that share corners with six CaO6 octahedra and corners with six SnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–74°. There are a spread of Sn–O bond distances ranging from 2.14–2.80 Å. In the fourth Sn3+ site, Sn3+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent CaO4 tetrahedra, corners with three SnO4 tetrahedra, edges with two equivalent SnO6 octahedra, and edges with three CaO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.08–2.22 Å. In the fifth Sn3+ site, Sn3+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are two shorter (2.09 Å) and one longer (2.32 Å) Sn–O bond lengths. In the sixth Sn3+ site, Sn3+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are two shorter (2.13 Å) and one longer (2.59 Å) Sn–O bond lengths. In the seventh Sn3+ site, Sn3+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with five SnO4 tetrahedra, edges with two equivalent SnO6 octahedra, and edges with four CaO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.10–2.15 Å. In the eighth Sn3+ site, Sn3+ is bonded to four O2- atoms to form distorted SnO4 tetrahedra that share corners with six CaO6 octahedra and corners with six SnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–74°. There are a spread of Sn–O bond distances ranging from 2.15–2.74 Å. In the ninth Sn3+ site, Sn3+ is bonded to six O2- atoms to form SnO6 octahedra that share a cornercorner with one CaO4 tetrahedra, a cornercorner with one SnO4 tetrahedra, edges with two equivalent SnO6 octahedra, and edges with three CaO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.10–2.19 Å. In the tenth Sn3+ site, Sn3+ is bonded to four O2- atoms to form distorted SnO4 tetrahedra that share corners with six CaO6 octahedra and corners with six SnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–75°. There are a spread of Sn–O bond distances ranging from 2.15–2.76 Å. In the eleventh Sn3+ site, Sn3+ is bonded in a 6-coordinate geometry to three O2- atoms. There are two shorter (2.24 Å) and one longer (2.28 Å) Sn–O bond lengths. In the twelfth Sn3+ site, Sn3+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are two shorter (2.09 Å) and one longer (2.34 Å) Sn–O bond lengths. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded to two Ca2+ and two Sn3+ atoms to form a mixture of distorted edge and corner-sharing OCa2Sn2 tetrahedra. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ca2+ and two equivalent Sn3+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+ and three Sn3+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Sn3+ atoms. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Ca2+ and two Sn3+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two Sn3+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and three Sn3+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ca2+ and two equivalent Sn3+ atoms. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Sn3+ atoms. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Ca2+ and two Sn3+ atoms. In the eleventh O2- site, O2- is bonded to one Ca2+ and three Sn3+ atoms to form distorted OCaSn3 trigonal pyramids that share corners with three OCaSn3 tetrahedra and edges with two equivalent OCa2Sn2 tetrahedra. In the twelfth O2- site, O2- is bonded to two Ca2+ and two Sn3+ atoms to form distorted OCa2Sn2 tetrahedra that share corners with two OCaSn3 tetrahedra, a cornercorner with one OCaSn3 trigonal pyramid, an edgeedge with one OCa2Sn2 tetrahedra, and an edgeedge with one OCaSn3 trigonal pyramid. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two equivalent Sn3+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ca2+ and two equivalent Sn3+ atoms. In the fifteenth O2- site, O2- is bonded to one Ca2+ and three Sn3+ atoms to form distorted corner-sharing OCaSn3 tetrahedra. In the sixteenth O2- site, O2- is bonded to one Ca2+ and three Sn3+ atoms to form distorted OCaSn3 tetrahedra that share corners with seven OCaSn3 tetrahedra and edges with two equivalent OCa2Sn2 tetrahedra. In the seventeenth O2- site, O2- is bonded to two Ca2+ and two Sn3+ atoms to form a mixture of distorted edge and corner-sharing OCa2Sn2 tetrahedra. In the eighteenth O2- site, O2- is bonded to two Ca2+ and two Sn3+ atoms to form a mixture of distorted edge and corner-sharing OCa2Sn2 tetrahedra. In the nineteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ca2+ and two equivalent Sn3+ atoms. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+ and three Sn3+ atoms. In the twenty-first O2- site, O2- is bonded to one Ca2+ and three Sn3+ atoms to form distorted OCaSn3 tetrahedra that share corners with five OCaSn3 tetrahedra and edges with two equivalent OCa2Sn2 tetrahedra. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to three Sn3+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two Sn3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+ and three Sn3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg(SnO2)2 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg(SnO2)2 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn(SnO2)2 by Materials Project

