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DOE OSTI2020

Materials Data on Ce5Sn4 by Materials Project

Ce5Sn4 is Magnesium tetraboride-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three 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 3.17–3.36 Å. In the second Ce site, Ce is bonded in a 7-coordinate geometry to seven Sn atoms. There are a spread of Ce–Sn bond distances ranging from 3.22–3.69 Å. In the third Ce site, Ce is bonded to six Sn atoms to form distorted corner-sharing CeSn6 octahedra. The corner-sharing octahedra tilt angles range from 47–60°. There are a spread of Ce–Sn bond distances ranging from 3.21–3.49 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to eight Ce and one Sn atom. The Sn–Sn bond length is 2.96 Å. In the second Sn site, Sn is bonded in a 8-coordinate geometry to eight Ce atoms. In the third Sn site, Sn is bonded in a 9-coordinate geometry to eight Ce and one Sn atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sn2OF5 by Materials Project

Sn2OF5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Sn+3.50+ sites. In the first Sn+3.50+ site, Sn+3.50+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are six shorter (2.48 Å) and two longer (2.61 Å) Sn–F bond lengths. In the second Sn+3.50+ site, Sn+3.50+ is bonded to two equivalent O2- and four F1- atoms to form corner-sharing SnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 38–51°. Both Sn–O bond lengths are 2.08 Å. There are two shorter (1.97 Å) and two longer (2.09 Å) Sn–F bond lengths. In the third Sn+3.50+ site, Sn+3.50+ is bonded to two equivalent O2- and four F1- atoms to form a mixture of edge and corner-sharing SnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 38–51°. Both Sn–O bond lengths are 2.09 Å. There are a spread of Sn–F bond distances ranging from 1.98–2.14 Å. O2- is bonded in a distorted trigonal planar geometry to three Sn+3.50+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted linear geometry to two Sn+3.50+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two Sn+3.50+ atoms. In the third F1- site, F1- is bonded in a distorted single-bond geometry to two Sn+3.50+ atoms. In the fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Sn+3.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ni10SnP3 by Materials Project

Ni10SnP3 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are seven inequivalent Ni sites. In the first Ni site, Ni is bonded in a 3-coordinate geometry to three equivalent P atoms. All Ni–P bond lengths are 2.29 Å. In the second Ni site, Ni is bonded in a distorted bent 150 degrees geometry to two equivalent Sn and two equivalent P atoms. Both Ni–Sn bond lengths are 2.87 Å. Both Ni–P bond lengths are 2.25 Å. In the third Ni site, Ni is bonded in a 3-coordinate geometry to one Ni, one Sn, and three P atoms. The Ni–Ni bond length is 2.51 Å. The Ni–Sn bond length is 2.61 Å. There are two shorter (2.20 Å) and one longer (2.29 Å) Ni–P bond lengths. In the fourth Ni site, Ni is bonded in a 2-coordinate geometry to one Ni, two Sn, and two equivalent P atoms. The Ni–Ni bond length is 2.78 Å. There are one shorter (2.65 Å) and one longer (3.03 Å) Ni–Sn bond lengths. Both Ni–P bond lengths are 2.29 Å. In the fifth Ni site, Ni is bonded in a 3-coordinate geometry to one Ni, one Sn, and three P atoms. The Ni–Ni bond length is 2.72 Å. The Ni–Sn bond length is 2.61 Å. There are two shorter (2.27 Å) and one longer (2.31 Å) Ni–P bond lengths. In the sixth Ni site, Ni is bonded in a 4-coordinate geometry to nine Ni, one Sn, and three equivalent P atoms. The Ni–Sn bond length is 2.54 Å. All Ni–P bond lengths are 2.40 Å. In the seventh Ni site, Ni is bonded in a 4-coordinate geometry to one Sn and three equivalent P atoms. The Ni–Sn bond length is 2.45 Å. All Ni–P bond lengths are 2.36 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a cuboctahedral geometry to twelve Ni atoms. In the second Sn site, Sn is bonded in a 5-coordinate geometry to fourteen Ni atoms. There are two inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to nine Ni atoms. In the second P site, P is bonded in a body-centered cubic geometry to eight Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La5Sn4 by Materials Project

