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DOE OSTI2020

Materials Data on Zr5Sn4 by Materials Project

Zr5Sn4 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 6-coordinate geometry to six equivalent Sn atoms. All Zr–Sn bond lengths are 3.13 Å. In the second Zr site, Zr is bonded to seven Sn atoms to form a mixture of distorted corner, edge, and face-sharing ZrSn7 pentagonal bipyramids. There are a spread of Zr–Sn bond distances ranging from 2.90–3.13 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded to six equivalent Zr atoms to form distorted face-sharing SnZr6 octahedra. In the second Sn site, Sn is bonded in a 9-coordinate geometry to nine Zr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ni3(SnS)2 by Materials Project

Ni3Sn2S2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ni is bonded in a distorted linear geometry to four Sn and two equivalent S atoms. There are two shorter (2.72 Å) and two longer (2.77 Å) Ni–Sn bond lengths. Both Ni–S bond lengths are 2.18 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded to six equivalent Ni and two equivalent S atoms to form corner-sharing SnNi6S2 hexagonal bipyramids. Both Sn–S bond lengths are 2.91 Å. In the second Sn site, Sn is bonded in a distorted hexagonal planar geometry to six equivalent Ni atoms. S is bonded in a 4-coordinate geometry to three equivalent Ni and one Sn atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li(Sn3Pd)2 by Materials Project

Li(PdSn3)2 is Khatyrkite-derived structured and crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Li is bonded in a distorted q6 geometry to two equivalent Pd and eight equivalent Sn atoms. Both Li–Pd bond lengths are 2.85 Å. All Li–Sn bond lengths are 2.99 Å. Pd is bonded in a 9-coordinate geometry to one Li and eight Sn atoms. There are four shorter (2.82 Å) and four longer (2.97 Å) Pd–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 7-coordinate geometry to four equivalent Pd atoms. In the second Sn site, Sn is bonded in a 4-coordinate geometry to two equivalent Li and two equivalent Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on EuCu9Sn4 by Materials Project

EuCu9Sn4 is Bergman Structure: Mg32(Al,Zn)49 Bergman-like structured and crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Eu is bonded in a 8-coordinate geometry to sixteen Cu and eight equivalent Sn atoms. There are eight shorter (3.60 Å) and eight longer (3.65 Å) Eu–Cu bond lengths. All Eu–Sn bond lengths are 3.52 Å. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded in a 12-coordinate geometry to two equivalent Eu, six Cu, and four equivalent Sn atoms. There are a spread of Cu–Cu bond distances ranging from 2.54–2.76 Å. There are a spread of Cu–Sn bond distances ranging from 2.60–2.70 Å. In the second Cu site, Cu is bonded in a 12-coordinate geometry to two equivalent Eu, six Cu, and four equivalent Sn atoms. There are a spread of Cu–Cu bond distances ranging from 2.56–2.99 Å. There are two shorter (2.75 Å) and two longer (2.79 Å) Cu–Sn bond lengths. In the third Cu site, Cu is bonded in a cuboctahedral geometry to eight Cu and four equivalent Sn atoms. All Cu–Sn bond lengths are 2.77 Å. Sn is bonded in a 11-coordinate geometry to two equivalent Eu and nine Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaCdSn by Materials Project

CaCdSn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Ca is bonded in a 5-coordinate geometry to six equivalent Cd and five Sn atoms. There are two shorter (3.45 Å) and four longer (3.70 Å) Ca–Cd bond lengths. There are one shorter (3.26 Å) and four longer (3.30 Å) Ca–Sn bond lengths. Cd is bonded in a 12-coordinate geometry to six equivalent Ca, two equivalent Cd, and four Sn atoms. Both Cd–Cd bond lengths are 3.39 Å. There are two shorter (2.94 Å) and two longer (3.07 Å) Cd–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to three equivalent Ca and six equivalent Cd atoms. In the second Sn site, Sn is bonded in a 9-coordinate geometry to six equivalent Ca and three equivalent Cd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na6ZnSn2 by Materials Project

