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DOE OSTI2020

Materials Data on Tm11Sn10 by Materials Project

Tm11Sn10 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are four inequivalent Tm sites. In the first Tm site, Tm is bonded to seven Sn atoms to form a mixture of distorted edge, corner, and face-sharing TmSn7 pentagonal bipyramids. There are a spread of Tm–Sn bond distances ranging from 3.04–3.42 Å. In the second Tm site, Tm is bonded in a 7-coordinate geometry to seven Sn atoms. There are a spread of Tm–Sn bond distances ranging from 2.90–3.53 Å. In the third Tm site, Tm is bonded in a 9-coordinate geometry to nine Sn atoms. There are a spread of Tm–Sn bond distances ranging from 3.37–3.76 Å. In the fourth Tm site, Tm is bonded in a 7-coordinate geometry to seven Sn atoms. There are a spread of Tm–Sn bond distances ranging from 3.03–3.25 Å. There are five inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to eight Tm atoms. In the second Sn site, Sn is bonded in a 9-coordinate geometry to nine Tm atoms. In the third Sn site, Sn is bonded in a 11-coordinate geometry to seven Tm and four Sn atoms. There are two shorter (2.99 Å) and two longer (3.21 Å) Sn–Sn bond lengths. In the fourth Sn site, Sn is bonded in a 8-coordinate geometry to eight Tm atoms. In the fifth Sn site, Sn is bonded in a 2-coordinate geometry to eight Tm and two Sn atoms. The Sn–Sn bond length is 2.89 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YMnSn2 by Materials Project

YMnSn2 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 8-coordinate geometry to eight Sn atoms. There are a spread of Y–Sn bond distances ranging from 3.10–3.35 Å. In the second Y site, Y is bonded in a 7-coordinate geometry to seven Sn atoms. There are a spread of Y–Sn bond distances ranging from 3.05–3.32 Å. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a 12-coordinate geometry to six Sn atoms. There are a spread of Mn–Sn bond distances ranging from 2.74–2.89 Å. In the second Mn site, Mn is bonded in a 12-coordinate geometry to six Sn atoms. There are four shorter (2.82 Å) and two longer (2.87 Å) Mn–Sn bond lengths. There are five inequivalent Sn sites. In the first Sn site, Sn is bonded in a 2-coordinate geometry to four equivalent Y and two equivalent Mn atoms. In the second Sn site, Sn is bonded in a 2-coordinate geometry to six Y, two equivalent Mn, and one Sn atom. The Sn–Sn bond length is 2.93 Å. In the third Sn site, Sn is bonded in a 6-coordinate geometry to two equivalent Y and four Mn atoms. In the fourth Sn site, Sn is bonded in a 9-coordinate geometry to five Y and four Mn atoms. In the fifth Sn site, Sn is bonded in a 7-coordinate geometry to three Y, three Mn, and one Sn atom. The Sn–Sn bond length is 2.91 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho11Sn10 by Materials Project

Ho11Sn10 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are four inequivalent Ho sites. In the first Ho site, Ho is bonded to seven Sn atoms to form a mixture of distorted edge, face, and corner-sharing HoSn7 pentagonal bipyramids. There are a spread of Ho–Sn bond distances ranging from 3.06–3.45 Å. In the second Ho site, Ho is bonded in a 7-coordinate geometry to seven Sn atoms. There are a spread of Ho–Sn bond distances ranging from 2.93–3.57 Å. In the third Ho site, Ho is bonded in a 9-coordinate geometry to nine Sn atoms. There are a spread of Ho–Sn bond distances ranging from 3.40–3.80 Å. In the fourth Ho site, Ho is bonded in a 7-coordinate geometry to seven Sn atoms. There are a spread of Ho–Sn bond distances ranging from 3.06–3.27 Å. There are five inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to eight Ho atoms. In the second Sn site, Sn is bonded in a 9-coordinate geometry to nine Ho atoms. In the third Sn site, Sn is bonded in a 11-coordinate geometry to seven Ho and four Sn atoms. There are two shorter (3.00 Å) and two longer (3.25 Å) Sn–Sn bond lengths. In the fourth Sn site, Sn is bonded in a 8-coordinate geometry to eight Ho atoms. In the fifth Sn site, Sn is bonded in a 2-coordinate geometry to eight Ho and two Sn atoms. The Sn–Sn bond length is 2.90 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb2Sn5Rh3 by Materials Project