La5Sn4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent La sites. In the first La site, La is bonded in a 7-coordinate geometry to seven Sn atoms. There are a spread of La–Sn bond distances ranging from 3.33–4.03 Å. In the second La site, La is bonded in a 6-coordinate geometry to six Sn atoms. There are a spread of La–Sn bond distances ranging from 3.22–3.41 Å. In the third La site, La is bonded to six Sn atoms to form corner-sharing LaSn6 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of La–Sn bond distances ranging from 3.31–3.49 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to eight La and one Sn atom. The Sn–Sn bond length is 3.03 Å. In the second Sn site, Sn is bonded in a 7-coordinate geometry to eight La atoms. In the third Sn site, Sn is bonded in a 9-coordinate geometry to eight La and one Sn atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li7Sn2 by Materials Project

Li7Sn2 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are six inequivalent Li sites. In the first Li site, Li is bonded in a distorted body-centered cubic geometry to four equivalent Li and four equivalent Sn atoms. All Li–Li bond lengths are 2.84 Å. All Li–Sn bond lengths are 2.86 Å. In the second Li site, Li is bonded in a 10-coordinate geometry to eight Li and two equivalent Sn atoms. There are four shorter (2.72 Å) and four longer (2.79 Å) Li–Li bond lengths. Both Li–Sn bond lengths are 3.29 Å. In the third Li site, Li is bonded in a 4-coordinate geometry to four Li and four Sn atoms. Both Li–Li bond lengths are 2.68 Å. There are two shorter (2.93 Å) and two longer (2.96 Å) Li–Sn bond lengths. In the fourth Li site, Li is bonded in a 10-coordinate geometry to six Li and four Sn atoms. There are two shorter (2.77 Å) and four longer (2.99 Å) Li–Li bond lengths. There are two shorter (2.88 Å) and two longer (3.09 Å) Li–Sn bond lengths. In the fifth Li site, Li is bonded in a 1-coordinate geometry to seven Li and four Sn atoms. There are two shorter (2.80 Å) and one longer (2.85 Å) Li–Li bond lengths. There are a spread of Li–Sn bond distances ranging from 2.87–3.21 Å. In the sixth Li site, Li is bonded in a 3-coordinate geometry to four Li and three Sn atoms. All Li–Sn bond lengths are 2.83 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to thirteen Li atoms. In the second Sn site, Sn is bonded in a 12-coordinate geometry to twelve Li atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiSn4Au3 by Materials Project

LiAu3Sn4 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Li is bonded to four Au and six Sn atoms to form distorted LiSn6Au4 tetrahedra that share corners with three equivalent SnAu4 tetrahedra and faces with six equivalent LiSn6Au4 tetrahedra. There are one shorter (2.77 Å) and three longer (2.83 Å) Li–Au bond lengths. There are three shorter (3.18 Å) and three longer (3.22 Å) Li–Sn bond lengths. There are three inequivalent Au sites. In the first Au site, Au is bonded in a 8-coordinate geometry to one Li, one Au, and six Sn atoms. The Au–Au bond length is 2.93 Å. There are three shorter (2.84 Å) and three longer (2.96 Å) Au–Sn bond lengths. In the second Au site, Au is bonded in a 8-coordinate geometry to one Au and seven Sn atoms. There are a spread of Au–Sn bond distances ranging from 2.81–3.10 Å. In the third Au site, Au is bonded in a body-centered cubic geometry to three equivalent Li and five Sn atoms. There are a spread of Au–Sn bond distances ranging from 2.74–2.85 Å. There are four inequivalent Sn sites. In the first Sn site, Sn is bonded in a 4-coordinate geometry to three equivalent Li and four Au atoms. In the second Sn site, Sn is bonded to four Au atoms to form SnAu4 tetrahedra that share corners with three equivalent LiSn6Au4 tetrahedra and corners with six equivalent SnAu4 tetrahedra. In the third Sn site, Sn is bonded in a 4-coordinate geometry to three equivalent Li and four Au atoms. In the fourth Sn site, Sn is bonded in a 6-coordinate geometry to six Au atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeSn2Rh by Materials Project