Na6ZnSn2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Na sites. In the first Na site, Na is bonded in a distorted trigonal planar geometry to two equivalent Na and three equivalent Sn atoms. There are one shorter (3.28 Å) and one longer (3.49 Å) Na–Na bond lengths. There are one shorter (3.26 Å) and two longer (3.30 Å) Na–Sn bond lengths. In the second Na site, Na is bonded in a 1-coordinate geometry to one Na and four equivalent Sn atoms. The Na–Na bond length is 3.25 Å. There are a spread of Na–Sn bond distances ranging from 3.18–3.74 Å. In the third Na site, Na is bonded in a 3-coordinate geometry to five Na, three equivalent Zn, and three equivalent Sn atoms. Both Na–Na bond lengths are 3.22 Å. There are one shorter (3.13 Å) and two longer (3.47 Å) Na–Zn bond lengths. There are two shorter (3.34 Å) and one longer (3.55 Å) Na–Sn bond lengths. Zn is bonded in a 4-coordinate geometry to six equivalent Na and two equivalent Sn atoms. Both Zn–Sn bond lengths are 2.61 Å. Sn is bonded in a 11-coordinate geometry to ten Na and one Zn atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ni2Sn4Au by Materials Project

AuNi2Sn4 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ni is bonded in a body-centered cubic geometry to one Au and seven Sn atoms. The Ni–Au bond length is 2.68 Å. There are a spread of Ni–Sn bond distances ranging from 2.63–2.74 Å. Au is bonded in a body-centered cubic geometry to two equivalent Ni and six equivalent Sn atoms. All Au–Sn bond lengths are 2.89 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded to four equivalent Ni atoms to form a mixture of distorted corner and edge-sharing SnNi4 tetrahedra. In the second Sn site, Sn is bonded in a 6-coordinate geometry to three equivalent Ni and three equivalent Au atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiSn by Materials Project

LiSn is beta-prime cadmium gold-like structured and crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded in a 8-coordinate geometry to eight Sn atoms. There are a spread of Li–Sn bond distances ranging from 3.00–3.10 Å. In the second Li site, Li is bonded in a distorted body-centered cubic geometry to eight Sn atoms. There are four shorter (3.05 Å) and four longer (3.07 Å) Li–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 12-coordinate geometry to eight Li atoms. In the second Sn site, Sn is bonded in a distorted body-centered cubic geometry to eight Li atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YbCu9Sn4 by Materials Project

YbCu9Sn4 is Bergman Structure: Mg32(Al,Zn)49 Bergman-like structured and crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Yb is bonded in a 8-coordinate geometry to sixteen Cu and eight equivalent Sn atoms. There are eight shorter (3.58 Å) and eight longer (3.63 Å) Yb–Cu bond lengths. All Yb–Sn bond lengths are 3.50 Å. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded to two equivalent Yb, six Cu, and four equivalent Sn atoms to form a mixture of distorted corner, edge, and face-sharing CuYb2Cu6Sn4 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.53–2.76 Å. There are a spread of Cu–Sn bond distances ranging from 2.58–2.69 Å. In the second Cu site, Cu is bonded in a 12-coordinate geometry to two equivalent Yb, six Cu, and four equivalent Sn atoms. There are a spread of Cu–Cu bond distances ranging from 2.54–2.99 Å. There are two shorter (2.74 Å) and two longer (2.79 Å) Cu–Sn bond lengths. In the third Cu site, Cu is bonded to eight Cu and four equivalent Sn atoms to form a mixture of corner and face-sharing CuCu8Sn4 cuboctahedra. All Cu–Sn bond lengths are 2.76 Å. Sn is bonded in a 11-coordinate geometry to two equivalent Yb and nine Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YbMgSn by Materials Project

YbMgSn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Mg is bonded in a 4-coordinate geometry to four Sn atoms. There are two shorter (2.93 Å) and two longer (3.03 Å) Mg–Sn bond lengths. Yb is bonded in a 5-coordinate geometry to five Sn atoms. All Yb–Sn bond lengths are 3.28 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to six equivalent Mg and three equivalent Yb atoms. In the second Sn site, Sn is bonded in a 9-coordinate geometry to three equivalent Mg and six equivalent Yb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na15SnGe8P by Materials Project

