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DOE OSTI2020

Materials Data on La2Sn5Rh3 by Materials Project

La2Rh3Sn5 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. La is bonded in a 2-coordinate geometry to one Rh and eight Sn atoms. The La–Rh bond length is 3.35 Å. There are a spread of La–Sn bond distances ranging from 3.23–3.58 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 6-coordinate geometry to six Sn atoms. There are four shorter (2.70 Å) and two longer (2.89 Å) Rh–Sn bond lengths. In the second Rh site, Rh is bonded in a 5-coordinate geometry to one La and five Sn atoms. There are a spread of Rh–Sn bond distances ranging from 2.60–2.71 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 4-coordinate geometry to four equivalent La, three Rh, and two equivalent Sn atoms. Both Sn–Sn bond lengths are 3.01 Å. In the second Sn site, Sn is bonded in a 4-coordinate geometry to four equivalent Rh atoms. In the third Sn site, Sn is bonded in a 2-coordinate geometry to four equivalent La, three Rh, and four Sn atoms. Both Sn–Sn bond lengths are 3.24 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na10(Ga2Sn)3 by Materials Project

Na10(Ga2Sn)3 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are five inequivalent Na sites. In the first Na site, Na is bonded in a 6-coordinate geometry to three Ga and three Sn atoms. There are a spread of Na–Ga bond distances ranging from 3.19–3.32 Å. There are two shorter (3.32 Å) and one longer (3.41 Å) Na–Sn bond lengths. In the second Na site, Na is bonded in a 8-coordinate geometry to six Ga and two equivalent Sn atoms. There are two shorter (3.19 Å) and four longer (3.29 Å) Na–Ga bond lengths. Both Na–Sn bond lengths are 3.48 Å. In the third Na site, Na is bonded in a 5-coordinate geometry to three Ga and two Sn atoms. There are one shorter (3.28 Å) and two longer (3.31 Å) Na–Ga bond lengths. There are one shorter (3.26 Å) and one longer (3.35 Å) Na–Sn bond lengths. In the fourth Na site, Na is bonded in a 6-coordinate geometry to four Ga and three Sn atoms. There are a spread of Na–Ga bond distances ranging from 3.41–3.57 Å. There are two shorter (3.30 Å) and one longer (3.45 Å) Na–Sn bond lengths. In the fifth Na site, Na is bonded in a 4-coordinate geometry to four equivalent Sn atoms. All Na–Sn bond lengths are 3.30 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 11-coordinate geometry to five Na, five Ga, and one Sn atom. There are a spread of Ga–Ga bond distances ranging from 2.71–2.78 Å. The Ga–Sn bond length is 2.83 Å. In the second Ga site, Ga is bonded in a distorted q6 geometry to six Na and five Ga atoms. There are one shorter (2.73 Å) and two longer (2.78 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 11-coordinate geometry to five Na, five Ga, and one Sn atom. The Ga–Ga bond length is 2.76 Å. The Ga–Sn bond length is 2.77 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a distorted q6 geometry to nine Na and one Ga atom. In the second Sn site, Sn is bonded to ten Na and two equivalent Ga atoms to form edge-sharing SnNa10Ga2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NiSn by Materials Project

NiSn crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are five inequivalent Ni sites. In the first Ni site, Ni is bonded in a 11-coordinate geometry to four Ni and seven Sn atoms. There are a spread of Ni–Ni bond distances ranging from 2.68–3.03 Å. There are a spread of Ni–Sn bond distances ranging from 2.62–2.86 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to three Ni and six Sn atoms. There are two shorter (2.63 Å) and one longer (2.82 Å) Ni–Ni bond lengths. There are a spread of Ni–Sn bond distances ranging from 2.57–2.66 Å. In the third Ni site, Ni is bonded in a 10-coordinate geometry to three Ni and seven Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.65–2.84 Å. In the fourth Ni site, Ni is bonded in a 8-coordinate geometry to four Ni and six Sn atoms. Both Ni–Ni bond lengths are 2.61 Å. There are two shorter (2.54 Å) and four longer (2.62 Å) Ni–Sn bond lengths. In the fifth Ni site, Ni is bonded in a 10-coordinate geometry to four Ni and six Sn atoms. There are four shorter (2.65 Å) and two longer (2.68 Å) Ni–Sn bond lengths. There are four inequivalent Sn sites. In the first Sn site, Sn is bonded in a 7-coordinate geometry to seven Ni atoms. In the second Sn site, Sn is bonded in a 6-coordinate geometry to six Ni atoms. In the third Sn site, Sn is bonded in a 6-coordinate geometry to six Ni atoms. In the fourth Sn site, Sn is bonded in a 7-coordinate geometry to seven Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na10Zn7Sn7H24(S13O6)2 by Materials Project

