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DOE OSTI2020

Materials Data on Zr2Sn by Materials Project

Zr2Sn crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are eight inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to one Zr and four Sn atoms. The Zr–Zr bond length is 3.17 Å. There are a spread of Zr–Sn bond distances ranging from 3.04–3.18 Å. In the second Zr site, Zr is bonded in a 12-coordinate geometry to one Zr and four Sn atoms. The Zr–Zr bond length is 3.18 Å. There are a spread of Zr–Sn bond distances ranging from 2.98–3.20 Å. In the third Zr site, Zr is bonded in a distorted bent 120 degrees geometry to three equivalent Zr and two Sn atoms. There are one shorter (3.16 Å) and two longer (3.26 Å) Zr–Zr bond lengths. There are one shorter (3.03 Å) and one longer (3.07 Å) Zr–Sn bond lengths. In the fourth Zr site, Zr is bonded in a 12-coordinate geometry to two equivalent Zr and three Sn atoms. Both Zr–Zr bond lengths are 3.21 Å. There are a spread of Zr–Sn bond distances ranging from 3.05–3.14 Å. In the fifth Zr site, Zr is bonded to nine Zr and three Sn atoms to form distorted ZrZr9Sn3 cuboctahedra that share a cornercorner with one ZrZrSn4 cuboctahedra, edges with two equivalent ZrZr9Sn3 cuboctahedra, and faces with two equivalent ZrZr9Sn3 cuboctahedra. There are one shorter (3.14 Å) and one longer (3.20 Å) Zr–Zr bond lengths. There are one shorter (3.15 Å) and two longer (3.20 Å) Zr–Sn bond lengths. In the sixth Zr site, Zr is bonded to one Zr and four Sn atoms to form distorted ZrZrSn4 cuboctahedra that share corners with three ZrZr9Sn3 cuboctahedra and edges with two equivalent ZrZrSn4 cuboctahedra. There are one shorter (3.15 Å) and three longer (3.17 Å) Zr–Sn bond lengths. In the seventh Zr site, Zr is bonded in a 12-coordinate geometry to five Sn atoms. There are a spread of Zr–Sn bond distances ranging from 3.05–3.21 Å. In the eighth Zr site, Zr is bonded in a 12-coordinate geometry to one Zr and five Sn atoms. There are a spread of Zr–Sn bond distances ranging from 3.06–3.24 Å. There are four inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to eight Zr atoms. In the second Sn site, Sn is bonded in a 8-coordinate geometry to eight Zr atoms. In the third Sn site, Sn is bonded in a 8-coordinate geometry to eight Zr atoms. In the fourth Sn site, Sn is bonded in a distorted hexagonal planar geometry to six Zr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er11Sn10 by Materials Project

Er11Sn10 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are four inequivalent Er sites. In the first Er site, Er is bonded to seven Sn atoms to form a mixture of distorted edge, face, and corner-sharing ErSn7 pentagonal bipyramids. There are a spread of Er–Sn bond distances ranging from 3.05–3.44 Å. In the second Er site, Er is bonded in a 7-coordinate geometry to seven Sn atoms. There are a spread of Er–Sn bond distances ranging from 2.91–3.55 Å. In the third Er site, Er is bonded in a 9-coordinate geometry to nine Sn atoms. There are a spread of Er–Sn bond distances ranging from 3.38–3.78 Å. In the fourth Er site, Er is bonded in a 7-coordinate geometry to seven Sn atoms. There are a spread of Er–Sn bond distances ranging from 3.04–3.25 Å. There are five inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to eight Er atoms. In the second Sn site, Sn is bonded in a 9-coordinate geometry to nine Er atoms. In the third Sn site, Sn is bonded in a 11-coordinate geometry to seven Er and four Sn atoms. There are two shorter (3.00 Å) and two longer (3.23 Å) Sn–Sn bond lengths. In the fourth Sn site, Sn is bonded in a 8-coordinate geometry to eight Er atoms. In the fifth Sn site, Sn is bonded in a 2-coordinate geometry to eight Er and two Sn atoms. The Sn–Sn bond length is 2.90 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe2Cu3(Sn3Se8)2 by Materials Project

Fe2Cu3(Sn3Se8)2 is beta indium sulfide-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six Se2- atoms to form FeSe6 octahedra that share corners with four CuSe4 tetrahedra and edges with six SnSe6 octahedra. There are a spread of Fe–Se bond distances ranging from 2.41–2.52 Å. In the second Fe3+ site, Fe3+ is bonded to six Se2- atoms to form FeSe6 octahedra that share corners with five CuSe4 tetrahedra and edges with six SnSe6 octahedra. There are a spread of Fe–Se bond distances ranging from 2.40–2.48 Å. There are three inequivalent Cu+1.33+ sites. In the first Cu+1.33+ site, Cu+1.33+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with three FeSe6 octahedra and corners with nine SnSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–64°. There are a spread of Cu–Se bond distances ranging from 2.41–2.50 Å. In the second Cu+1.33+ site, Cu+1.33+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with three FeSe6 octahedra and corners with nine SnSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–64°. There are a spread of Cu–Se bond distances ranging from 2.41–2.51 Å. In the third Cu+1.33+ site, Cu+1.33+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with three FeSe6 octahedra and corners with nine SnSe6 octahedra. The corner-sharing octahedra tilt angles range from 47–61°. There are a spread of Cu–Se bond distances ranging from 2.40–2.49 Å. There are four inequivalent Sn+3.67+ sites. In the first Sn+3.67+ site, Sn+3.67+ is bonded to six Se2- atoms to form SnSe6 octahedra that share corners with five CuSe4 tetrahedra, edges with two equivalent FeSe6 octahedra, and edges with four SnSe6 octahedra. There are a spread of Sn–Se bond distances ranging from 2.72–2.78 Å. In the second Sn+3.67+ site, Sn+3.67+ is bonded to six Se2- atoms to form SnSe6 octahedra that share corners with four CuSe4 tetrahedra, edges with two equivalent FeSe6 octahedra, and edges with four SnSe6 octahedra. There are a spread of Sn–Se bond distances ranging from 2.72–2.76 Å. In the third Sn+3.67+ site, Sn+3.67+ is bonded to six Se2- atoms to form SnSe6 octahedra that share corners with four CuSe4 tetrahedra, edges with two FeSe6 octahedra, and edges with four SnSe6 octahedra. There are a spread of Sn–Se bond distances ranging from 2.70–2.78 Å. In the fourth Sn+3.67+ site, Sn+3.67+ is bonded to six Se2- atoms to form SnSe6 octahedra that share corners with five CuSe4 tetrahedra, edges with two FeSe6 octahedra, and edges with four SnSe6 octahedra. There are a spread of Sn–Se bond distances ranging from 2.71–2.75 Å. There are twelve inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to three Sn+3.67+ atoms. In the second Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to one Cu+1.33+ and three Sn+3.67+ atoms. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to one Fe3+ and two equivalent Sn+3.67+ atoms. In the fourth Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to one Fe3+, one Cu+1.33+, and two equivalent Sn+3.67+ atoms. In the fifth Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to one Fe3+, one Cu+1.33+, and two Sn+3.67+ atoms. In the sixth Se2- site, Se2- is bonded in a 3-coordinate geometry to one Fe3+ and two Sn+3.67+ atoms. In the seventh Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to one Cu+1.33+ and three Sn+3.67+ atoms. In the eighth Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to one Cu+1.33+ and three Sn+3.67+ atoms. In the ninth Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to one Fe3+, one Cu+1.33+, and two equivalent Sn+3.67+ atoms. In the tenth Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to one Fe3+, one Cu+1.33+, and two equivalent Sn+3.67+ atoms. In the eleventh Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to one Fe3+, one Cu+1.33+, and two Sn+3.67+ atoms. In the twelfth Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to one Fe3+, one Cu+1.33+, and two Sn+3.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sn4P3C(NO4)3 by Materials Project