CeRhSn2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 8-coordinate geometry to six equivalent Rh and nine Sn atoms. There are four shorter (3.44 Å) and two longer (3.57 Å) Ce–Rh bond lengths. There are a spread of Ce–Sn bond distances ranging from 3.22–3.54 Å. In the second Ce site, Ce is bonded in a 4-coordinate geometry to four equivalent Rh and ten Sn atoms. All Ce–Rh bond lengths are 3.42 Å. There are a spread of Ce–Sn bond distances ranging from 3.53–3.68 Å. Rh is bonded in a 10-coordinate geometry to five Ce and five Sn atoms. There are a spread of Rh–Sn bond distances ranging from 2.64–2.79 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 3-coordinate geometry to four Ce and three equivalent Rh atoms. In the second Sn site, Sn is bonded in a 2-coordinate geometry to five Ce, two equivalent Rh, and one Sn atom. The Sn–Sn bond length is 2.83 Å. In the third Sn site, Sn is bonded in a 9-coordinate geometry to six Ce, two equivalent Rh, and one Sn atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on UCu5Sn by Materials Project

UCu5Sn crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent U sites. In the first U site, U is bonded in a distorted hexagonal planar geometry to eighteen Cu and two Sn atoms. There are six shorter (2.87 Å) and twelve longer (3.25 Å) U–Cu bond lengths. Both U–Sn bond lengths are 3.36 Å. In the second U site, U is bonded in a distorted hexagonal planar geometry to eighteen Cu and two equivalent Sn atoms. There are six shorter (2.87 Å) and twelve longer (3.25 Å) U–Cu bond lengths. Both U–Sn bond lengths are 3.36 Å. In the third U site, U is bonded in a 6-coordinate geometry to twelve Cu and six equivalent Sn atoms. There are six shorter (3.01 Å) and six longer (3.32 Å) U–Cu bond lengths. All U–Sn bond lengths are 3.35 Å. There are four inequivalent Cu sites. In the first Cu site, Cu is bonded to three equivalent U and nine Cu atoms to form distorted CuU3Cu9 cuboctahedra that share corners with fifteen CuU3Cu9 cuboctahedra, edges with six equivalent CuU3Cu9 cuboctahedra, and faces with twenty-one CuU3Cu7Sn2 cuboctahedra. There are six shorter (2.53 Å) and three longer (2.87 Å) Cu–Cu bond lengths. In the second Cu site, Cu is bonded to three U, seven Cu, and two equivalent Sn atoms to form CuU3Cu7Sn2 cuboctahedra that share corners with seventeen CuU3Cu9 cuboctahedra, edges with six equivalent CuU3Cu7Sn2 cuboctahedra, and faces with fifteen CuU3Cu9 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.48–2.55 Å. Both Cu–Sn bond lengths are 2.80 Å. In the third Cu site, Cu is bonded in a 10-coordinate geometry to three equivalent U, three equivalent Cu, and four equivalent Sn atoms. There are one shorter (2.60 Å) and three longer (2.99 Å) Cu–Sn bond lengths. In the fourth Cu site, Cu is bonded to three equivalent U and nine Cu atoms to form a mixture of distorted corner, edge, and face-sharing CuU3Cu9 cuboctahedra. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 1-coordinate geometry to four U and ten Cu atoms. In the second Sn site, Sn is bonded in a 1-coordinate geometry to four U and ten Cu atoms. All Sn–U bond lengths are 3.35 Å. There are a spread of Sn–Cu bond distances ranging from 2.60–2.99 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu10Sn3 by Materials Project