Na10Zn7Sn7H24(S13O6)2 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are six inequivalent Na sites. In the first Na site, Na is bonded in an octahedral geometry to six O atoms. All Na–O bond lengths are 2.34 Å. In the second Na site, Na is bonded in a 6-coordinate geometry to three equivalent S and three equivalent O atoms. All Na–S bond lengths are 2.89 Å. All Na–O bond lengths are 2.77 Å. In the third Na site, Na is bonded in a 6-coordinate geometry to three S and three O atoms. There are a spread of Na–S bond distances ranging from 2.88–3.00 Å. There are a spread of Na–O bond distances ranging from 2.65–2.70 Å. In the fourth Na site, Na is bonded in a 6-coordinate geometry to three S and three O atoms. There are one shorter (2.89 Å) and two longer (2.92 Å) Na–S bond lengths. There are one shorter (2.73 Å) and two longer (2.75 Å) Na–O bond lengths. In the fifth Na site, Na is bonded in an octahedral geometry to six O atoms. All Na–O bond lengths are 2.34 Å. In the sixth Na site, Na is bonded in a 6-coordinate geometry to three equivalent S and three equivalent O atoms. All Na–S bond lengths are 2.95 Å. All Na–O bond lengths are 2.70 Å. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded to four S atoms to form ZnS4 tetrahedra that share corners with three equivalent ZnS4 tetrahedra and corners with three equivalent SnS4 tetrahedra. There are three shorter (2.35 Å) and one longer (2.36 Å) Zn–S bond lengths. In the second Zn site, Zn is bonded to four S atoms to form ZnS4 tetrahedra that share corners with three ZnS4 tetrahedra and corners with three SnS4 tetrahedra. There are a spread of Zn–S bond distances ranging from 2.33–2.37 Å. In the third Zn site, Zn is bonded to four S atoms to form ZnS4 tetrahedra that share corners with two equivalent ZnS4 tetrahedra and corners with four SnS4 tetrahedra. There are a spread of Zn–S bond distances ranging from 2.31–2.47 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded to four S atoms to form SnS4 tetrahedra that share corners with four ZnS4 tetrahedra. There are a spread of Sn–S bond distances ranging from 2.42–2.44 Å. In the second Sn site, Sn is bonded to four S atoms to form SnS4 tetrahedra that share a cornercorner with one SnS4 tetrahedra and corners with three ZnS4 tetrahedra. There are a spread of Sn–S bond distances ranging from 2.40–2.53 Å. In the third Sn site, Sn is bonded to four S atoms to form SnS4 tetrahedra that share corners with three equivalent ZnS4 tetrahedra and corners with three equivalent SnS4 tetrahedra. All Sn–S bond lengths are 2.42 Å. There are eight inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the fifth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the sixth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the seventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the eighth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. There are ten inequivalent S sites. In the first S site, S is bonded in a tetrahedral geometry to four Zn atoms. In the second S site, S is bonded in a trigonal non-coplanar geometry to one Na, one Zn, and one Sn atom. In the third S site, S is bonded in a trigonal non-coplanar geometry to one Na, one Zn, and one Sn atom. In the fourth S site, S is bonded in a trigonal non-coplanar geometry to one Na, one Zn, and one Sn atom. In the fifth S site, S is bonded in a trigonal non-coplanar geometry to one Na, one Zn, and one Sn atom. In the sixth S site, S is bonded in a trigonal non-coplanar geometry to one Na, one Zn, and one Sn atom. In the seventh S site, S is bonded in a trigonal non-coplanar geometry to one Na, one Zn, and one Sn atom. In the eighth S site, S is bonded in a tetrahedral geometry to three equivalent Zn and one Sn atom. In the ninth S site, S is bonded in a trigonal non-coplanar geometry to one Na, one Zn, and one Sn atom. In the tenth S site, S is bonded in a trigonal non-coplanar geometry to one Na and two Sn atoms. There are four inequivalent O sites. In the first O site, O is bonded in a distorted water-like geometry to three Na and two H atoms. In the second O site, O is bonded in a distorted water-like geometry to three Na and two H atoms. In the third O site, O is bonded in a distorted water-like geometry to three Na and two H atoms. In the fourth O site, O is bonded in a distorted water-like geometry to three Na and two H atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiSn2(SO4)3 by Materials Project

LiSn2(SO4)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four SO4 tetrahedra and edges with two equivalent SnO6 octahedra. There are a spread of Li–O bond distances ranging from 1.95–2.03 Å. There are two inequivalent Sn+2.50+ sites. In the first Sn+2.50+ site, Sn+2.50+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.23–2.35 Å. In the second Sn+2.50+ site, Sn+2.50+ is bonded to six O2- atoms to form distorted SnO6 octahedra that share corners with six SO4 tetrahedra and edges with two equivalent LiO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.34–2.65 Å. There are three inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four SnO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–65°. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four SnO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–52°. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. In the third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four SnO6 octahedra and corners with two equivalent LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 21–58°. There is three shorter (1.49 Å) and one longer (1.50 Å) S–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Sn+2.50+, and one S6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Sn+2.50+, and one S6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn+2.50+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Sn+2.50+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Sn+2.50+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn+2.50+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Sn+2.50+, and one S6+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Sn+2.50+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn+2.50+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Sn+2.50+ and one S6+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn+2.50+ and one S6+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Sn+2.50+, and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Fe3Cu3(SnO8)2 by Materials Project