Na15Ge8SnP crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are six inequivalent Na sites. In the first Na site, Na is bonded in a 2-coordinate geometry to four Ge and one P atom. There are a spread of Na–Ge bond distances ranging from 3.02–3.26 Å. The Na–P bond length is 2.89 Å. In the second Na site, Na is bonded in a 1-coordinate geometry to two equivalent Sn, two Ge, and one P atom. Both Na–Sn bond lengths are 3.72 Å. There are one shorter (3.17 Å) and one longer (3.20 Å) Na–Ge bond lengths. The Na–P bond length is 2.93 Å. In the third Na site, Na is bonded in a 12-coordinate geometry to two equivalent Sn and four Ge atoms. Both Na–Sn bond lengths are 3.52 Å. There are a spread of Na–Ge bond distances ranging from 3.35–3.44 Å. In the fourth Na site, Na is bonded to one Sn, two equivalent Ge, and one P atom to form corner-sharing NaSnGe2P tetrahedra. The Na–Sn bond length is 3.25 Å. Both Na–Ge bond lengths are 3.22 Å. The Na–P bond length is 3.03 Å. In the fifth Na site, Na is bonded in a 2-coordinate geometry to one Sn and five Ge atoms. The Na–Sn bond length is 3.75 Å. There are a spread of Na–Ge bond distances ranging from 3.16–3.40 Å. In the sixth Na site, Na is bonded in a 1-coordinate geometry to four equivalent Ge and one P atom. All Na–Ge bond lengths are 3.13 Å. The Na–P bond length is 2.89 Å. Sn is bonded in a 2-coordinate geometry to fourteen Na atoms. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a distorted q6 geometry to eight Na and three Ge atoms. There are two shorter (2.59 Å) and one longer (2.65 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six Na and three Ge atoms. Both Ge–Ge bond lengths are 2.65 Å. In the third Ge site, Ge is bonded in a 10-coordinate geometry to seven Na and three Ge atoms. The Ge–Ge bond length is 2.56 Å. P is bonded in a 9-coordinate geometry to nine Na atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaCu9Sn4 by Materials Project

CaCu9Sn4 is Bergman Structure: Mg32(Al,Zn)49 Bergman-like structured and crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Ca is bonded in a 8-coordinate geometry to sixteen Cu and eight equivalent Sn atoms. There are eight shorter (3.60 Å) and eight longer (3.65 Å) Ca–Cu bond lengths. All Ca–Sn bond lengths are 3.52 Å. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded in a 12-coordinate geometry to two equivalent Ca, six Cu, and four equivalent Sn atoms. There are a spread of Cu–Cu bond distances ranging from 2.56–2.99 Å. There are two shorter (2.75 Å) and two longer (2.79 Å) Cu–Sn bond lengths. In the second Cu site, Cu is bonded to two equivalent Ca, six Cu, and four equivalent Sn atoms to form a mixture of distorted corner, edge, and face-sharing CuCa2Cu6Sn4 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.54–2.66 Å. There are a spread of Cu–Sn bond distances ranging from 2.60–2.70 Å. In the third Cu site, Cu is bonded to eight Cu and four equivalent Sn atoms to form a mixture of corner and face-sharing CuCu8Sn4 cuboctahedra. All Cu–Sn bond lengths are 2.77 Å. Sn is bonded in a 11-coordinate geometry to two equivalent Ca and nine Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn3Sn2 by Materials Project

Mn3Sn2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a 11-coordinate geometry to five Mn and six Sn atoms. There are a spread of Mn–Mn bond distances ranging from 2.63–2.83 Å. There are a spread of Mn–Sn bond distances ranging from 2.69–2.98 Å. In the second Mn site, Mn is bonded to six equivalent Mn and five Sn atoms to form a mixture of distorted face and corner-sharing MnMn6Sn5 trigonal bipyramids. There are a spread of Mn–Sn bond distances ranging from 2.62–2.72 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to nine Mn atoms. In the second Sn site, Sn is bonded in a 8-coordinate geometry to eight Mn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdCu9Sn4 by Materials Project

NdCu9Sn4 is Bergman Structure: Mg32(Al,Zn)49 Bergman-like structured and crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Nd is bonded in a 8-coordinate geometry to sixteen Cu and eight equivalent Sn atoms. There are eight shorter (3.59 Å) and eight longer (3.63 Å) Nd–Cu bond lengths. All Nd–Sn bond lengths are 3.50 Å. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded in a 12-coordinate geometry to two equivalent Nd, six Cu, and four equivalent Sn atoms. There are a spread of Cu–Cu bond distances ranging from 2.52–3.00 Å. There are two shorter (2.75 Å) and two longer (2.80 Å) Cu–Sn bond lengths. In the second Cu site, Cu is bonded in a 12-coordinate geometry to two equivalent Nd, six Cu, and four equivalent Sn atoms. There are a spread of Cu–Cu bond distances ranging from 2.54–2.67 Å. There are a spread of Cu–Sn bond distances ranging from 2.58–2.69 Å. In the third Cu site, Cu is bonded in a cuboctahedral geometry to eight Cu and four equivalent Sn atoms. All Cu–Sn bond lengths are 2.76 Å. Sn is bonded in a 11-coordinate geometry to two equivalent Nd and nine Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y(Sn3Ru2)2 by Materials Project