Tb2Rh3Sn5 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded in a 8-coordinate geometry to two equivalent Rh and six Sn atoms. Both Tb–Rh bond lengths are 3.26 Å. There are a spread of Tb–Sn bond distances ranging from 3.17–3.22 Å. In the second Tb site, Tb is bonded in a 1-coordinate geometry to five Rh and eight Sn atoms. There are a spread of Tb–Rh bond distances ranging from 2.86–3.35 Å. There are a spread of Tb–Sn bond distances ranging from 3.16–3.40 Å. There are three inequivalent Rh sites. In the first Rh site, Rh is bonded in a 9-coordinate geometry to three Tb and six Sn atoms. There are a spread of Rh–Sn bond distances ranging from 2.67–2.91 Å. In the second Rh site, Rh is bonded in a 9-coordinate geometry to four equivalent Tb and five Sn atoms. There are a spread of Rh–Sn bond distances ranging from 2.64–2.78 Å. In the third Rh site, Rh is bonded in a 7-coordinate geometry to seven Sn atoms. There are a spread of Rh–Sn bond distances ranging from 2.73–2.80 Å. There are five inequivalent Sn sites. In the first Sn site, Sn is bonded in a 4-coordinate geometry to two equivalent Tb and four Rh atoms. In the second Sn site, Sn is bonded in a 6-coordinate geometry to two equivalent Tb and four Rh atoms. In the third Sn site, Sn is bonded in a 3-coordinate geometry to four Tb, three Rh, and one Sn atom. The Sn–Sn bond length is 3.15 Å. In the fourth Sn site, Sn is bonded in a 12-coordinate geometry to four equivalent Tb and four Rh atoms. In the fifth Sn site, Sn is bonded in a 5-coordinate geometry to two equivalent Tb, three equivalent Rh, and one Sn atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaNd(SnS3)2 by Materials Project