Li4Fe3Cu3(SnO8)2 is Spinel-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li sites. In the first Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three equivalent SnO6 octahedra, corners with four CuO6 octahedra, and corners with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 57–61°. There are a spread of Li–O bond distances ranging from 1.92–2.10 Å. In the second Li site, Li is bonded to four O atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one CuO6 octahedra, corners with two FeO6 octahedra, corners with three equivalent SnO6 octahedra, an edgeedge with one FeO6 octahedra, and edges with two CuO6 octahedra. The corner-sharing octahedra tilt angles range from 59–65°. There are a spread of Li–O bond distances ranging from 1.84–1.96 Å. In the third Li site, Li is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.85–2.01 Å. In the fourth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three equivalent SnO6 octahedra, corners with four FeO6 octahedra, and corners with five CuO6 octahedra. The corner-sharing octahedra tilt angles range from 56–63°. There are a spread of Li–O bond distances ranging from 1.95–2.09 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent SnO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one SnO6 octahedra, edges with four CuO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Fe–O bond distances ranging from 2.01–2.05 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent SnO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one SnO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with two equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 49–54°. There are a spread of Fe–O bond distances ranging from 2.01–2.06 Å. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent SnO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one SnO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with two equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Fe–O bond distances ranging from 2.01–2.07 Å. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with two equivalent SnO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one SnO6 octahedra, edges with two equivalent FeO6 octahedra, edges with two equivalent CuO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Cu–O bond distances ranging from 1.93–2.08 Å. In the second Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with two equivalent SnO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one SnO6 octahedra, edges with two equivalent FeO6 octahedra, edges with two equivalent CuO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of Cu–O bond distances ranging from 1.93–2.11 Å. In the third Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with two equivalent SnO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one SnO6 octahedra, and edges with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of Cu–O bond distances ranging from 1.89–2.11 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded to six O atoms to form SnO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four FeO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with two CuO6 octahedra. The corner-sharing octahedra tilt angles range from 49–54°. There are a spread of Sn–O bond distances ranging from 2.06–2.16 Å. In the second Sn site, Sn is bonded to six O atoms to form SnO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four CuO6 octahedra, corners with three equivalent LiO4 tetrahedra, corners with three equivalent LiO4 trigonal pyramids, an edgeedge with one CuO6 octahedra, and edges with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of Sn–O bond distances ranging from 2.07–2.16 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded in a rectangular see-saw-like geometry to one Li, one Fe, one Cu, and one Sn atom. In the second O site, O is bonded to one Li, two Cu, and one Sn atom to form distorted OLiCu2Sn trigonal pyramids that share corners with two equivalent OLiFeCu2 tetrahedra, a cornercorner with one OLiFeCuSn trigonal pyramid, and edges with two OLiFeCuSn trigonal pyramids. In the third O site, O is bonded to one Li, one Fe, and two Cu atoms to form distorted OLiFeCu2 trigonal pyramids that share corners with four OLiFeCu2 tetrahedra, a cornercorner with one OLiFeCuSn trigonal pyramid, and edges with two OLiFeCuSn trigonal pyramids. In the fourth O site, O is bonded to one Li, one Fe, and two Cu atoms to form corner-sharing OLiFeCu2 tetrahedra. In the fifth O site, O is bonded to one Li, two Fe, and one Cu atom to form distorted OLiFe2Cu tetrahedra that share corners with two equivalent OLiFe2Sn tetrahedra and corners with two equivalent OLiFeCuSn trigonal pyramids. In the sixth O site, O is bonded in a rectangular see-saw-like geometry to one Li, one Fe, one Cu, and one Sn atom. In the seventh O site, O is bonded to one Li, one Fe, one Cu, and one Sn atom to form distorted OLiFeCuSn trigonal pyramids that share corners with two equivalent OLiFeCu2 tetrahedra, a cornercorner with one OLiCu2Sn trigonal pyramid, and edges with two OLiCu2Sn trigonal pyramids. In the eighth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li, one Fe, one Cu, and one Sn atom. In the ninth O site, O is bonded in a rectangular see-saw-like geometry to one Li, two Cu, and one Sn atom. In the tenth O site, O is bonded in a rectangular see-saw-like geometry to one Li, two Fe, and one Sn atom. In the eleventh O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li, one Fe, one Cu, and one Sn atom. In the twelfth O site, O is bonded to one Li, one Fe, one Cu, and one Sn atom to form distorted OLiFeCuSn trigonal pyramids that share corners with three OLiFe2Cu tetrahedra, a cornercorner with one OLiFeCu2 trigonal pyramid, and an edgeedge with one OLiFe2Sn tetrahedra. In the thirteenth O site, O is bonded in a rectangular see-saw-like geometry to one Li, two Fe, and one Cu atom. In the fourteenth O site, O is bonded in a rectangular see-saw-like geometry to one Li, one Fe, one Cu, and one Sn atom. In the fifteenth O site, O is bonded to one Li, two Fe, and one Sn atom to form distorted OLiFe2Sn tetrahedra that share corners with two equivalent OLiFe2Cu tetrahedra, corners with two OLiFeCu2 trigonal pyramids, and an edgeedge with one OLiFeCuSn trigonal pyramid. In the sixteenth O site, O is bonded in a rectangular see-saw-like geometry to one Li, one Fe, one Cu, and one Sn atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Sn2P4H3O16 by Materials Project