ZnSn2O4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Zn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.70–2.82 Å. There are two inequivalent Sn3+ sites. In the first Sn3+ site, Sn3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing SnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Sn–O bond distances ranging from 2.15–2.24 Å. In the second Sn3+ site, Sn3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing SnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Sn–O bond distances ranging from 2.15–2.20 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Zn2+ and three equivalent Sn3+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Zn2+ and three Sn3+ atoms. In the third O2- site, O2- is bonded to two equivalent Zn2+ and three equivalent Sn3+ atoms to form distorted edge-sharing OZn2Sn3 square pyramids. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to three Sn3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3(SnAs2)2 by Materials Project

Ba3(SnAs2)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 As3- atoms to form a mixture of edge and corner-sharing BaAs6 octahedra. The corner-sharing octahedra tilt angles range from 7–11°. There are a spread of Ba–As bond distances ranging from 3.37–3.53 Å. In the second Ba2+ site, Ba2+ is bonded to six As3- atoms to form a mixture of edge and corner-sharing BaAs6 octahedra. The corner-sharing octahedra tilt angles range from 2–11°. There are a spread of Ba–As bond distances ranging from 3.30–3.50 Å. In the third Ba2+ site, Ba2+ is bonded to six As3- atoms to form a mixture of edge and corner-sharing BaAs6 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. There are a spread of Ba–As bond distances ranging from 3.34–3.57 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 2.63–2.74 Å. In the second Sn3+ site, Sn3+ is bonded in a trigonal non-coplanar geometry to three As3- atoms. There are one shorter (2.69 Å) and two longer (2.71 Å) Sn–As bond lengths. There are four inequivalent As3- sites. In the first As3- site, As3- is bonded to four Ba2+ and two equivalent Sn3+ atoms to form AsBa4Sn2 octahedra that share corners with eight AsBa5Sn octahedra and edges with eight AsBa4Sn2 octahedra. The corner-sharing octahedra tilt angles range from 6–92°. In the second As3- site, As3- is bonded to five Ba2+ and one Sn3+ atom to form a mixture of edge and corner-sharing AsBa5Sn octahedra. The corner-sharing octahedra tilt angles range from 3–92°. In the third As3- site, As3- is bonded to five Ba2+ and one Sn3+ atom to form AsBa5Sn octahedra that share corners with seven AsBa4Sn2 octahedra and edges with ten AsBa5Sn octahedra. The corner-sharing octahedra tilt angles range from 3–83°. In the fourth As3- site, As3- is bonded to four Ba2+ and two Sn3+ atoms to form a mixture of edge and corner-sharing AsBa4Sn2 octahedra. The corner-sharing octahedra tilt angles range from 6–92°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba5(SnS4)2 by Materials Project

Ba5(SnS4)2 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Ba–S bond distances ranging from 3.11–3.49 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.10–3.81 Å. In the third Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten S2- atoms. There are a spread of Ba–S bond distances ranging from 3.25–3.69 Å. There are two inequivalent Sn3+ sites. In the first Sn3+ site, Sn3+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of Sn–S bond distances ranging from 2.69–2.77 Å. In the second Sn3+ site, Sn3+ is bonded in a tetrahedral geometry to four S2- atoms. All Sn–S bond lengths are 2.39 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to five Ba2+ and one Sn3+ atom. In the second S2- site, S2- is bonded to five Ba2+ and one Sn3+ atom to form distorted corner-sharing SBa5Sn octahedra. The corner-sharing octahedra tilt angles range from 1–40°. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four Ba2+ and one Sn3+ atom. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to six Ba2+ and one Sn3+ atom. In the fifth S2- site, S2- is bonded in a 6-coordinate geometry to five Ba2+ and one Sn3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3Si3(SnO6)2 by Materials Project

Ca3Si3(SnO6)2 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Ca2+ is bonded in a distorted body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.46 Å) and four longer (2.56 Å) Ca–O bond lengths. Sn3+ is bonded to six equivalent O2- atoms to form SnO6 octahedra that share corners with six equivalent SiO4 tetrahedra. All Sn–O bond lengths are 2.26 Å. Si4+ is bonded to four equivalent O2- atoms to form SiO4 tetrahedra that share corners with four equivalent SnO6 octahedra. The corner-sharing octahedral tilt angles are 53°. All Si–O bond lengths are 1.67 Å. O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one Sn3+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiSn3(P3O10)2 by Materials Project

LiSn3(P3O10)2 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. Li1+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both Li–O bond lengths are 1.88 Å. There are three inequivalent Sn3+ sites. In the first Sn3+ site, Sn3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.25 Å) and two longer (2.61 Å) Sn–O bond lengths. 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 2.06–2.11 Å. 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 a spread of Sn–O bond distances ranging from 2.18–2.40 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 SnO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–41°. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two SnO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–49°. There are a spread of P–O bond distances ranging from 1.53–1.65 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two SnO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–56°. There are a spread of P–O bond distances ranging from 1.51–1.65 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+, one Sn3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Sn3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn3+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn3+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Sn3+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg3Si3(SnO6)2 by Materials Project