CN3Sn4(PO4)3 crystallizes in the tetragonal P4_3 space group. The structure is three-dimensional and consists of four guanidine molecules and one Sn4(PO4)3 framework. In the Sn4(PO4)3 framework, there are four inequivalent Sn+3.50+ sites. In the first Sn+3.50+ site, Sn+3.50+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Sn–O bond distances ranging from 2.10–2.13 Å. In the second Sn+3.50+ site, Sn+3.50+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Sn–O bond distances ranging from 2.09–2.12 Å. In the third Sn+3.50+ site, Sn+3.50+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Sn–O bond distances ranging from 2.06–2.11 Å. In the fourth Sn+3.50+ site, Sn+3.50+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are one shorter (2.08 Å) and two longer (2.12 Å) Sn–O bond lengths. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the third P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Sn+3.50+ and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Sn+3.50+ and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Sn+3.50+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Sn+3.50+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn+3.50+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn+3.50+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn+3.50+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn+3.50+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn+3.50+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn+3.50+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn+3.50+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn+3.50+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm11Sn10 by Materials Project

Sm11Sn10 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are four inequivalent Sm sites. In the first Sm site, Sm is bonded to seven Sn atoms to form a mixture of distorted corner, edge, and face-sharing SmSn7 pentagonal bipyramids. There are a spread of Sm–Sn bond distances ranging from 3.13–3.56 Å. In the second Sm site, Sm is bonded in a 7-coordinate geometry to seven Sn atoms. There are a spread of Sm–Sn bond distances ranging from 3.01–3.68 Å. In the third Sm site, Sm is bonded in a 8-coordinate geometry to eight Sn atoms. There are four shorter (3.50 Å) and four longer (3.55 Å) Sm–Sn bond lengths. In the fourth Sm site, Sm is bonded in a 7-coordinate geometry to seven Sn atoms. There are a spread of Sm–Sn bond distances ranging from 3.13–3.34 Å. There are five inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to eight Sm atoms. In the second Sn site, Sn is bonded in a 9-coordinate geometry to eight Sm atoms. In the third Sn site, Sn is bonded in a 11-coordinate geometry to seven Sm and four Sn atoms. There are two shorter (3.02 Å) and two longer (3.39 Å) Sn–Sn bond lengths. In the fourth Sn site, Sn is bonded in a 8-coordinate geometry to eight Sm atoms. In the fifth Sn site, Sn is bonded in a 2-coordinate geometry to eight Sm and two Sn atoms. The Sn–Sn bond length is 2.92 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb2Sn5Pd3 by Materials Project

Yb2Pd3Sn5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Yb sites. In the first Yb site, Yb is bonded in a 1-coordinate geometry to five Pd and eight Sn atoms. There are a spread of Yb–Pd bond distances ranging from 2.92–3.38 Å. There are a spread of Yb–Sn bond distances ranging from 3.20–3.44 Å. In the second Yb site, Yb is bonded in a 8-coordinate geometry to two equivalent Pd and six Sn atoms. Both Yb–Pd bond lengths are 3.29 Å. There are four shorter (3.24 Å) and two longer (3.27 Å) Yb–Sn bond lengths. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to three Yb and six Sn atoms. There are a spread of Pd–Sn bond distances ranging from 2.74–2.94 Å. In the second Pd site, Pd is bonded in a 9-coordinate geometry to four equivalent Yb and five Sn atoms. There are a spread of Pd–Sn bond distances ranging from 2.69–2.83 Å. In the third Pd site, Pd is bonded in a 7-coordinate geometry to seven Sn atoms. There are a spread of Pd–Sn bond distances ranging from 2.76–2.91 Å. There are five inequivalent Sn sites. In the first Sn site, Sn is bonded in a 6-coordinate geometry to two equivalent Yb and four Pd atoms. In the second Sn site, Sn is bonded in a 5-coordinate geometry to two equivalent Yb, three equivalent Pd, and one Sn atom. The Sn–Sn bond length is 3.10 Å. In the third Sn site, Sn is bonded in a 12-coordinate geometry to four equivalent Yb and four Pd atoms. In the fourth Sn site, Sn is bonded in a 4-coordinate geometry to two equivalent Yb and four Pd atoms. In the fifth Sn site, Sn is bonded in a 3-coordinate geometry to four Yb, three Pd, and one Sn atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiGdSn by Materials Project

LiGdSn crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are four inequivalent Li sites. In the first Li site, Li is bonded in a 3-coordinate geometry to six Gd and four Sn atoms. There are a spread of Li–Gd bond distances ranging from 3.16–3.48 Å. There are a spread of Li–Sn bond distances ranging from 2.73–3.26 Å. In the second Li site, Li is bonded in a 3-coordinate geometry to six Gd and four Sn atoms. There are a spread of Li–Gd bond distances ranging from 3.17–3.48 Å. There are a spread of Li–Sn bond distances ranging from 2.72–3.27 Å. In the third Li site, Li is bonded in a 4-coordinate geometry to six Gd and four Sn atoms. There are three shorter (3.21 Å) and three longer (3.52 Å) Li–Gd bond lengths. There are three shorter (2.77 Å) and one longer (2.95 Å) Li–Sn bond lengths. In the fourth Li site, Li is bonded in a 4-coordinate geometry to six Gd and four Sn atoms. There are three shorter (3.21 Å) and three longer (3.52 Å) Li–Gd bond lengths. There are three shorter (2.76 Å) and one longer (2.96 Å) Li–Sn bond lengths. There are four inequivalent Gd sites. In the first Gd site, Gd is bonded in a 12-coordinate geometry to six Li and six Sn atoms. There are a spread of Gd–Sn bond distances ranging from 3.23–3.40 Å. In the second Gd site, Gd is bonded in a 12-coordinate geometry to six Li and six Sn atoms. There are a spread of Gd–Sn bond distances ranging from 3.23–3.40 Å. In the third Gd site, Gd is bonded in a 12-coordinate geometry to six Li and six Sn atoms. There are three shorter (3.21 Å) and three longer (3.41 Å) Gd–Sn bond lengths. In the fourth Gd site, Gd is bonded in a 12-coordinate geometry to six Li and six Sn atoms. There are three shorter (3.21 Å) and three longer (3.41 Å) Gd–Sn bond lengths. There are four inequivalent Sn sites. In the first Sn site, Sn is bonded in a 3-coordinate geometry to four Li and six Gd atoms. In the second Sn site, Sn is bonded in a 3-coordinate geometry to four Li and six Gd atoms. In the third Sn site, Sn is bonded in a 4-coordinate geometry to four Li and six Gd atoms. In the fourth Sn site, Sn is bonded in a 4-coordinate geometry to four Li and six Gd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaCuSn by Materials Project