Li4Sn2P4H3O16 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one SnO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one SnO6 octahedra. The corner-sharing octahedral tilt angles are 73°. There are a spread of Li–O bond distances ranging from 1.93–2.15 Å. In the second Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one SnO6 octahedra, corners with three PO4 tetrahedra, an edgeedge with one SnO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 75°. There are a spread of Li–O bond distances ranging from 1.92–2.47 Å. In the third 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 1.96–2.02 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one SnO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one SnO6 octahedra. The corner-sharing octahedral tilt angles are 70°. There are a spread of Li–O bond distances ranging from 1.93–2.08 Å. There are two inequivalent Sn+2.50+ sites. In the first Sn+2.50+ site, Sn+2.50+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two LiO4 tetrahedra, corners with six PO4 tetrahedra, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Sn–O bond distances ranging from 2.24–2.44 Å. In the second Sn+2.50+ site, Sn+2.50+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and edges with two LiO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.41–2.53 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 three SnO6 octahedra and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–61°. There are a spread of P–O bond distances ranging from 1.53–1.65 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three SnO6 octahedra, corners with two equivalent LiO4 tetrahedra, and a cornercorner with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 37–59°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three SnO6 octahedra, corners with two equivalent LiO4 tetrahedra, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 32–57°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three SnO6 octahedra, corners with two LiO4 tetrahedra, and corners with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 44–62°. There are a spread of P–O bond distances ranging from 1.52–1.65 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.68 Å) H–O bond length. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Sn+2.50+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sn+2.50+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Sn+2.50+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one P5+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sn+2.50+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Sn+2.50+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one P5+, and one H1+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sn+2.50+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sn+2.50+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one P5+, and one H1+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+, one Sn+2.50+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Sn+2.50+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one P5+, and one H1+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Sn+2.50+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sn+2.50+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Sn+2.50+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu5Sn4 by Materials Project

Cu5Sn4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are five inequivalent Cu sites. In the first Cu site, Cu is bonded in a 10-coordinate geometry to four Cu and six Sn atoms. There are two shorter (2.59 Å) and two longer (2.64 Å) Cu–Cu bond lengths. There are a spread of Cu–Sn bond distances ranging from 2.68–2.96 Å. In the second Cu site, Cu is bonded in a distorted q6 geometry to four Cu and six Sn atoms. There are one shorter (2.55 Å) and two longer (2.76 Å) Cu–Cu bond lengths. There are a spread of Cu–Sn bond distances ranging from 2.74–2.91 Å. In the third Cu site, Cu is bonded in a distorted q6 geometry to three Cu and six Sn atoms. There are one shorter (2.59 Å) and one longer (2.62 Å) Cu–Cu bond lengths. There are a spread of Cu–Sn bond distances ranging from 2.70–2.82 Å. In the fourth Cu site, Cu is bonded in a distorted q6 geometry to three Cu and six Sn atoms. The Cu–Cu bond length is 2.66 Å. There are a spread of Cu–Sn bond distances ranging from 2.72–2.85 Å. In the fifth Cu site, Cu is bonded in a 11-coordinate geometry to six Cu and five Sn atoms. There are a spread of Cu–Sn bond distances ranging from 2.63–2.79 Å. There are four inequivalent Sn sites. In the first Sn site, Sn is bonded in a 7-coordinate geometry to seven Cu atoms. In the second Sn site, Sn is bonded in a 10-coordinate geometry to eight Cu atoms. In the third Sn site, Sn is bonded in a 7-coordinate geometry to seven Cu atoms. In the fourth Sn site, Sn is bonded in a 7-coordinate geometry to seven Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4(Sn3Bi)3 by Materials Project

Ba4(Sn3Bi)3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Ba sites. In the first Ba site, Ba is bonded to nine Sn and three equivalent Bi atoms to form a mixture of distorted face and corner-sharing BaSn9Bi3 cuboctahedra. There are three shorter (3.63 Å) and six longer (3.70 Å) Ba–Sn bond lengths. All Ba–Bi bond lengths are 3.73 Å. In the second Ba site, Ba is bonded to six equivalent Sn and six equivalent Bi atoms to form BaSn6Bi6 cuboctahedra that share corners with six equivalent BaSn6Bi6 cuboctahedra and faces with eight BaSn9Bi3 cuboctahedra. All Ba–Sn bond lengths are 3.77 Å. All Ba–Bi bond lengths are 3.68 Å. In the third Ba site, Ba is bonded to twelve Sn atoms to form distorted BaSn12 cuboctahedra that share corners with six equivalent BaSn12 cuboctahedra and faces with eight BaSn9Bi3 cuboctahedra. There are six shorter (3.69 Å) and six longer (3.77 Å) Ba–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 10-coordinate geometry to four Ba, four Sn, and two equivalent Bi atoms. There are two shorter (3.10 Å) and two longer (3.37 Å) Sn–Sn bond lengths. Both Sn–Bi bond lengths are 3.47 Å. In the second Sn site, Sn is bonded in a 4-coordinate geometry to four Ba and six Sn atoms. Both Sn–Sn bond lengths are 3.05 Å. Bi is bonded in a 4-coordinate geometry to four Ba and four equivalent Sn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na4Sn2Ge5HO16 by Materials Project