Cu10Sn3 is Bergman Structure: Mg32(Al,Zn)49 Bergman-derived structured and crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. there are six inequivalent Cu sites. In the first Cu site, Cu is bonded in a distorted q6 geometry to eight Cu and three Sn atoms. There are a spread of Cu–Cu bond distances ranging from 2.58–2.74 Å. All Cu–Sn bond lengths are 2.80 Å. In the second Cu site, Cu is bonded to eight Cu and four Sn atoms to form distorted CuCu8Sn4 cuboctahedra that share corners with ten CuCu6Sn6 cuboctahedra, edges with nine CuCu8Sn4 cuboctahedra, and faces with twelve CuCu8Sn4 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.57–2.86 Å. There are a spread of Cu–Sn bond distances ranging from 2.66–2.92 Å. In the third Cu site, Cu is bonded to six Cu and six Sn atoms to form a mixture of edge, face, and corner-sharing CuCu6Sn6 cuboctahedra. All Cu–Cu bond lengths are 2.63 Å. There are three shorter (2.95 Å) and three longer (3.04 Å) Cu–Sn bond lengths. In the fourth Cu site, Cu is bonded in a 11-coordinate geometry to eight Cu and three Sn atoms. There are one shorter (2.59 Å) and three longer (2.62 Å) Cu–Cu bond lengths. All Cu–Sn bond lengths are 2.69 Å. In the fifth Cu site, Cu is bonded to eight Cu and four Sn atoms to form a mixture of distorted edge, face, and corner-sharing CuCu8Sn4 cuboctahedra. The Cu–Cu bond length is 2.60 Å. There are a spread of Cu–Sn bond distances ranging from 2.66–2.93 Å. In the sixth Cu site, Cu is bonded in a distorted q6 geometry to eight Cu and three Sn atoms. All Cu–Sn bond lengths are 2.80 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to thirteen Cu atoms. In the second Sn site, Sn is bonded in a 9-coordinate geometry to thirteen Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd5Sn4 by Materials Project

Nd5Sn4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Nd sites. In the first Nd site, Nd is bonded in a 6-coordinate geometry to six Sn atoms. There are a spread of Nd–Sn bond distances ranging from 3.14–3.37 Å. In the second Nd site, Nd is bonded in a 7-coordinate geometry to seven Sn atoms. There are a spread of Nd–Sn bond distances ranging from 3.27–3.83 Å. In the third Nd site, Nd is bonded to six Sn atoms to form corner-sharing NdSn6 octahedra. The corner-sharing octahedra tilt angles range from 49–54°. There are a spread of Nd–Sn bond distances ranging from 3.21–3.39 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to eight Nd and one Sn atom. The Sn–Sn bond length is 3.05 Å. In the second Sn site, Sn is bonded in a 8-coordinate geometry to eight Nd atoms. In the third Sn site, Sn is bonded in a 9-coordinate geometry to eight Nd and one Sn atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Nb2Fe3Sn3O16 by Materials Project