CaCuSn crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are four inequivalent Ca sites. In the first Ca site, Ca is bonded in a 12-coordinate geometry to six Cu and six Sn atoms. There are a spread of Ca–Cu bond distances ranging from 3.12–3.39 Å. There are a spread of Ca–Sn bond distances ranging from 3.19–3.33 Å. In the second Ca site, Ca is bonded in a 12-coordinate geometry to six Cu and six Sn atoms. There are a spread of Ca–Cu bond distances ranging from 3.14–3.29 Å. There are a spread of Ca–Sn bond distances ranging from 3.22–3.31 Å. In the third Ca site, Ca is bonded in a 12-coordinate geometry to six Cu and six Sn atoms. There are four shorter (3.24 Å) and two longer (3.27 Å) Ca–Cu bond lengths. There are four shorter (3.31 Å) and two longer (3.33 Å) Ca–Sn bond lengths. In the fourth Ca site, Ca is bonded in a 12-coordinate geometry to six Cu and six Sn atoms. There are two shorter (3.37 Å) and four longer (3.39 Å) Ca–Cu bond lengths. There are four shorter (3.19 Å) and two longer (3.20 Å) Ca–Sn bond lengths. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded in a 10-coordinate geometry to six Ca and four Sn atoms. 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 10-coordinate geometry to six Ca, one Cu, and three Sn atoms. The Cu–Cu bond length is 3.19 Å. There are one shorter (2.67 Å) and two longer (2.68 Å) Cu–Sn bond lengths. In the third Cu site, Cu is bonded in a 10-coordinate geometry to six Ca and four Sn atoms. There are a spread of Cu–Sn bond distances ranging from 2.68–2.88 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 10-coordinate geometry to six Ca, three Cu, and one Sn atom. The Sn–Sn bond length is 3.02 Å. In the second Sn site, Sn is bonded in a 10-coordinate geometry to six Ca and four Cu atoms. In the third Sn site, Sn is bonded in a 10-coordinate geometry to six Ca and four Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YbSnAu by Materials Project

YbAuSn crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are four inequivalent Yb sites. In the first Yb site, Yb is bonded in a 12-coordinate geometry to six Au and six Sn atoms. There are a spread of Yb–Au bond distances ranging from 3.16–3.42 Å. There are a spread of Yb–Sn bond distances ranging from 3.26–3.41 Å. In the second Yb site, Yb is bonded in a 12-coordinate geometry to six Au and six Sn atoms. There are four shorter (3.42 Å) and two longer (3.46 Å) Yb–Au bond lengths. There are two shorter (3.23 Å) and four longer (3.25 Å) Yb–Sn bond lengths. In the third Yb site, Yb is bonded in a 12-coordinate geometry to six Au and six Sn atoms. There are a spread of Yb–Au bond distances ranging from 3.24–3.37 Å. There are a spread of Yb–Sn bond distances ranging from 3.31–3.38 Å. In the fourth Yb site, Yb is bonded in a 12-coordinate geometry to six Au and six Sn atoms. There are two shorter (3.32 Å) and four longer (3.35 Å) Yb–Au bond lengths. There are four shorter (3.34 Å) and two longer (3.39 Å) Yb–Sn bond lengths. There are three inequivalent Au sites. In the first Au site, Au is bonded in a 9-coordinate geometry to six Yb and three Sn atoms. There are one shorter (2.75 Å) and two longer (2.77 Å) Au–Sn bond lengths. In the second Au site, Au is bonded in a 10-coordinate geometry to six Yb and four Sn atoms. There are three shorter (2.77 Å) and one longer (3.16 Å) Au–Sn bond lengths. In the third Au site, Au is bonded in a 10-coordinate geometry to six Yb and four Sn atoms. There are a spread of Au–Sn bond distances ranging from 2.77–2.96 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 3-coordinate geometry to six Yb, three Au, and one Sn atom. The Sn–Sn bond length is 2.99 Å. In the second Sn site, Sn is bonded in a 10-coordinate geometry to six Yb and four Au atoms. In the third Sn site, Sn is bonded in a 3-coordinate geometry to six Yb and four Au atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce5Sn3 by Materials Project

Ce5Sn3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are six inequivalent Ce sites. In the first Ce site, Ce is bonded in a 6-coordinate geometry to six Sn atoms. There are a spread of Ce–Sn bond distances ranging from 3.27–3.52 Å. In the second Ce site, Ce is bonded in a 6-coordinate geometry to six Sn atoms. There are a spread of Ce–Sn bond distances ranging from 3.27–3.52 Å. In the third Ce site, Ce is bonded in a 6-coordinate geometry to six Sn atoms. There are a spread of Ce–Sn bond distances ranging from 3.27–3.52 Å. In the fourth Ce site, Ce is bonded in a 6-coordinate geometry to six Sn atoms. There are a spread of Ce–Sn bond distances ranging from 3.28–3.52 Å. In the fifth Ce site, Ce is bonded in a 4-coordinate geometry to four Sn atoms. There are one shorter (3.20 Å) and three longer (3.21 Å) Ce–Sn bond lengths. In the sixth Ce site, Ce is bonded in a 4-coordinate geometry to four Sn atoms. There are one shorter (3.20 Å) and three longer (3.21 Å) Ce–Sn bond lengths. There are four inequivalent Sn sites. In the first Sn site, Sn is bonded in a 10-coordinate geometry to ten Ce atoms. In the second Sn site, Sn is bonded in a 10-coordinate geometry to ten Ce atoms. In the third Sn site, Sn is bonded in a 10-coordinate geometry to eight Ce and two equivalent Sn atoms. Both Sn–Sn bond lengths are 3.05 Å. In the fourth Sn site, Sn is bonded in a 10-coordinate geometry to ten Ce atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4V3Ni2Sn3O16 by Materials Project