Na4Sn2Ge5HO16 crystallizes in the monoclinic P2 space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.40–2.84 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to one H1+ and four O2- atoms. The Na–H bond length is 2.57 Å. There are a spread of Na–O bond distances ranging from 2.28–2.45 Å. In the third Na1+ site, Na1+ is bonded in a 5-coordinate geometry to one H1+ and four O2- atoms. The Na–H bond length is 2.59 Å. There are a spread of Na–O bond distances ranging from 2.29–2.46 Å. In the fourth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.86 Å. There are two inequivalent Sn+3.50+ sites. In the first Sn+3.50+ site, Sn+3.50+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six GeO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.07–2.11 Å. In the second Sn+3.50+ site, Sn+3.50+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six GeO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.07–2.12 Å. There are six inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent SnO6 octahedra and corners with two equivalent GeO4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. There is two shorter (1.74 Å) and two longer (1.79 Å) Ge–O bond length. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent SnO6 octahedra and corners with two GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–55°. There is two shorter (1.76 Å) and two longer (1.80 Å) Ge–O bond length. In the third Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with three SnO6 octahedra and a cornercorner with one GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–56°. There are a spread of Ge–O bond distances ranging from 1.75–1.83 Å. In the fourth Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent SnO6 octahedra and corners with two GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–54°. There is two shorter (1.76 Å) and two longer (1.80 Å) Ge–O bond length. In the fifth Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with three SnO6 octahedra and a cornercorner with one GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–56°. There are a spread of Ge–O bond distances ranging from 1.76–1.83 Å. In the sixth Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent SnO6 octahedra and corners with two equivalent GeO4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. There is two shorter (1.74 Å) and two longer (1.80 Å) Ge–O bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in an L-shaped geometry to two equivalent Na1+ atoms. In the second H1+ site, H1+ is bonded in an L-shaped geometry to two equivalent Na1+ atoms. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Na1+ and two Ge4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Sn+3.50+, and one Ge4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Sn+3.50+, and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+, one Sn+3.50+, and one Ge4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+ and two Ge4+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Sn+3.50+, and one Ge4+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Sn+3.50+, and one Ge4+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+, one Sn+3.50+, and one Ge4+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Sn+3.50+, and one Ge4+ atom. In the tenth O2- site, O2- is bonded in a trigonal planar geometry to one Na1+ and two Ge4+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Sn+3.50+, and one Ge4+ atom. In the twelfth O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+, one Sn+3.50+, and one Ge4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Sn+3.50+, and one Ge4+ atom. In the fourteenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+, one Sn+3.50+, and one Ge4+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+ and two Ge4+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Sn+3.50+, and one Ge4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na4Sn2Ge5O17 by Materials Project

Na4Sn2Ge5O17 crystallizes in the monoclinic P2 space group. The structure is three-dimensional. there are four inequivalent Na sites. In the first Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.28–2.55 Å. In the second Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.39–2.93 Å. In the third Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.32–2.51 Å. In the fourth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.40–2.81 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded to six O atoms to form SnO6 octahedra that share corners with six GeO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.07–2.11 Å. In the second Sn site, Sn is bonded to six O atoms to form SnO6 octahedra that share corners with six GeO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.08–2.11 Å. There are six inequivalent Ge sites. In the first Ge site, Ge is bonded to four O atoms to form GeO4 tetrahedra that share corners with three SnO6 octahedra and a cornercorner with one GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–55°. There are a spread of Ge–O bond distances ranging from 1.76–1.82 Å. In the second Ge site, Ge is bonded to four O atoms to form GeO4 tetrahedra that share corners with two equivalent SnO6 octahedra and corners with two GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of Ge–O bond distances ranging from 1.76–1.80 Å. In the third Ge site, Ge is bonded to four O atoms to form GeO4 tetrahedra that share corners with three SnO6 octahedra and a cornercorner with one GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–55°. There are a spread of Ge–O bond distances ranging from 1.76–1.81 Å. In the fourth Ge site, Ge is bonded to four O atoms to form GeO4 tetrahedra that share corners with two equivalent SnO6 octahedra and corners with two GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of Ge–O bond distances ranging from 1.75–1.81 Å. In the fifth Ge site, Ge is bonded to four O atoms to form GeO4 tetrahedra that share corners with two equivalent SnO6 octahedra and corners with two equivalent GeO4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. There is two shorter (1.75 Å) and two longer (1.79 Å) Ge–O bond length. In the sixth Ge site, Ge is bonded to four O atoms to form GeO4 tetrahedra that share corners with two equivalent SnO6 octahedra and corners with two equivalent GeO4 tetrahedra. The corner-sharing octahedral tilt angles are 40°. There is two shorter (1.74 Å) and two longer (1.80 Å) Ge–O bond length. There are eighteen inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one Na and two Ge atoms. In the second O site, O is bonded in a trigonal planar geometry to one Na and two Ge atoms. In the third O site, O is bonded in a distorted trigonal planar geometry to one Na, one Sn, and one Ge atom. In the fourth O site, O is bonded in a 3-coordinate geometry to two Na, one Sn, and one Ge atom. In the fifth O site, O is bonded in a distorted trigonal pyramidal geometry to two Na, one Sn, and one Ge atom. In the sixth O site, O is bonded in a distorted trigonal planar geometry to one Na, one Sn, and one Ge atom. In the seventh O site, O is bonded in a distorted trigonal planar geometry to one Na, one Sn, and one Ge atom. In the eighth O site, O is bonded in a distorted trigonal planar geometry to one Na, one Sn, and one Ge atom. In the ninth O site, O is bonded in a distorted T-shaped geometry to one Na, one Sn, and one Ge atom. In the tenth O site, O is bonded in a distorted trigonal planar geometry to one Na, one Sn, and one Ge atom. In the eleventh O site, O is bonded in a distorted trigonal planar geometry to one Na, one Sn, and one Ge atom. In the twelfth O site, O is bonded in a 3-coordinate geometry to two Na, one Sn, and one Ge atom. In the thirteenth O site, O is bonded in a distorted T-shaped geometry to one Na, one Sn, and one Ge atom. In the fourteenth O site, O is bonded in a distorted trigonal planar geometry to one Na and two Ge atoms. In the fifteenth O site, O is bonded in a trigonal planar geometry to one Na and two Ge atoms. In the sixteenth O site, O is bonded in a 4-coordinate geometry to two Na, one Sn, and one Ge atom. In the seventeenth O site, O is bonded in an L-shaped geometry to two equivalent Na atoms. In the eighteenth O site, O is bonded in an L-shaped geometry to two equivalent Na atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr3(Sn2Sb)2 by Materials Project