Mg3Si3(SnO6)2 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Mg2+ is bonded in a distorted body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.34 Å) and four longer (2.41 Å) Mg–O bond lengths. Sn3+ is bonded to six equivalent O2- atoms to form SnO6 octahedra that share corners with six equivalent SiO4 tetrahedra. All Sn–O bond lengths are 2.21 Å. Si4+ is bonded to four equivalent O2- atoms to form SiO4 tetrahedra that share corners with four equivalent SnO6 octahedra. The corner-sharing octahedral tilt angles are 57°. All Si–O bond lengths are 1.67 Å. O2- is bonded in a 4-coordinate geometry to two equivalent Mg2+, one Sn3+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn3Si3(SnO6)2 by Materials Project

Zn3Si3(SnO6)2 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Zn2+ is bonded in a distorted body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.37 Å) and four longer (2.55 Å) Zn–O bond lengths. Sn3+ is bonded to six equivalent O2- atoms to form SnO6 octahedra that share corners with six equivalent SiO4 tetrahedra. All Sn–O bond lengths are 2.12 Å. Si4+ is bonded to four equivalent O2- atoms to form SiO4 tetrahedra that share corners with four equivalent SnO6 octahedra. The corner-sharing octahedral tilt angles are 50°. All Si–O bond lengths are 1.68 Å. O2- is bonded in a 4-coordinate geometry to two equivalent Zn2+, one Sn3+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on FeCu6(SnS4)2 by Materials Project

FeCu6(SnS4)2 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Fe3+ is bonded to four equivalent S2- atoms to form FeS4 tetrahedra that share corners with twelve CuS4 tetrahedra and edges with two equivalent SnS4 tetrahedra. All Fe–S bond lengths are 2.41 Å. There are two inequivalent Cu+1.17+ sites. In the first Cu+1.17+ site, Cu+1.17+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with two equivalent FeS4 tetrahedra, corners with two equivalent SnS4 tetrahedra, corners with eight CuS4 tetrahedra, and an edgeedge with one SnS4 tetrahedra. There are two shorter (2.28 Å) and two longer (2.50 Å) Cu–S bond lengths. In the second Cu+1.17+ site, Cu+1.17+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with two equivalent FeS4 tetrahedra, corners with four SnS4 tetrahedra, and corners with eight equivalent CuS4 tetrahedra. There are two shorter (2.26 Å) and two longer (2.30 Å) Cu–S bond lengths. There are two inequivalent Sn3+ sites. In the first Sn3+ site, Sn3+ is bonded to four equivalent S2- atoms to form SnS4 tetrahedra that share corners with twelve CuS4 tetrahedra. All Sn–S bond lengths are 2.48 Å. In the second Sn3+ site, Sn3+ is bonded to four equivalent S2- atoms to form SnS4 tetrahedra that share corners with four equivalent CuS4 tetrahedra, edges with two equivalent FeS4 tetrahedra, and edges with four equivalent CuS4 tetrahedra. All Sn–S bond lengths are 2.53 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three Cu+1.17+ and one Sn3+ atom to form corner-sharing SCu3Sn tetrahedra. In the second S2- site, S2- is bonded in a 5-coordinate geometry to one Fe3+, three Cu+1.17+, and one Sn3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiFe3(SnS4)2 by Materials Project

LiFe3(SnS4)2 is Spinel-derived structured and crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with six equivalent FeS6 octahedra and corners with six equivalent SnS6 octahedra. The corner-sharing octahedra tilt angles range from 45–67°. There are two shorter (2.36 Å) and two longer (2.42 Å) Li–S bond lengths. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six S2- atoms to form FeS6 octahedra that share corners with three equivalent LiS4 tetrahedra, corners with three equivalent FeS4 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 2.28–2.45 Å. In the second 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 49–65°. There are two shorter (2.28 Å) and two longer (2.34 Å) Fe–S bond lengths. Sn3+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with three equivalent LiS4 tetrahedra, corners with three equivalent FeS4 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 2.54–2.59 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 Li1+, two equivalent Fe3+, and one Sn3+ atom. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Fe3+, and two equivalent Sn3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe3Cu(SnS4)2 by Materials Project

Fe3Cu(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 46–66°. There are two shorter (2.27 Å) and two longer (2.35 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 CuS4 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 2.28–2.37 Å. Cu1+ is bonded to four S2- atoms to form CuS4 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 (2.31 Å) and two longer (2.35 Å) Cu–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 CuS4 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 2.54–2.60 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to 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 rectangular see-saw-like geometry to one Fe3+, one Cu1+, and two equivalent Sn3+ atoms. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Fe3+, one Cu1+, and one Sn3+ atom.

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