Li4V3Ni2Sn3O16 is Spinel-derived structured and 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 LiO4 tetrahedra that share corners with three equivalent NiO6 octahedra, corners with four SnO6 octahedra, and corners with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 55–65°. There are a spread of Li–O bond distances ranging from 1.98–2.11 Å. In the second Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.79–2.03 Å. In the third Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.79–2.00 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent NiO6 octahedra, corners with four VO6 octahedra, and corners with five SnO6 octahedra. The corner-sharing octahedra tilt angles range from 54–64°. There are a spread of Li–O bond distances ranging from 1.99–2.07 Å. There are three inequivalent V+4.67+ sites. In the first V+4.67+ site, V+4.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one NiO6 octahedra, and edges with four SnO6 octahedra. The corner-sharing octahedra tilt angles range from 47–50°. There are a spread of V–O bond distances ranging from 1.91–2.05 Å. In the second V+4.67+ site, V+4.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one NiO6 octahedra, edges with two equivalent VO6 octahedra, and edges with two equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 48–56°. There are a spread of V–O bond distances ranging from 1.89–2.12 Å. In the third V+4.67+ site, V+4.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one NiO6 octahedra, edges with two equivalent VO6 octahedra, and edges with two equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of V–O bond distances ranging from 1.83–2.07 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent SnO6 octahedra, corners with four VO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one VO6 octahedra, and edges with two SnO6 octahedra. The corner-sharing octahedra tilt angles range from 48–60°. There are a spread of Ni–O bond distances ranging from 2.13–2.23 Å. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four SnO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one SnO6 octahedra, and edges with two VO6 octahedra. The corner-sharing octahedra tilt angles range from 47–58°. There are a spread of Ni–O bond distances ranging from 2.13–2.23 Å. There are three inequivalent Sn+3.33+ sites. In the first Sn+3.33+ site, Sn+3.33+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one NiO6 octahedra, edges with two equivalent VO6 octahedra, and edges with two equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of Sn–O bond distances ranging from 2.07–2.11 Å. In the second Sn+3.33+ site, Sn+3.33+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one NiO6 octahedra, edges with two equivalent VO6 octahedra, and edges with two equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 54–58°. There are a spread of Sn–O bond distances ranging from 2.05–2.14 Å. In the third Sn+3.33+ site, Sn+3.33+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one NiO6 octahedra, and edges with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 55–60°. There are a spread of Sn–O bond distances ranging from 2.05–2.14 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one V+4.67+, one Ni2+, and one Sn+3.33+ atom. In the second O2- site, O2- is bonded to one Li1+, one Ni2+, and two Sn+3.33+ atoms to form distorted OLiNiSn2 trigonal pyramids that share corners with four OLiVSn2 tetrahedra, a cornercorner with one OLiV2Ni trigonal pyramid, and edges with two OLiVNiSn tetrahedra. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one V+4.67+, and two Sn+3.33+ atoms. In the fourth O2- site, O2- is bonded to one Li1+, one V+4.67+, and two Sn+3.33+ atoms to form distorted OLiVSn2 tetrahedra that share corners with four OLiVNiSn tetrahedra and corners with three OLiNiSn2 trigonal pyramids. In the fifth O2- site, O2- is bonded to one Li1+, two V+4.67+, and one Sn+3.33+ atom to form distorted OLiV2Sn tetrahedra that share corners with four OLiVNiSn tetrahedra and an edgeedge with one OLiV2Ni trigonal pyramid. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one V+4.67+, one Ni2+, and one Sn+3.33+ atom. In the seventh O2- site, O2- is bonded to one Li1+, one V+4.67+, one Ni2+, and one Sn+3.33+ atom to form distorted OLiVNiSn tetrahedra that share corners with three OLiVSn2 tetrahedra, corners with two OLiNiSn2 trigonal pyramids, an edgeedge with one OLiVNiSn tetrahedra, and an edgeedge with one OLiNiSn2 trigonal pyramid. In the eighth O2- site, O2- is bonded to one Li1+, one V+4.67+, one Ni2+, and one Sn+3.33+ atom to form distorted OLiVNiSn tetrahedra that share corners with three OLiVSn2 tetrahedra, corners with two OLiNiSn2 trigonal pyramids, an edgeedge with one OLiVNiSn tetrahedra, and an edgeedge with one OLiNiSn2 trigonal pyramid. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ni2+, and two Sn+3.33+ atoms. In the tenth O2- site, O2- is bonded to one Li1+, two V+4.67+, and one Ni2+ atom to form distorted OLiV2Ni trigonal pyramids that share corners with five OLiVSn2 tetrahedra, a cornercorner with one OLiNiSn2 trigonal pyramid, and an edgeedge with one OLiV2Sn tetrahedra. In the eleventh O2- site, O2- is bonded to one Li1+, one V+4.67+, one Ni2+, and one Sn+3.33+ atom to form distorted OLiVNiSn tetrahedra that share corners with three OLiV2Sn tetrahedra, a cornercorner with one OLiV2Ni trigonal pyramid, and an edgeedge with one OLiVNiSn tetrahedra. In the twelfth O2- site, O2- is bonded to one Li1+, one V+4.67+, one Ni2+, and one Sn+3.33+ atom to form distorted OLiVNiSn tetrahedra that share corners with three OLiV2Sn tetrahedra, a cornercorner with one OLiV2Ni trigonal pyramid, and an edgeedge with one OLiVNiSn tetrahedra. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two V+4.67+, and one Sn+3.33+ atom. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one V+4.67+, one Ni2+, and one Sn+3.33+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two V+4.67+, and one Ni2+ atom. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one V+4.67+, one Ni2+, and one Sn+3.33+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Mn2V3Sn3O16 by Materials Project