Zr3(Sn2Sb)2 is Titanium Disilicide-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 10-coordinate geometry to six Sn and four equivalent Sb atoms. There are a spread of Zr–Sn bond distances ranging from 3.02–3.23 Å. There are a spread of Zr–Sb bond distances ranging from 3.01–3.24 Å. In the second Zr site, Zr is bonded in a 10-coordinate geometry to eight Sn and two equivalent Sb atoms. There are a spread of Zr–Sn bond distances ranging from 3.03–3.24 Å. Both Zr–Sb bond lengths are 3.01 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 10-coordinate geometry to five Zr and five Sn atoms. There are a spread of Sn–Sn bond distances ranging from 3.01–3.26 Å. In the second Sn site, Sn is bonded in a 10-coordinate geometry to five Zr, one Sn, and four equivalent Sb atoms. There are a spread of Sn–Sb bond distances ranging from 3.05–3.24 Å. In the third Sn site, Sn is bonded in a 10-coordinate geometry to five Zr, three equivalent Sn, and two equivalent Sb atoms. Both Sn–Sb bond lengths are 3.05 Å. Sb is bonded in a 10-coordinate geometry to five Zr and five Sn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K23(Sn3Au4)3 by Materials Project

K23(Au4Sn3)3 crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. there are five inequivalent K sites. In the first K site, K is bonded in a 6-coordinate geometry to four Au and two Sn atoms. There are a spread of K–Au bond distances ranging from 3.17–3.72 Å. There are one shorter (3.74 Å) and one longer (3.85 Å) K–Sn bond lengths. In the second K site, K is bonded in a 3-coordinate geometry to two equivalent Au and three Sn atoms. There are one shorter (3.38 Å) and one longer (3.45 Å) K–Au bond lengths. There are a spread of K–Sn bond distances ranging from 3.56–4.09 Å. In the third K site, K is bonded in a 4-coordinate geometry to four equivalent Au atoms. All K–Au bond lengths are 3.42 Å. In the fourth K site, K is bonded in a 3-coordinate geometry to two equivalent Au and two equivalent Sn atoms. Both K–Au bond lengths are 3.48 Å. There are one shorter (3.44 Å) and one longer (4.06 Å) K–Sn bond lengths. In the fifth K site, K is bonded in a 4-coordinate geometry to four equivalent Sn atoms. All K–Sn bond lengths are 3.95 Å. There are two inequivalent Au sites. In the first Au site, Au is bonded in a 7-coordinate geometry to five K and two Sn atoms. There are one shorter (2.71 Å) and one longer (2.73 Å) Au–Sn bond lengths. In the second Au site, Au is bonded in a 7-coordinate geometry to five K and two Sn atoms. There are one shorter (2.75 Å) and one longer (2.81 Å) Au–Sn bond lengths. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a distorted tetrahedral geometry to four equivalent Au atoms. In the second Sn site, Sn is bonded in a 4-coordinate geometry to six K and three Au atoms. In the third Sn site, Sn is bonded in a 2-coordinate geometry to eight K and two equivalent Au atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li7(SnO3)4 by Materials Project