YRu4Sn6 crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. Y is bonded in a 12-coordinate geometry to four equivalent Ru and twelve Sn atoms. All Y–Ru bond lengths are 3.29 Å. There are a spread of Y–Sn bond distances ranging from 3.38–3.77 Å. Ru is bonded in a 7-coordinate geometry to one Y, two equivalent Ru, and six Sn atoms. Both Ru–Ru bond lengths are 2.84 Å. There are a spread of Ru–Sn bond distances ranging from 2.60–2.81 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 5-coordinate geometry to two equivalent Y and four equivalent Ru atoms. In the second Sn site, Sn is bonded in a 6-coordinate geometry to two equivalent Y and four equivalent Ru atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Sn3(PO4)4 by Materials Project

Li3Sn3(PO4)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.55 Å. In the second Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one SnO6 octahedra, corners with three PO4 tetrahedra, an edgeedge with one SnO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Li–O bond distances ranging from 1.96–2.33 Å. In the third Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.90–2.64 Å. In the fourth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.47 Å. In the fifth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 square pyramids that share a cornercorner with one SnO6 octahedra, corners with three PO4 tetrahedra, an edgeedge with one SnO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of Li–O bond distances ranging from 1.92–2.32 Å. In the sixth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 square pyramids that share a cornercorner with one SnO6 octahedra, corners with three PO4 tetrahedra, an edgeedge with one SnO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 68°. There are a spread of Li–O bond distances ranging from 1.92–2.46 Å. In the seventh Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.90–2.53 Å. In the eighth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.88–2.52 Å. In the ninth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.90–2.51 Å. There are nine inequivalent Sn3+ sites. In the first Sn3+ site, Sn3+ is bonded to six O2- atoms to form SnO6 octahedra that share a cornercorner with one LiO5 square pyramid and corners with six PO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.22–2.64 Å. In the second Sn3+ site, Sn3+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Sn–O bond distances ranging from 2.12–2.40 Å. In the third Sn3+ site, Sn3+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Sn–O bond distances ranging from 2.22–2.76 Å. In the fourth Sn3+ site, Sn3+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO5 square pyramid. There are a spread of Sn–O bond distances ranging from 2.02–2.15 Å. In the fifth Sn3+ site, Sn3+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six PO4 tetrahedra and a cornercorner with one LiO5 trigonal bipyramid. There are a spread of Sn–O bond distances ranging from 2.08–2.13 Å. In the sixth Sn3+ site, Sn3+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO5 square pyramid. There are a spread of Sn–O bond distances ranging from 2.05–2.23 Å. In the seventh Sn3+ site, Sn3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sn–O bond distances ranging from 2.20–2.60 Å. In the eighth Sn3+ site, Sn3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sn–O bond distances ranging from 2.22–2.70 Å. In the ninth Sn3+ site, Sn3+ is bonded to six O2- atoms to form SnO6 octahedra that share a cornercorner with one LiO5 square pyramid and corners with six PO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.06–2.23 Å. There are twelve inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three SnO6 octahedra and an edgeedge with one LiO5 square pyramid. The corner-sharing octahedra tilt angles range from 25–48°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three SnO6 octahedra and a cornercorner with one LiO5 square pyramid. The corner-sharing octahedra tilt angles range from 34–43°. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three SnO6 octahedra and a cornercorner with one LiO5 square pyramid. The corner-sharing octahedra tilt angles range from 40–50°. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three SnO6 octahedra and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 31–48°. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three SnO6 octahedra. The corner-sharing octahedra tilt angles range from 19–62°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three SnO6 octahedra, a cornercorner with one LiO5 square pyramid, and a cornercorner with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 29–46°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three SnO6 octahedra, a cornercorner with one LiO5 square pyramid, and a cornercorner with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 18–58°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three SnO6 octahedra. The corner-sharing octahedra tilt angles range from 33–50°. There are a spread of P–O bond distances ranging from 1.50–1.60 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three SnO6 octahedra. The corner-sharing octahedra tilt angles range from 41–50°. There are a spread of P–O bond distances ranging from 1.50–1.58 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three SnO6 octahedra and a cornercorner with one LiO5 square pyramid. The corner-sharing octahedra tilt angles range from 21–58°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three SnO6 octahedra, a cornercorner with one LiO5 square pyramid, and a cornercorner with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 34–52°. There are a spread of P–O bond distances ranging from 1.55–1.58 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three SnO6 octahedra and an edgeedge with one LiO5 square pyramid. The corner-sharing octahedra tilt angles range from 31–49°. There are a spread of P–O bond distances ranging from 1.50–1.59 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Sn3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Sn3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sn3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Sn3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sn3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Sn3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Sn3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Sn3+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sn3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sn3+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sn3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Sn3+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Sn3+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sn3+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sn3+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sn3+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Sn3+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sn3+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sn3+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sn3+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sn3+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Sn3+, and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sn3+, and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sn3+, and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Sn3+, and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Sn3+ and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Sn3+, and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a 2-coordinate geometry to two Sn3+ and one P5+ atom. In the thirty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sn3+, and one P5+ atom. In the thirty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Sn3+ and one P5+ atom. In the thirty-fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Sn3+, and one P5+ atom. In the thirty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Sn3+, and one P5+ atom. In the thirty-seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Sn3+ and one P5+ atom. In the thirty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to one