Li4V3Mn2Sn3O16 is Spinel-derived structured and 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 LiO4 tetrahedra that share corners with three equivalent MnO6 octahedra, corners with four SnO6 octahedra, and corners with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 55–67°. There are a spread of Li–O bond distances ranging from 2.00–2.15 Å. In the second Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.81–2.03 Å. In the third Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.81–1.97 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent MnO6 octahedra, corners with four VO6 octahedra, and corners with five SnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–66°. There are a spread of Li–O bond distances ranging from 1.99–2.11 Å. There are three inequivalent V+4.67+ sites. In the first V+4.67+ site, V+4.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one MnO6 octahedra, and edges with four SnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of V–O bond distances ranging from 1.91–2.07 Å. In the second V+4.67+ site, V+4.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one MnO6 octahedra, edges with two equivalent VO6 octahedra, and edges with two equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–56°. There are a spread of V–O bond distances ranging from 1.92–2.12 Å. In the third V+4.67+ site, V+4.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one MnO6 octahedra, edges with two equivalent VO6 octahedra, and edges with two equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of V–O bond distances ranging from 1.92–2.04 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with two equivalent SnO6 octahedra, corners with four VO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one VO6 octahedra, and edges with two SnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–61°. There are a spread of Mn–O bond distances ranging from 2.17–2.37 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four SnO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one SnO6 octahedra, and edges with two VO6 octahedra. The corner-sharing octahedra tilt angles range from 49–59°. There are a spread of Mn–O bond distances ranging from 2.16–2.39 Å. There are three inequivalent Sn+3.33+ sites. In the first Sn+3.33+ site, Sn+3.33+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one MnO6 octahedra, edges with two equivalent VO6 octahedra, and edges with two equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Sn–O bond distances ranging from 2.06–2.13 Å. In the second Sn+3.33+ site, Sn+3.33+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one MnO6 octahedra, edges with two equivalent VO6 octahedra, and edges with two equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–57°. There are a spread of Sn–O bond distances ranging from 2.08–2.12 Å. In the third Sn+3.33+ site, Sn+3.33+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one MnO6 octahedra, and edges with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 56–61°. There are a spread of Sn–O bond distances ranging from 2.07–2.14 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one V+4.67+, one Mn2+, and one Sn+3.33+ atom. In the second O2- site, O2- is bonded to one Li1+, one Mn2+, and two Sn+3.33+ atoms to form distorted OLiMnSn2 tetrahedra that share corners with two OLiMnVSn tetrahedra, a cornercorner with one OLiMnV2 trigonal pyramid, and edges with two OLiMnVSn tetrahedra. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one V+4.67+, and two Sn+3.33+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one V+4.67+, and two Sn+3.33+ atoms. In the fifth O2- site, O2- is bonded to one Li1+, two V+4.67+, and one Sn+3.33+ atom to form distorted OLiV2Sn tetrahedra that share corners with six OLiMnVSn tetrahedra and an edgeedge with one OLiMnV2 trigonal pyramid. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one V+4.67+, one Mn2+, and one Sn+3.33+ atom. In the seventh O2- site, O2- is bonded to one Li1+, one V+4.67+, one Mn2+, and one Sn+3.33+ atom to form distorted OLiMnVSn tetrahedra that share corners with two OLiMnSn2 tetrahedra, a cornercorner with one OLiMnV2 trigonal pyramid, and edges with two OLiMnVSn tetrahedra. In the eighth O2- site, O2- is bonded to one Li1+, one V+4.67+, one Mn2+, and one Sn+3.33+ atom to form distorted OLiMnVSn tetrahedra that share corners with two OLiMnSn2 tetrahedra, a cornercorner with one OLiMnV2 trigonal pyramid, and edges with two OLiMnVSn tetrahedra. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Mn2+, and two Sn+3.33+ atoms. In the tenth O2- site, O2- is bonded to one Li1+, two V+4.67+, and one Mn2+ atom to form distorted OLiMnV2 trigonal pyramids that share corners with seven OLiMnSn2 tetrahedra and an edgeedge with one OLiV2Sn tetrahedra. In the eleventh O2- site, O2- is bonded to one Li1+, one V+4.67+, one Mn2+, and one Sn+3.33+ atom to form distorted OLiMnVSn tetrahedra that share corners with four OLiV2Sn tetrahedra, a cornercorner with one OLiMnV2 trigonal pyramid, and edges with two OLiMnV2 tetrahedra. In the twelfth O2- site, O2- is bonded to one Li1+, one V+4.67+, one Mn2+, and one Sn+3.33+ atom to form distorted OLiMnVSn tetrahedra that share corners with four OLiV2Sn tetrahedra, a cornercorner with one OLiMnV2 trigonal pyramid, and edges with two OLiMnV2 tetrahedra. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two V+4.67+, and one Sn+3.33+ atom. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one V+4.67+, one Mn2+, and one Sn+3.33+ atom. In the fifteenth O2- site, O2- is bonded to one Li1+, two V+4.67+, and one Mn2+ atom to form distorted OLiMnV2 tetrahedra that share corners with four OLiV2Sn tetrahedra, corners with two equivalent OLiMnV2 trigonal pyramids, and edges with two OLiMnVSn tetrahedra. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one V+4.67+, one Mn2+, and one Sn+3.33+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4V3Cr2Sn3O16 by Materials Project

Li4V3Cr2Sn3O16 is Spinel-derived structured and 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 LiO4 tetrahedra that share corners with three equivalent CrO6 octahedra, corners with four SnO6 octahedra, and corners with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 54–65°. There are a spread of Li–O bond distances ranging from 2.00–2.14 Å. In the second Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.77–2.09 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one VO6 octahedra, corners with two SnO6 octahedra, corners with three equivalent CrO6 octahedra, an edgeedge with one SnO6 octahedra, and edges with two VO6 octahedra. The corner-sharing octahedra tilt angles range from 60–66°. There are a spread of Li–O bond distances ranging from 1.78–2.03 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent CrO6 octahedra, corners with four VO6 octahedra, and corners with five SnO6 octahedra. The corner-sharing octahedra tilt angles range from 53–63°. There are a spread of Li–O bond distances ranging from 1.98–2.04 Å. There are three inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one CrO6 octahedra, and edges with four SnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of V–O bond distances ranging from 2.04–2.09 Å. In the second V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one CrO6 octahedra, edges with two equivalent VO6 octahedra, edges with two equivalent SnO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–55°. There are a spread of V–O bond distances ranging from 2.02–2.12 Å. In the third V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one CrO6 octahedra, edges with two equivalent VO6 octahedra, edges with two equivalent SnO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of V–O bond distances ranging from 1.91–2.04 Å. There are two inequivalent Cr+2.50+ sites. In the first Cr+2.50+ site, Cr+2.50+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent SnO6 octahedra, corners with four VO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one VO6 octahedra, and edges with two SnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–55°. There are a spread of Cr–O bond distances ranging from 2.07–2.14 Å. In the second Cr+2.50+ site, Cr+2.50+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four SnO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one SnO6 octahedra, and edges with two VO6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Cr–O bond distances ranging from 2.05–2.12 Å. There are three inequivalent Sn+2.67+ sites. In the first Sn+2.67+ site, Sn+2.67+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one CrO6 octahedra, edges with two equivalent VO6 octahedra, and edges with two equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Sn–O bond distances ranging from 2.05–2.11 Å. In the second Sn+2.67+ site, Sn+2.67+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one CrO6 octahedra, edges with two equivalent VO6 octahedra, and edges with two equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Sn–O bond distances ranging from 2.05–2.11 Å. In the third Sn+2.67+ site, Sn+2.67+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one CrO6 octahedra, edges with four VO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–55°. There are a spread of Sn–O bond distances ranging from 2.05–2.14 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one V5+, one Cr+2.50+, and one Sn+2.67+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cr+2.50+, and two Sn+2.67+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one V5+, and two Sn+2.67+ atoms. In the fourth O2- site, O2- is bonded to one Li1+, one V5+, and two Sn+2.67+ atoms to form distorted corner-sharing OLiVSn2 tetrahedra. In the fifth O2- site, O2- is bonded to one Li1+, two V5+, and one Sn+2.67+ atom to form a mixture of distorted edge and corner-sharing OLiV2Sn tetrahedra. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one V5+, one Cr+2.50+, and one Sn+2.67+ atom. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one V5+, one Cr+2.50+, and one Sn+2.67+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one V5+, one Cr+2.50+, and one Sn+2.67+ atom. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Cr+2.50+, and two Sn+2.67+ atoms. In the tenth O2- site, O2- is bonded to one Li1+, two V5+, and one Cr+2.50+ atom to form distorted OLiV2Cr trigonal pyramids that share corners with three OLiVSn2 tetrahedra and an edgeedge with one OLiV2Sn tetrahedra. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one V5+, one Cr+2.50+, and one Sn+2.67+ atom. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one V5+, one Cr+2.50+, and one Sn+2.67+ atom. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two V5+, and one Sn+2.67+ atom. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one V5+, one Cr+2.50+, and one Sn+2.67+ atom. In the fifteenth O2- site, O2- is bonded to one Li1+, two V5+, and one Cr+2.50+ atom to form distorted OLiV2Cr tetrahedra that share corners with two equivalent OLiV2Sn tetrahedra and corners with two equivalent OLiV2Cr trigonal pyramids. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one V5+, one Cr+2.50+, and one Sn+2.67+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4V3Co2Sn3O16 by Materials Project