Li7(SnO3)4 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are four inequivalent Li sites. In the first Li site, Li is bonded to six O atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with four SnO6 octahedra, edges with four SnO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–14°. There are a spread of Li–O bond distances ranging from 2.10–2.31 Å. In the second Li site, Li is bonded to six O atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with four SnO6 octahedra, edges with four SnO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–14°. There are a spread of Li–O bond distances ranging from 2.10–2.37 Å. In the third Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six SnO6 octahedra. The corner-sharing octahedra tilt angles range from 6–7°. There are a spread of Li–O bond distances ranging from 2.20–2.25 Å. In the fourth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with four SnO6 octahedra, edges with four SnO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–12°. There are a spread of Li–O bond distances ranging from 2.03–2.31 Å. There are four inequivalent Sn sites. In the first Sn site, Sn is bonded to six O atoms to form SnO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent SnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–14°. There are a spread of Sn–O bond distances ranging from 2.09–2.11 Å. In the second Sn site, Sn is bonded to six O atoms to form SnO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent SnO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–8°. There are four shorter (2.09 Å) and two longer (2.13 Å) Sn–O bond lengths. In the third Sn site, Sn is bonded to six O atoms to form SnO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent SnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 12–14°. There are a spread of Sn–O bond distances ranging from 2.09–2.11 Å. In the fourth Sn site, Sn is bonded to six O atoms to form SnO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent SnO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. There are a spread of Sn–O bond distances ranging from 2.09–2.12 Å. There are six inequivalent O sites. In the first O site, O is bonded to four Li and two Sn atoms to form OLi4Sn2 octahedra that share corners with three OLi4Sn2 octahedra, corners with three OLi3Sn2 square pyramids, edges with nine OLi4Sn2 octahedra, and edges with three OLi3Sn2 square pyramids. The corner-sharing octahedra tilt angles range from 1–5°. In the second O site, O is bonded to three Li and two Sn atoms to form OLi3Sn2 square pyramids that share corners with three OLi4Sn2 octahedra, corners with six OLi3Sn2 square pyramids, edges with three OLi4Sn2 octahedra, and edges with five OLi3Sn2 square pyramids. The corner-sharing octahedra tilt angles range from 6–14°. In the third O site, O is bonded to four Li and two Sn atoms to form OLi4Sn2 octahedra that share corners with three OLi4Sn2 octahedra, corners with three OLi3Sn2 square pyramids, edges with nine OLi4Sn2 octahedra, and edges with three OLi3Sn2 square pyramids. The corner-sharing octahedra tilt angles range from 1–4°. In the fourth O site, O is bonded to three Li and two Sn atoms to form OLi3Sn2 square pyramids that share corners with three OLi4Sn2 octahedra, corners with six OLi3Sn2 square pyramids, edges with three OLi4Sn2 octahedra, and edges with five OLi3Sn2 square pyramids. The corner-sharing octahedra tilt angles range from 5–14°. In the fifth O site, O is bonded to four Li and two Sn atoms to form OLi4Sn2 octahedra that share corners with three OLi4Sn2 octahedra, corners with three OLi3Sn2 square pyramids, edges with nine OLi4Sn2 octahedra, and edges with three OLi3Sn2 square pyramids. The corner-sharing octahedra tilt angles range from 1–5°. In the sixth O site, O is bonded to three Li and two Sn atoms to form OLi3Sn2 square pyramids that share corners with three OLi4Sn2 octahedra, corners with six OLi3Sn2 square pyramids, edges with three OLi4Sn2 octahedra, and edges with five OLi3Sn2 square pyramids. The corner-sharing octahedra tilt angles range from 2–11°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Na4ZnSn2 by Materials Project

K2Na4ZnSn2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 4-coordinate geometry to four Sn atoms. There are a spread of K–Sn bond distances ranging from 3.67–3.88 Å. In the second K site, K is bonded in a 2-coordinate geometry to one Zn and four Sn atoms. The K–Zn bond length is 3.43 Å. There are a spread of K–Sn bond distances ranging from 3.70–4.09 Å. There are four inequivalent Na sites. In the first Na site, Na is bonded in a 3-coordinate geometry to one Zn and three Sn atoms. The Na–Zn bond length is 3.09 Å. There are a spread of Na–Sn bond distances ranging from 3.31–3.75 Å. In the second Na site, Na is bonded in a 4-coordinate geometry to one Zn and three Sn atoms. The Na–Zn bond length is 3.24 Å. There are a spread of Na–Sn bond distances ranging from 3.34–3.54 Å. In the third Na site, Na is bonded in a 3-coordinate geometry to three Sn atoms. There are a spread of Na–Sn bond distances ranging from 3.32–3.44 Å. In the fourth Na site, Na is bonded in a 3-coordinate geometry to one Zn and three Sn atoms. The Na–Zn bond length is 3.14 Å. There are a spread of Na–Sn bond distances ranging from 3.32–3.43 Å. Zn is bonded in a 6-coordinate geometry to one K, three Na, and two Sn atoms. There are one shorter (2.59 Å) and one longer (2.61 Å) Zn–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 10-coordinate geometry to three K, six Na, and one Zn atom. In the second Sn site, Sn is bonded in a 1-coordinate geometry to five K, six Na, and one Zn atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba5(Sn3Bi2)3 by Materials Project

Ba5(Sn3Bi2)3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Ba sites. In the first Ba site, Ba is bonded to three equivalent Sn and nine equivalent Bi atoms to form BaSn3Bi9 cuboctahedra that share corners with nine BaSn3Bi9 cuboctahedra and faces with seven BaSn12 cuboctahedra. All Ba–Sn bond lengths are 3.62 Å. There are three shorter (3.72 Å) and six longer (3.73 Å) Ba–Bi bond lengths. In the second Ba site, Ba is bonded to nine Sn and three equivalent Bi atoms to form distorted BaSn9Bi3 cuboctahedra that share corners with nine BaSn3Bi9 cuboctahedra and faces with seven BaSn12 cuboctahedra. There are three shorter (3.60 Å) and six longer (3.75 Å) Ba–Sn bond lengths. All Ba–Bi bond lengths are 3.69 Å. In the third Ba site, Ba is bonded to twelve Sn atoms to form distorted BaSn12 cuboctahedra that share corners with six equivalent BaSn12 cuboctahedra and faces with eight BaSn3Bi9 cuboctahedra. There are six shorter (3.74 Å) and six longer (3.76 Å) Ba–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 10-coordinate geometry to four Ba and six Sn atoms. There are two shorter (3.08 Å) and four longer (3.32 Å) Sn–Sn bond lengths. In the second Sn site, Sn is bonded in a 10-coordinate geometry to four Ba, four Sn, and two equivalent Bi atoms. Both Sn–Sn bond lengths are 3.10 Å. Both Sn–Bi bond lengths are 3.42 Å. Bi is bonded in a 4-coordinate geometry to four Ba and two equivalent Sn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn3Sn3Se9NO4 by Materials Project