BaNd(SnS3)2 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Ba–S bond distances ranging from 3.16–3.71 Å. In the second Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to nine S2- atoms. There are a spread of Ba–S bond distances ranging from 3.27–3.50 Å. There are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Nd–S bond distances ranging from 2.90–3.14 Å. In the second Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Nd–S bond distances ranging from 2.90–3.25 Å. There are four inequivalent Sn+3.50+ sites. In the first Sn+3.50+ site, Sn+3.50+ is bonded to five S2- atoms to form distorted SnS5 square pyramids that share corners with two equivalent SnS5 trigonal bipyramids, edges with two equivalent SnS6 octahedra, and edges with two equivalent SnS5 square pyramids. There are a spread of Sn–S bond distances ranging from 2.82–3.00 Å. In the second Sn+3.50+ site, Sn+3.50+ is bonded to six S2- atoms to form SnS6 octahedra that share edges with two equivalent SnS6 octahedra and edges with two equivalent SnS5 square pyramids. There are a spread of Sn–S bond distances ranging from 2.53–2.67 Å. In the third Sn+3.50+ site, Sn+3.50+ is bonded to five S2- atoms to form corner-sharing SnS5 trigonal bipyramids. There are a spread of Sn–S bond distances ranging from 2.48–2.57 Å. In the fourth Sn+3.50+ site, Sn+3.50+ is bonded to five S2- atoms to form corner-sharing SnS5 trigonal bipyramids. There are a spread of Sn–S bond distances ranging from 2.45–2.59 Å. There are twelve inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Ba2+ and three Sn+3.50+ atoms to form distorted SBa2Sn3 square pyramids that share corners with eight SBa2Nd2Sn square pyramids, corners with two equivalent SNdSn3 trigonal pyramids, edges with five SBa2Sn3 square pyramids, and a faceface with one SBa2Nd2Sn square pyramid. In the second S2- site, S2- is bonded to two equivalent Ba2+, two equivalent Nd3+, and one Sn+3.50+ atom to form distorted SBa2Nd2Sn square pyramids that share corners with nine SBa2Sn3 square pyramids, edges with five SBa2Sn3 square pyramids, and a faceface with one SBa2Nd2Sn square pyramid. In the third S2- site, S2- is bonded to two equivalent Ba2+, two equivalent Nd3+, and one Sn+3.50+ atom to form distorted SBa2Nd2Sn square pyramids that share corners with eight SBa2Sn3 square pyramids, edges with five SBa2Nd2Sn square pyramids, and a faceface with one SBa2Sn3 square pyramid. In the fourth S2- site, S2- is bonded in a trigonal non-coplanar geometry to two equivalent Nd3+ and one Sn+3.50+ atom. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, one Nd3+, and two equivalent Sn+3.50+ atoms. In the sixth S2- site, S2- is bonded to one Nd3+ and three Sn+3.50+ atoms to form distorted SNdSn3 trigonal pyramids that share corners with six SBa2Sn3 square pyramids, corners with two equivalent SNdSn3 trigonal pyramids, edges with two equivalent SBa2Sn3 square pyramids, and edges with two equivalent SBa2Nd2Sn trigonal bipyramids. In the seventh S2- site, S2- is bonded in a 4-coordinate geometry to one Ba2+, one Nd3+, and two equivalent Sn+3.50+ atoms. In the eighth S2- site, S2- is bonded in a 2-coordinate geometry to one Ba2+, one Nd3+, and two equivalent Sn+3.50+ atoms. In the ninth S2- site, S2- is bonded to two equivalent Ba2+, two equivalent Nd3+, and one Sn+3.50+ atom to form distorted SBa2Nd2Sn trigonal bipyramids that share corners with nine SBa2Nd2Sn square pyramids, edges with four SBa2Nd2Sn square pyramids, edges with two equivalent SBa2Nd2Sn trigonal bipyramids, and edges with two equivalent SNdSn3 trigonal pyramids. In the tenth S2- site, S2- is bonded to two equivalent Ba2+, two equivalent Nd3+, and one Sn+3.50+ atom to form distorted SBa2Nd2Sn square pyramids that share corners with five SBa2Nd2Sn square pyramids, corners with four equivalent SBa2Nd2Sn trigonal bipyramids, corners with two equivalent SNdSn3 trigonal pyramids, edges with three SBa2Nd2Sn square pyramids, edges with two equivalent SBa2Nd2Sn trigonal bipyramids, and a faceface with one SBa2Nd2Sn square pyramid. In the eleventh S2- site, S2- is bonded to two equivalent Ba2+ and three Sn+3.50+ atoms to form distorted SBa2Sn3 square pyramids that share corners with four SBa2Sn3 square pyramids, corners with three equivalent SBa2Nd2Sn trigonal bipyramids, edges with four SBa2Sn3 square pyramids, an edgeedge with one SBa2Nd2Sn trigonal bipyramid, and edges with two equivalent SNdSn3 trigonal pyramids. In the twelfth S2- site, S2- is bonded to two equivalent Ba2+, two equivalent Nd3+, and one Sn+3.50+ atom to form distorted SBa2Nd2Sn square pyramids that share corners with eight SBa2Sn3 square pyramids, corners with two equivalent SBa2Nd2Sn trigonal bipyramids, corners with two equivalent SNdSn3 trigonal pyramids, edges with four SBa2Sn3 square pyramids, an edgeedge with one SBa2Nd2Sn trigonal bipyramid, and faces with two SBa2Nd2Sn square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y11Sn10 by Materials Project

Sn10Y11 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are four inequivalent Y sites. In the first Y site, Y is bonded to seven Sn atoms to form a mixture of distorted corner, edge, and face-sharing YSn7 pentagonal bipyramids. There are a spread of Y–Sn bond distances ranging from 3.08–3.47 Å. In the second Y site, Y is bonded in a 7-coordinate geometry to seven Sn atoms. There are a spread of Y–Sn bond distances ranging from 2.94–3.59 Å. In the third Y site, Y is bonded in a 9-coordinate geometry to nine Sn atoms. There are a spread of Y–Sn bond distances ranging from 3.42–3.84 Å. In the fourth Y site, Y is bonded in a 7-coordinate geometry to seven Sn atoms. There are a spread of Y–Sn bond distances ranging from 3.08–3.29 Å. There are five inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to eight Y atoms. In the second Sn site, Sn is bonded in a 9-coordinate geometry to nine Y atoms. In the third Sn site, Sn is bonded in a 11-coordinate geometry to seven Y and four Sn atoms. There are two shorter (3.02 Å) and two longer (3.27 Å) Sn–Sn bond lengths. In the fourth Sn site, Sn is bonded in a 8-coordinate geometry to eight Y atoms. In the fifth Sn site, Sn is bonded in a 2-coordinate geometry to eight Y and two Sn atoms. The Sn–Sn bond length is 2.91 Å.

36 MATERIALS SCIENCE↗
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↗