Li4V3Co2Sn3O16 is Hausmannite-derived structured and 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 LiO4 tetrahedra that share corners with three VO6 octahedra, corners with three equivalent CoO6 octahedra, and corners with four SnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–68°. There are a spread of Li–O bond distances ranging from 1.99–2.07 Å. In the second Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.81–2.05 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one VO6 octahedra, corners with two SnO6 octahedra, corners with three equivalent CoO6 octahedra, an edgeedge with one VO6 octahedra, and an edgeedge with one SnO6 octahedra. The corner-sharing octahedra tilt angles range from 58–62°. There are a spread of Li–O bond distances ranging from 1.80–2.00 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three VO6 octahedra, corners with three equivalent CoO6 octahedra, and corners with five SnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–64°. There are a spread of Li–O bond distances ranging from 1.98–2.12 Å. There are three inequivalent V+4.67+ sites. In the first V+4.67+ site, V+4.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one CoO6 octahedra, and edges with four SnO6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of V–O bond distances ranging from 1.88–2.05 Å. In the second V+4.67+ site, V+4.67+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.74–2.01 Å. In the third V+4.67+ site, V+4.67+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one CoO6 octahedra, edges with two equivalent SnO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 48–50°. There are a spread of V–O bond distances ranging from 1.75–2.35 Å. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with two equivalent VO6 octahedra, corners with two equivalent SnO6 octahedra, corners with three equivalent LiO4 tetrahedra, corners with three equivalent LiO4 trigonal pyramids, an edgeedge with one VO6 octahedra, and edges with two SnO6 octahedra. The corner-sharing octahedra tilt angles range from 48–56°. There are a spread of Co–O bond distances ranging from 2.10–2.35 Å. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four SnO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one VO6 octahedra, and an edgeedge with one SnO6 octahedra. The corner-sharing octahedra tilt angles range from 48–58°. There are a spread of Co–O bond distances ranging from 2.11–2.38 Å. There are three inequivalent Sn+3.33+ sites. In the first Sn+3.33+ site, Sn+3.33+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one CoO6 octahedra, edges with two equivalent VO6 octahedra, and edges with two equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 54–58°. There are a spread of Sn–O bond distances ranging from 2.06–2.13 Å. In the second Sn+3.33+ site, Sn+3.33+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one CoO6 octahedra, edges with two equivalent VO6 octahedra, and edges with two equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–58°. There are a spread of Sn–O bond distances ranging from 2.08–2.11 Å. In the third Sn+3.33+ site, Sn+3.33+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one CoO6 octahedra, edges with two equivalent VO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Sn–O bond distances ranging from 2.07–2.14 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one V+4.67+, one Co2+, and one Sn+3.33+ atom. In the second O2- site, O2- is bonded to one Li1+, one Co2+, and two Sn+3.33+ atoms to form distorted OLiCoSn2 tetrahedra that share corners with three OLiVSn2 tetrahedra and an edgeedge with one OLiVCoSn tetrahedra. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one V+4.67+, and two Sn+3.33+ atoms. In the fourth O2- site, O2- is bonded to one Li1+, one V+4.67+, and two Sn+3.33+ atoms to form distorted corner-sharing OLiVSn2 tetrahedra. In the fifth O2- site, O2- is bonded to one Li1+, two V+4.67+, and one Sn+3.33+ atom to form distorted corner-sharing OLiV2Sn tetrahedra. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one V+4.67+, one Co2+, and one Sn+3.33+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one V+4.67+, one Co2+, and one Sn+3.33+ atom. In the eighth O2- site, O2- is bonded to one Li1+, one V+4.67+, one Co2+, and one Sn+3.33+ atom to form a mixture of distorted edge and corner-sharing OLiVCoSn tetrahedra. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Co2+, and two Sn+3.33+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+4.67+, and one Co2+ atom. In the eleventh O2- site, O2- is bonded to one Li1+, one V+4.67+, one Co2+, and one Sn+3.33+ atom to form distorted corner-sharing OLiVCoSn tetrahedra. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one V+4.67+, one Co2+, and one Sn+3.33+ atom. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two V+4.67+, and one Sn+3.33+ atom. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one V+4.67+, one Co2+, and one Sn+3.33+ atom. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, two V+4.67+, and one Co2+ atom. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one V+4.67+, one Co2+, and one Sn+3.33+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4V3Fe2Sn3O16 by Materials Project