Li4Nb2Fe3Sn3O16 is Hausmannite-derived structured and crystallizes in the monoclinic Cm 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 NbO6 octahedra, corners with four SnO6 octahedra, and corners with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 51–65°. There are a spread of Li–O bond distances ranging from 2.00–2.05 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 equivalent FeO6 octahedra, corners with three equivalent NbO6 octahedra, an edgeedge with one FeO6 octahedra, and edges with two equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 62–66°. There are a spread of Li–O bond distances ranging from 1.85–2.10 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with two equivalent SnO6 octahedra, corners with three equivalent NbO6 octahedra, an edgeedge with one SnO6 octahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 53–62°. There are a spread of Li–O bond distances ranging from 1.85–2.08 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent NbO6 octahedra, corners with four FeO6 octahedra, and corners with five SnO6 octahedra. The corner-sharing octahedra tilt angles range from 58–63°. There are one shorter (2.04 Å) and three longer (2.09 Å) Li–O bond lengths. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with two equivalent SnO6 octahedra, corners with four equivalent FeO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with two equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Nb–O bond distances ranging from 1.86–2.36 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent 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 equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 46–53°. There are a spread of Nb–O bond distances ranging from 1.89–2.41 Å. There are two inequivalent Fe+2.67+ sites. In the first Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one NbO6 octahedra, edges with four equivalent SnO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 46°. There are a spread of Fe–O bond distances ranging from 2.07–2.22 Å. In the second Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one NbO6 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 50–52°. There are a spread of Fe–O bond distances ranging from 2.02–2.27 Å. There are two 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 NbO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one NbO6 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 2.07–2.19 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 NbO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one NbO6 octahedra, edges with four equivalent FeO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Sn–O bond distances ranging from 2.03–2.19 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Nb5+, one Fe+2.67+, and one Sn+3.33+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Nb5+, and two equivalent Sn+3.33+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Fe+2.67+, and two equivalent Sn+3.33+ atoms. In the fourth O2- site, O2- is bonded to one Li1+, one Fe+2.67+, and two equivalent Sn+3.33+ atoms to form distorted corner-sharing OLiFeSn2 tetrahedra. In the fifth O2- site, O2- is bonded to one Li1+, two equivalent Fe+2.67+, and one Sn+3.33+ atom to form corner-sharing OLiFe2Sn tetrahedra. In the sixth O2- site, O2- is bonded to one Li1+, one Nb5+, one Fe+2.67+, and one Sn+3.33+ atom to form distorted OLiNbFeSn tetrahedra that share corners with three OLiFeSn2 tetrahedra, a cornercorner with one OLiFe2Sn trigonal pyramid, and an edgeedge with one OLiNbFeSn tetrahedra. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Nb5+, and two equivalent Sn+3.33+ atoms. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Nb5+, and two equivalent Fe+2.67+ atoms. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Nb5+, one Fe+2.67+, and one Sn+3.33+ atom. In the tenth O2- site, O2- is bonded to one Li1+, two equivalent Fe+2.67+, and one Sn+3.33+ atom to form distorted corner-sharing OLiFe2Sn trigonal pyramids. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Nb5+, one Fe+2.67+, 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 Nb5+, and two equivalent Fe+2.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sn3H8C2NO7 by Materials Project

(CH3)2NH2Sn3O7 crystallizes in the monoclinic P2_1 space group. The structure is two-dimensional and consists of two dimethylazanium molecules and one Sn3O7 sheet oriented in the (0, 0, 1) direction. In the Sn3O7 sheet, there are three inequivalent Sn+2.67+ sites. In the first Sn+2.67+ site, Sn+2.67+ is bonded to five O2- atoms to form distorted corner-sharing SnO5 trigonal bipyramids. There are a spread of Sn–O bond distances ranging from 1.91–2.17 Å. In the second Sn+2.67+ site, Sn+2.67+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sn–O bond distances ranging from 1.93–2.15 Å. In the third Sn+2.67+ site, Sn+2.67+ is bonded to four O2- atoms to form corner-sharing SnO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 1.91–2.05 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sn+2.67+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two Sn+2.67+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sn+2.67+ atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Sn+2.67+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Sn+2.67+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sn+2.67+ atoms. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Sn+2.67+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sn3H6CNO7 by Materials Project

Sn3CNH6O7 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one Sn3CNH6O7 sheet oriented in the (1, 0, 0) direction. there are three inequivalent Sn+2.33+ sites. In the first Sn+2.33+ site, Sn+2.33+ is bonded to five O2- atoms to form a mixture of distorted edge and corner-sharing SnO5 trigonal bipyramids. There are a spread of Sn–O bond distances ranging from 1.93–2.27 Å. In the second Sn+2.33+ site, Sn+2.33+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sn–O bond distances ranging from 1.88–2.19 Å. In the third Sn+2.33+ site, Sn+2.33+ is bonded to five O2- atoms to form corner-sharing SnO5 trigonal bipyramids. There are a spread of Sn–O bond distances ranging from 1.93–2.12 Å. C4+ is bonded in a tetrahedral geometry to one N3- and three H1+ atoms. The C–N bond length is 1.49 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. N3- is bonded in a distorted tetrahedral geometry to one C4+ and three H1+ atoms. There are a spread of N–H bond distances ranging from 1.03–1.07 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the fifth H1+ site, H1+ is bonded in a distorted single-bond geometry to one N3- and one O2- atom. The H–O bond length is 1.66 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sn+2.33+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to three Sn+2.33+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sn+2.33+ atoms. In the fourth O2- site, O2- is bonded in a water-like geometry to one Sn+2.33+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sn+2.33+ atoms. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Sn+2.33+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Sn+2.33+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K4Sn20Hg3 by Materials Project