Zn3Sn3NSe9O4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four Se+1.33- atoms to form distorted ZnSe4 trigonal pyramids that share corners with two equivalent SnSe4 tetrahedra and corners with three SnSe4 trigonal pyramids. There are a spread of Zn–Se bond distances ranging from 2.37–3.05 Å. In the second Zn2+ site, Zn2+ is bonded in a 4-coordinate geometry to one N3+ and three Se+1.33- atoms. The Zn–N bond length is 1.95 Å. There are a spread of Zn–Se bond distances ranging from 2.46–2.58 Å. In the third Zn2+ site, Zn2+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Zn–O bond distances ranging from 1.90–2.14 Å. There are three inequivalent Sn+3.67+ sites. In the first Sn+3.67+ site, Sn+3.67+ is bonded to four Se+1.33- atoms to form SnSe4 tetrahedra that share corners with two equivalent ZnSe4 trigonal pyramids and corners with two SnSe4 trigonal pyramids. There are a spread of Sn–Se bond distances ranging from 2.53–2.71 Å. In the second Sn+3.67+ site, Sn+3.67+ is bonded to four Se+1.33- atoms to form distorted SnSe4 trigonal pyramids that share a cornercorner with one SnSe4 tetrahedra, a cornercorner with one ZnSe4 trigonal pyramid, and a cornercorner with one SnSe4 trigonal pyramid. There are a spread of Sn–Se bond distances ranging from 2.68–3.28 Å. In the third Sn+3.67+ site, Sn+3.67+ is bonded to four Se+1.33- atoms to form distorted SnSe4 trigonal pyramids that share a cornercorner with one SnSe4 tetrahedra, a cornercorner with one SnSe4 trigonal pyramid, and corners with two equivalent ZnSe4 trigonal pyramids. There are a spread of Sn–Se bond distances ranging from 2.57–2.81 Å. N3+ is bonded in a 3-coordinate geometry to one Zn2+ and two Se+1.33- atoms. There are one shorter (2.52 Å) and one longer (2.74 Å) N–Se bond lengths. There are nine inequivalent Se+1.33- sites. In the first Se+1.33- site, Se+1.33- is bonded in a distorted trigonal non-coplanar geometry to two Zn2+ and one Sn+3.67+ atom. In the second Se+1.33- site, Se+1.33- is bonded in a distorted single-bond geometry to one Zn2+, two Sn+3.67+, and one O2- atom. The Se–O bond length is 1.78 Å. In the third Se+1.33- site, Se+1.33- is bonded in a distorted water-like geometry to one Zn2+ and one Sn+3.67+ atom. In the fourth Se+1.33- site, Se+1.33- is bonded in a distorted see-saw-like geometry to one Zn2+, one Sn+3.67+, one Se+1.33-, and one O2- atom. The Se–Se bond length is 2.50 Å. The Se–O bond length is 3.20 Å. In the fifth Se+1.33- site, Se+1.33- is bonded in a distorted single-bond geometry to two Sn+3.67+ and one O2- atom. The Se–O bond length is 1.75 Å. In the sixth Se+1.33- site, Se+1.33- is bonded in a distorted water-like geometry to one Zn2+ and one Sn+3.67+ atom. In the seventh Se+1.33- site, Se+1.33- is bonded in a 3-coordinate geometry to two Sn+3.67+ and one N3+ atom. In the eighth Se+1.33- site, Se+1.33- is bonded in a distorted L-shaped geometry to one Sn+3.67+, one N3+, and two O2- atoms. There is one shorter (1.70 Å) and one longer (1.74 Å) Se–O bond length. In the ninth Se+1.33- site, Se+1.33- is bonded in a 2-coordinate geometry to one Zn2+, one Sn+3.67+, and one Se+1.33- atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Zn2+ and one Se+1.33- atom. In the second O2- site, O2- is bonded in an L-shaped geometry to one Zn2+ and one Se+1.33- atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one Se+1.33- atom. In the fourth O2- site, O2- is bonded in a distorted L-shaped geometry to one Zn2+ and two Se+1.33- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr2FeSn4 by Materials Project

Pr2FeSn4 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 11-coordinate geometry to one Fe and ten Sn atoms. The Pr–Fe bond length is 3.34 Å. There are a spread of Pr–Sn bond distances ranging from 3.32–3.45 Å. In the second Pr site, Pr is bonded in a 10-coordinate geometry to ten Sn atoms. There are a spread of Pr–Sn bond distances ranging from 3.39–3.69 Å. Fe is bonded in a 5-coordinate geometry to one Pr and five Sn atoms. There are a spread of Fe–Sn bond distances ranging from 2.49–2.52 Å. There are four inequivalent Sn sites. In the first Sn site, Sn is bonded in a 2-coordinate geometry to four Pr and two equivalent Fe atoms. In the second Sn site, Sn is bonded in a 2-coordinate geometry to four Pr and two equivalent Fe atoms. In the third Sn site, Sn is bonded in a 1-coordinate geometry to six Pr, one Fe, and two equivalent Sn atoms. Both Sn–Sn bond lengths are 3.06 Å. In the fourth Sn site, Sn is bonded in a 4-coordinate geometry to six Pr and two equivalent Sn atoms.

36 MATERIALS SCIENCE↗