Li4V3Fe2Sn3O16 is Spinel-derived structured and 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 LiO4 tetrahedra that share corners with three equivalent FeO6 octahedra, corners with four SnO6 octahedra, and corners with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 55–64°. There are a spread of Li–O bond distances ranging from 2.00–2.13 Å. In the second Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.78–2.07 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one VO6 octahedra, corners with two SnO6 octahedra, corners with three equivalent FeO6 octahedra, an edgeedge with one SnO6 octahedra, and edges with two VO6 octahedra. The corner-sharing octahedra tilt angles range from 58–64°. There are a spread of Li–O bond distances ranging from 1.78–2.03 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent FeO6 octahedra, corners with four VO6 octahedra, and corners with five SnO6 octahedra. The corner-sharing octahedra tilt angles range from 53–63°. There are a spread of Li–O bond distances ranging from 2.00–2.05 Å. There are three inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with four SnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of V–O bond distances ranging from 2.05–2.09 Å. In the second V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, edges with two equivalent VO6 octahedra, edges with two equivalent SnO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–55°. There are a spread of V–O bond distances ranging from 2.03–2.11 Å. In the third V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, edges with two equivalent VO6 octahedra, edges with two equivalent SnO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of V–O bond distances ranging from 1.88–2.06 Å. There are two inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent SnO6 octahedra, corners with four VO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one VO6 octahedra, and edges with two SnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–56°. There are a spread of Fe–O bond distances ranging from 2.07–2.19 Å. In the second Fe+2.50+ site, Fe+2.50+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four SnO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one SnO6 octahedra, and edges with two VO6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Fe–O bond distances ranging from 2.08–2.17 Å. There are three inequivalent Sn+2.67+ sites. In the first Sn+2.67+ site, Sn+2.67+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, edges with two equivalent VO6 octahedra, and edges with two equivalent SnO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Sn–O bond distances ranging from 2.05–2.13 Å. In the second Sn+2.67+ site, Sn+2.67+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, edges with two equivalent VO6 octahedra, and edges with two equivalent SnO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Sn–O bond distances ranging from 2.05–2.13 Å. In the third Sn+2.67+ site, Sn+2.67+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, edges with four VO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Sn–O bond distances ranging from 2.06–2.14 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one V5+, one Fe+2.50+, and one Sn+2.67+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Fe+2.50+, and two Sn+2.67+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one V5+, and two Sn+2.67+ atoms. In the fourth O2- site, O2- is bonded to one Li1+, one V5+, and two Sn+2.67+ atoms to form distorted OLiVSn2 tetrahedra that share corners with four OLiVFeSn tetrahedra and a cornercorner with one OLiV2Fe trigonal pyramid. In the fifth O2- site, O2- is bonded to one Li1+, two V5+, and one Sn+2.67+ atom to form distorted OLiV2Sn tetrahedra that share corners with four OLiVFeSn tetrahedra and an edgeedge with one OLiV2Fe trigonal pyramid. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one V5+, one Fe+2.50+, and one Sn+2.67+ atom. In the seventh O2- site, O2- is bonded to one Li1+, one V5+, one Fe+2.50+, and one Sn+2.67+ atom to form distorted OLiVFeSn tetrahedra that share corners with three OLiVSn2 tetrahedra, a cornercorner with one OLiV2Fe trigonal pyramid, and an edgeedge with one OLiVFeSn tetrahedra. In the eighth O2- site, O2- is bonded to one Li1+, one V5+, one Fe+2.50+, and one Sn+2.67+ atom to form distorted OLiVFeSn tetrahedra that share corners with three OLiVSn2 tetrahedra, a cornercorner with one OLiV2Fe trigonal pyramid, and an edgeedge with one OLiVFeSn tetrahedra. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Fe+2.50+, and two Sn+2.67+ atoms. In the tenth O2- site, O2- is bonded to one Li1+, two V5+, and one Fe+2.50+ atom to form distorted OLiV2Fe trigonal pyramids that share corners with six OLiVSn2 tetrahedra and an edgeedge with one OLiV2Sn tetrahedra. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one V5+, one Fe+2.50+, and one Sn+2.67+ atom. In the twelfth O2- site, O2- is bonded to one Li1+, one V5+, one Fe+2.50+, and one Sn+2.67+ atom to form distorted OLiVFeSn tetrahedra that share corners with three OLiV2Sn tetrahedra, a cornercorner with one OLiV2Fe trigonal pyramid, and an edgeedge with one OLiV2Fe tetrahedra. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two V5+, and one Sn+2.67+ atom. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one V5+, one Fe+2.50+, and one Sn+2.67+ atom. In the fifteenth O2- site, O2- is bonded to one Li1+, two V5+, and one Fe+2.50+ atom to form distorted OLiV2Fe tetrahedra that share corners with three OLiV2Sn tetrahedra, corners with two equivalent OLiV2Fe trigonal pyramids, and an edgeedge with one OLiVFeSn tetrahedra. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one V5+, one Fe+2.50+, and one Sn+2.67+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgSn5 by Materials Project

MgSn5 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Mg is bonded to two equivalent Mg and ten Sn atoms to form distorted MgMg2Sn10 cuboctahedra that share corners with six equivalent MgMg2Sn10 cuboctahedra, edges with eight equivalent SnSn12 cuboctahedra, faces with four equivalent MgMg2Sn10 cuboctahedra, and faces with eight SnSn12 cuboctahedra. Both Mg–Mg bond lengths are 3.29 Å. There are a spread of Mg–Sn bond distances ranging from 3.32–3.37 Å. There are five inequivalent Sn sites. In the first Sn site, Sn is bonded to twelve Sn atoms to form SnSn12 cuboctahedra that share corners with twelve SnSn12 cuboctahedra, edges with three equivalent SnMg2Sn10 cuboctahedra, edges with eight equivalent MgMg2Sn10 cuboctahedra, faces with two equivalent MgMg2Sn10 cuboctahedra, and faces with six SnSn12 cuboctahedra. There are a spread of Sn–Sn bond distances ranging from 3.29–3.44 Å. In the second Sn site, Sn is bonded in a 12-coordinate geometry to four equivalent Mg and four Sn atoms. Both Sn–Sn bond lengths are 3.32 Å. In the third Sn site, Sn is bonded to two equivalent Mg and ten Sn atoms to form distorted SnMg2Sn10 cuboctahedra that share corners with twelve SnSn12 cuboctahedra, edges with three equivalent SnSn12 cuboctahedra, faces with six equivalent MgMg2Sn10 cuboctahedra, and faces with six SnSn12 cuboctahedra. There are two shorter (3.29 Å) and four longer (3.35 Å) Sn–Sn bond lengths. In the fourth Sn site, Sn is bonded in a 12-coordinate geometry to two equivalent Mg and six Sn atoms. In the fifth Sn site, Sn is bonded in a 12-coordinate geometry to two equivalent Mg and four equivalent Sn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Mn2Fe3Sn3O16 by Materials Project