K4Hg3Sn20 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a distorted body-centered cubic geometry to eight equivalent Sn atoms. All K–Sn bond lengths are 3.94 Å. In the second K site, K is bonded in a 8-coordinate geometry to eight equivalent Sn atoms. All K–Sn bond lengths are 4.18 Å. Hg is bonded to four equivalent Sn atoms to form HgSn4 tetrahedra that share corners with four equivalent SnK2Sn3Hg tetrahedra. All Hg–Sn bond lengths are 2.89 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a distorted pentagonal planar geometry to one K and four Sn atoms. There are three shorter (2.89 Å) and one longer (2.91 Å) Sn–Sn bond lengths. In the second Sn site, Sn is bonded to two equivalent K, one Hg, and three Sn atoms to form distorted SnK2Sn3Hg tetrahedra that share a cornercorner with one HgSn4 tetrahedra, corners with fourteen equivalent SnK2Sn3Hg tetrahedra, edges with two equivalent SnK2Sn3Hg tetrahedra, and a faceface with one SnK2Sn3Hg tetrahedra. The Sn–Sn bond length is 2.91 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy2(InSn)3 by Materials Project

Dy2(InSn)3 is beta Cu3Ti-derived structured and crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Dy is bonded to six In and six Sn atoms to form DyIn6Sn6 cuboctahedra that share corners with twelve equivalent DyIn6Sn6 cuboctahedra, edges with twelve InDy4In2Sn6 cuboctahedra, edges with twelve SnDy4In4Sn4 cuboctahedra, faces with six equivalent DyIn6Sn6 cuboctahedra, faces with six InDy4In2Sn6 cuboctahedra, and faces with six SnDy4In4Sn4 cuboctahedra. There are four shorter (3.31 Å) and two longer (3.32 Å) Dy–In bond lengths. There are a spread of Dy–Sn bond distances ranging from 3.29–3.31 Å. There are two inequivalent In sites. In the first In site, In is bonded to four equivalent Dy, two equivalent In, and six Sn atoms to form distorted InDy4In2Sn6 cuboctahedra that share corners with twelve equivalent InDy4In2Sn6 cuboctahedra, edges with four equivalent InDy4In4Sn4 cuboctahedra, edges with eight equivalent DyIn6Sn6 cuboctahedra, edges with twelve SnDy4In4Sn4 cuboctahedra, faces with four equivalent DyIn6Sn6 cuboctahedra, faces with six SnDy4In4Sn4 cuboctahedra, and faces with eight InDy4In2Sn6 cuboctahedra. Both In–In bond lengths are 3.30 Å. There are two shorter (3.30 Å) and four longer (3.31 Å) In–Sn bond lengths. In the second In site, In is bonded to four equivalent Dy, four equivalent In, and four equivalent Sn atoms to form distorted InDy4In4Sn4 cuboctahedra that share corners with four equivalent InDy4In4Sn4 cuboctahedra, corners with eight equivalent SnDy4In4Sn4 cuboctahedra, edges with eight equivalent DyIn6Sn6 cuboctahedra, edges with eight equivalent InDy4In2Sn6 cuboctahedra, edges with eight equivalent SnDy4In4Sn4 cuboctahedra, faces with four equivalent DyIn6Sn6 cuboctahedra, faces with six SnDy4In4Sn4 cuboctahedra, and faces with eight InDy4In2Sn6 cuboctahedra. All In–Sn bond lengths are 3.31 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded to four equivalent Dy, four equivalent In, and four equivalent Sn atoms to form distorted SnDy4In4Sn4 cuboctahedra that share corners with four equivalent SnDy4In4Sn4 cuboctahedra, corners with eight equivalent InDy4In4Sn4 cuboctahedra, edges with eight equivalent DyIn6Sn6 cuboctahedra, edges with eight equivalent InDy4In2Sn6 cuboctahedra, edges with eight equivalent SnDy4In8 cuboctahedra, faces with four equivalent DyIn6Sn6 cuboctahedra, faces with six InDy4In2Sn6 cuboctahedra, and faces with eight SnDy4In4Sn4 cuboctahedra. All Sn–Sn bond lengths are 3.31 Å. In the second Sn site, Sn is bonded to four equivalent Dy and eight In atoms to form SnDy4In8 cuboctahedra that share corners with twelve SnDy4In8 cuboctahedra, edges with eight equivalent DyIn6Sn6 cuboctahedra, edges with eight equivalent InDy4In2Sn6 cuboctahedra, edges with eight equivalent SnDy4In4Sn4 cuboctahedra, faces with four equivalent DyIn6Sn6 cuboctahedra, faces with six SnDy4In8 cuboctahedra, and faces with eight InDy4In2Sn6 cuboctahedra. In the third Sn site, Sn is bonded to four equivalent Dy, four equivalent In, and four equivalent Sn atoms to form distorted SnDy4In4Sn4 cuboctahedra that share corners with twelve SnDy4In8 cuboctahedra, edges with eight equivalent DyIn6Sn6 cuboctahedra, edges with sixteen InDy4In2Sn6 cuboctahedra, faces with four equivalent DyIn6Sn6 cuboctahedra, faces with four equivalent InDy4In2Sn6 cuboctahedra, and faces with ten SnDy4In4Sn4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YEr(SnPd2)2 by Materials Project