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sn2N2O by Materials Project

Sn2N2O is beta indium sulfide-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are six inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to four N3- atoms to form corner-sharing SnN4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–59°. All Sn–N bond lengths are 2.11 Å. In the second Sn4+ site, Sn4+ is bonded to three equivalent N3- and three equivalent O2- atoms to form SnN3O3 octahedra that share corners with three equivalent SnN4 tetrahedra and edges with six SnN4O2 octahedra. All Sn–N bond lengths are 2.20 Å. All Sn–O bond lengths are 2.13 Å. In the third Sn4+ site, Sn4+ is bonded to four equivalent N3- and two equivalent O2- atoms to form SnN4O2 octahedra that share corners with four equivalent SnN4 tetrahedra and edges with six SnN3O3 octahedra. All Sn–N bond lengths are 2.22 Å. Both Sn–O bond lengths are 2.12 Å. In the fourth Sn4+ site, Sn4+ is bonded to four N3- and two equivalent O2- atoms to form SnN4O2 octahedra that share corners with four SnN4 tetrahedra and edges with six SnN3O3 octahedra. There are two shorter (2.19 Å) and two longer (2.21 Å) Sn–N bond lengths. Both Sn–O bond lengths are 2.12 Å. In the fifth Sn4+ site, Sn4+ is bonded to four N3- atoms to form corner-sharing SnN4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–58°. There are one shorter (2.10 Å) and three longer (2.13 Å) Sn–N bond lengths. In the sixth Sn4+ site, Sn4+ is bonded to six equivalent N3- atoms to form SnN6 octahedra that share corners with six equivalent SnN4 tetrahedra and edges with six equivalent SnN4O2 octahedra. All Sn–N bond lengths are 2.21 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted rectangular see-saw-like geometry to four Sn4+ atoms. In the second N3- site, N3- is bonded to four Sn4+ atoms to form a mixture of distorted edge and corner-sharing NSn4 trigonal pyramids. In the third N3- site, N3- is bonded to four Sn4+ atoms to form a mixture of distorted edge and corner-sharing NSn4 trigonal pyramids. In the fourth N3- site, N3- is bonded to four Sn4+ atoms to form a mixture of distorted edge and corner-sharing NSn4 trigonal pyramids. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Sn4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Sn4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiNdSn2 by Materials Project

LiNdSn2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Li is bonded in a 5-coordinate geometry to four equivalent Nd and five Sn atoms. All Li–Nd bond lengths are 3.47 Å. There are a spread of Li–Sn bond distances ranging from 2.53–2.68 Å. Nd is bonded in a 4-coordinate geometry to four equivalent Li and ten Sn atoms. There are a spread of Nd–Sn bond distances ranging from 3.42–3.66 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded to four equivalent Li and four equivalent Nd atoms to form a mixture of distorted edge and face-sharing SnLi4Nd4 tetrahedra. In the second Sn site, Sn is bonded in a distorted single-bond geometry to one Li and six equivalent Nd atoms.

36 MATERIALS SCIENCE↗