Li4Mn2Fe3Sn3O16 is Spinel-derived structured and 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 LiO4 tetrahedra that share corners with three equivalent MnO6 octahedra, corners with four SnO6 octahedra, and corners with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 51–66°. There are a spread of Li–O bond distances ranging from 1.97–2.07 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one SnO6 octahedra, corners with two FeO6 octahedra, corners with three equivalent MnO6 octahedra, an edgeedge with one FeO6 octahedra, and edges with two SnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–66°. There are a spread of Li–O bond distances ranging from 1.76–2.12 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with two SnO6 octahedra, corners with three equivalent MnO6 octahedra, an edgeedge with one SnO6 octahedra, and edges with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 58–71°. There are a spread of Li–O bond distances ranging from 1.83–2.04 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent MnO6 octahedra, corners with four FeO6 octahedra, and corners with five SnO6 octahedra. The corner-sharing octahedra tilt angles range from 57–62°. There are a spread of Li–O bond distances ranging from 1.99–2.06 Å. There are two inequivalent Mn+4.50+ sites. In the first Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent SnO6 octahedra, corners with four FeO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with two SnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–55°. There are a spread of Mn–O bond distances ranging from 1.96–2.23 Å. In the second Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four SnO6 octahedra, corners with three equivalent LiO4 tetrahedra, corners with three equivalent LiO4 trigonal pyramids, an edgeedge with one SnO6 octahedra, and edges with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Mn–O bond distances ranging from 1.94–2.16 Å. There are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one MnO6 octahedra, edges with four SnO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 48°. There are a spread of Fe–O bond distances ranging from 1.98–2.18 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one MnO6 octahedra, edges with two equivalent FeO6 octahedra, edges with two equivalent SnO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Fe–O bond distances ranging from 2.00–2.10 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one MnO6 octahedra, edges with two equivalent FeO6 octahedra, edges with two equivalent SnO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Fe–O bond distances ranging from 1.99–2.14 Å. There are three inequivalent Sn+3.33+ sites. In the first Sn+3.33+ site, Sn+3.33+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one MnO6 octahedra, edges with two equivalent FeO6 octahedra, edges with two equivalent SnO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 53°. There are a spread of Sn–O bond distances ranging from 2.07–2.13 Å. In the second Sn+3.33+ site, Sn+3.33+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one MnO6 octahedra, edges with two equivalent FeO6 octahedra, edges with two equivalent SnO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Sn–O bond distances ranging from 2.06–2.13 Å. In the third Sn+3.33+ site, Sn+3.33+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one MnO6 octahedra, edges with four FeO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Sn–O bond distances ranging from 2.06–2.14 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Mn+4.50+, one Fe3+, and one Sn+3.33+ atom. In the second O2- site, O2- is bonded to one Li1+, one Mn+4.50+, and two Sn+3.33+ atoms to form distorted OLiMnSn2 tetrahedra that share corners with two equivalent OLiFeSn2 tetrahedra, corners with three OLiMnFeSn trigonal pyramids, and edges with two OLiMnFeSn trigonal pyramids. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Fe3+, and two Sn+3.33+ atoms. In the fourth O2- site, O2- is bonded to one Li1+, one Fe3+, and two Sn+3.33+ atoms to form distorted OLiFeSn2 tetrahedra that share corners with two equivalent OLiMnSn2 tetrahedra and corners with four OLiMnFeSn trigonal pyramids. In the fifth O2- site, O2- is bonded to one Li1+, two Fe3+, and one Sn+3.33+ atom to form distorted OLiFe2Sn tetrahedra that share corners with two equivalent OLiMnFe2 tetrahedra and corners with three equivalent OLiFe2Sn trigonal pyramids. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Mn+4.50+, one Fe3+, and one Sn+3.33+ atom. In the seventh O2- site, O2- is bonded to one Li1+, one Mn+4.50+, one Fe3+, and one Sn+3.33+ atom to form distorted OLiMnFeSn trigonal pyramids that share corners with three OLiMnSn2 tetrahedra, corners with two OLiMnFeSn trigonal pyramids, an edgeedge with one OLiMnSn2 tetrahedra, and an edgeedge with one OLiMnFeSn trigonal pyramid. In the eighth O2- site, O2- is bonded to one Li1+, one Mn+4.50+, one Fe3+, and one Sn+3.33+ atom to form distorted OLiMnFeSn trigonal pyramids that share corners with three OLiMnSn2 tetrahedra, corners with two OLiMnFeSn trigonal pyramids, an edgeedge with one OLiMnSn2 tetrahedra, and an edgeedge with one OLiMnFeSn trigonal pyramid. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Mn+4.50+, and two Sn+3.33+ atoms. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Mn+4.50+, and two Fe3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Mn+4.50+, one Fe3+, and one Sn+3.33+ atom. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Mn+4.50+, one Fe3+, and one Sn+3.33+ atom. In the thirteenth O2- site, O2- is bonded to one Li1+, two Fe3+, and one Sn+3.33+ atom to form distorted OLiFe2Sn trigonal pyramids that share corners with four OLiMnSn2 tetrahedra, corners with two OLiMnFeSn trigonal pyramids, and an edgeedge with one OLiMnFe2 tetrahedra. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Mn+4.50+, one Fe3+, and one Sn+3.33+ atom. In the fifteenth O2- site, O2- is bonded to one Li1+, one Mn+4.50+, and two Fe3+ atoms to form a mixture of distorted edge and corner-sharing OLiMnFe2 tetrahedra. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Mn+4.50+, one Fe3+, and one Sn+3.33+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb7Ni4Sn13 by Materials Project

Yb7Ni4Sn13 crystallizes in the tetragonal P4/m space group. The structure is three-dimensional. there are three inequivalent Yb sites. In the first Yb site, Yb is bonded in a 8-coordinate geometry to four equivalent Ni and twelve Sn atoms. All Yb–Ni bond lengths are 3.38 Å. There are eight shorter (3.25 Å) and four longer (3.42 Å) Yb–Sn bond lengths. In the second Yb site, Yb is bonded in a 11-coordinate geometry to two equivalent Ni and nine Sn atoms. Both Yb–Ni bond lengths are 3.40 Å. There are a spread of Yb–Sn bond distances ranging from 3.17–3.49 Å. In the third Yb site, Yb is bonded in a 4-coordinate geometry to four equivalent Ni and ten Sn atoms. All Yb–Ni bond lengths are 3.66 Å. There are a spread of Yb–Sn bond distances ranging from 3.34–3.58 Å. Ni is bonded in a 10-coordinate geometry to five Yb and five Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.53–2.61 Å. There are four inequivalent Sn sites. In the first Sn site, Sn is bonded in a 12-coordinate geometry to five Yb, two equivalent Ni, and one Sn atom. The Sn–Sn bond length is 2.88 Å. In the second Sn site, Sn is bonded in a 12-coordinate geometry to four Yb and two equivalent Ni atoms. In the third Sn site, Sn is bonded in a 9-coordinate geometry to six Yb, one Ni, and two Sn atoms. The Sn–Sn bond length is 3.20 Å. In the fourth Sn site, Sn is bonded to eight equivalent Yb and four equivalent Sn atoms to form face-sharing SnYb8Sn4 cuboctahedra.

36 MATERIALS SCIENCE↗