ErY(Pd2Sn)2 is Tungsten-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Er is bonded in a body-centered cubic geometry to eight Pd and six equivalent Sn atoms. There are two shorter (2.92 Å) and six longer (2.94 Å) Er–Pd bond lengths. All Er–Sn bond lengths are 3.39 Å. Y is bonded in a body-centered cubic geometry to eight Pd and six equivalent Sn atoms. There are two shorter (2.94 Å) and six longer (2.95 Å) Y–Pd bond lengths. All Y–Sn bond lengths are 3.39 Å. There are six inequivalent Pd sites. In the first Pd site, Pd is bonded in a body-centered cubic geometry to three equivalent Er, one Y, and four equivalent Sn atoms. There are one shorter (2.92 Å) and three longer (2.95 Å) Pd–Sn bond lengths. In the second Pd site, Pd is bonded in a body-centered cubic geometry to one Er, three equivalent Y, and four equivalent Sn atoms. All Pd–Sn bond lengths are 2.94 Å. In the third Pd site, Pd is bonded in a body-centered cubic geometry to one Er, three equivalent Y, and four equivalent Sn atoms. All Pd–Sn bond lengths are 2.94 Å. In the fourth Pd site, Pd is bonded in a body-centered cubic geometry to three equivalent Er, one Y, and four equivalent Sn atoms. There are one shorter (2.92 Å) and three longer (2.95 Å) Pd–Sn bond lengths. In the fifth Pd site, Pd is bonded in a body-centered cubic geometry to three equivalent Er, one Y, and four equivalent Sn atoms. All Pd–Er bond lengths are 2.94 Å. The Pd–Y bond length is 2.94 Å. There are one shorter (2.92 Å) and three longer (2.95 Å) Pd–Sn bond lengths. In the sixth Pd site, Pd is bonded in a body-centered cubic geometry to one Er, three equivalent Y, and four equivalent Sn atoms. The Pd–Er bond length is 2.92 Å. All Pd–Y bond lengths are 2.95 Å. All Pd–Sn bond lengths are 2.94 Å. Sn is bonded in a distorted body-centered cubic geometry to three equivalent Er, three equivalent Y, and eight Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrSn by Materials Project

ZrSn crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded to six Zr and six Sn atoms to form distorted ZrZr6Sn6 cuboctahedra that share corners with two equivalent ZrZr6Sn6 cuboctahedra, corners with sixteen SnZr7Sn5 cuboctahedra, edges with eight SnZr6Sn6 cuboctahedra, edges with ten ZrZr6Sn6 cuboctahedra, faces with ten ZrZr6Sn6 cuboctahedra, and faces with ten SnZr7Sn5 cuboctahedra. There are four shorter (3.21 Å) and two longer (3.27 Å) Zr–Zr bond lengths. There are a spread of Zr–Sn bond distances ranging from 3.15–3.25 Å. In the second Zr site, Zr is bonded to five Zr and seven Sn atoms to form distorted ZrZr5Sn7 cuboctahedra that share corners with eight ZrZr5Sn7 cuboctahedra, corners with ten SnZr7Sn5 cuboctahedra, edges with eight SnZr7Sn5 cuboctahedra, edges with ten ZrZr6Sn6 cuboctahedra, faces with nine ZrZr6Sn6 cuboctahedra, and faces with eleven SnZr7Sn5 cuboctahedra. There are a spread of Zr–Zr bond distances ranging from 3.14–3.24 Å. There are a spread of Zr–Sn bond distances ranging from 3.18–3.25 Å. In the third Zr site, Zr is bonded to six Zr and six Sn atoms to form distorted ZrZr6Sn6 cuboctahedra that share corners with eight equivalent SnZr6Sn6 cuboctahedra, corners with ten ZrZr6Sn6 cuboctahedra, edges with six ZrZr5Sn7 cuboctahedra, edges with twelve SnZr7Sn5 cuboctahedra, faces with ten ZrZr6Sn6 cuboctahedra, and faces with ten SnZr7Sn5 cuboctahedra. There are two shorter (3.15 Å) and four longer (3.22 Å) Zr–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded to seven Zr and five Sn atoms to form distorted SnZr7Sn5 cuboctahedra that share corners with eight SnZr7Sn5 cuboctahedra, corners with ten ZrZr5Sn7 cuboctahedra, edges with eight ZrZr6Sn6 cuboctahedra, edges with ten SnZr7Sn5 cuboctahedra, faces with nine SnZr7Sn5 cuboctahedra, and faces with eleven ZrZr6Sn6 cuboctahedra. There are a spread of Sn–Sn bond distances ranging from 3.09–3.27 Å. In the second Sn site, Sn is bonded to six Zr and six Sn atoms to form distorted SnZr6Sn6 cuboctahedra that share corners with six SnZr7Sn5 cuboctahedra, corners with twelve ZrZr6Sn6 cuboctahedra, edges with eight SnZr7Sn5 cuboctahedra, edges with ten ZrZr6Sn6 cuboctahedra, faces with ten ZrZr6Sn6 cuboctahedra, and faces with ten SnZr7Sn5 cuboctahedra. Both Sn–Sn bond lengths are 3.21 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb4Sn20Hg3 by Materials Project

Rb4Hg3Sn20 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded in a 8-coordinate geometry to twenty Sn atoms. There are eight shorter (3.95 Å) and twelve longer (4.14 Å) Rb–Sn bond lengths. In the second Rb site, Rb is bonded in a 8-coordinate geometry to eight equivalent Sn atoms. All Rb–Sn bond lengths are 4.19 Å. Hg is bonded in a tetrahedral geometry to four equivalent Sn atoms. All Hg–Sn bond lengths are 2.90 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a distorted pentagonal planar geometry to one Rb and four Sn atoms. There are three shorter (2.90 Å) and one longer (2.91 Å) Sn–Sn bond lengths. In the second Sn site, Sn is bonded in a 7-coordinate geometry to three Rb, one Hg, and three Sn atoms. The Sn–Sn bond length is 2.93 Å.

36 MATERIALS SCIENCE↗