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DOE OSTI2020

Materials Data on Ho3Sn7 by Materials Project

HoSn4Ho2Sn3 crystallizes in the orthorhombic Cmmm space group. The structure is two-dimensional and consists of one Ho2Sn3 sheet oriented in the (0, 0, 1) direction and one HoSn4 sheet oriented in the (0, 0, 1) direction. In the Ho2Sn3 sheet, Ho is bonded in a distorted hexagonal planar geometry to four equivalent Ho and two equivalent Sn atoms. There are two shorter (3.01 Å) and two longer (3.39 Å) Ho–Ho bond lengths. Both Ho–Sn bond lengths are 3.19 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a hexagonal planar geometry to six Sn atoms. There are two shorter (3.01 Å) and four longer (3.17 Å) Sn–Sn bond lengths. In the second Sn site, Sn is bonded in a distorted hexagonal planar geometry to two equivalent Ho and four Sn atoms. Both Sn–Sn bond lengths are 3.01 Å. In the HoSn4 sheet, Ho is bonded in a distorted hexagonal planar geometry to two equivalent Ho and four equivalent Sn atoms. Both Ho–Ho bond lengths are 3.01 Å. All Ho–Sn bond lengths are 3.18 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a hexagonal planar geometry to six Sn atoms. There are a spread of Sn–Sn bond distances ranging from 3.01–3.34 Å. In the second Sn site, Sn is bonded in a distorted hexagonal planar geometry to two equivalent Ho and four Sn atoms. Both Sn–Sn bond lengths are 3.01 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er2Sn5 by Materials Project

Er2Sn5 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded in a 10-coordinate geometry to ten Sn atoms. There are a spread of Er–Sn bond distances ranging from 3.17–3.48 Å. In the second Er site, Er is bonded in a 10-coordinate geometry to ten Sn atoms. There are a spread of Er–Sn bond distances ranging from 3.17–3.45 Å. There are five inequivalent Sn sites. In the first Sn site, Sn is bonded in a 7-coordinate geometry to two equivalent Er and five equivalent Sn atoms. There are one shorter (2.94 Å) and four longer (3.11 Å) Sn–Sn bond lengths. In the second Sn site, Sn is bonded in a 7-coordinate geometry to two equivalent Er and five equivalent Sn atoms. In the third Sn site, Sn is bonded in a 4-coordinate geometry to six Er and two equivalent Sn atoms. Both Sn–Sn bond lengths are 3.02 Å. In the fourth Sn site, Sn is bonded in a 4-coordinate geometry to six Er and two equivalent Sn atoms. In the fifth Sn site, Sn is bonded in a 8-coordinate geometry to four equivalent Er and four equivalent Sn atoms. All Sn–Sn bond lengths are 3.12 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DyNiSn4 by Materials Project

DyNiSn4 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Dy is bonded in a 10-coordinate geometry to ten Sn atoms. There are a spread of Dy–Sn bond distances ranging from 3.22–3.45 Å. Ni is bonded in a distorted body-centered cubic geometry to eight Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.63–2.80 Å. There are five inequivalent Sn sites. In the first Sn site, Sn is bonded in a 4-coordinate geometry to two equivalent Dy, two equivalent Ni, and five Sn atoms. There are one shorter (3.07 Å) and four longer (3.17 Å) Sn–Sn bond lengths. In the second Sn site, Sn is bonded in a 8-coordinate geometry to six equivalent Dy and two equivalent Sn atoms. Both Sn–Sn bond lengths are 2.99 Å. In the third Sn site, Sn is bonded in a 4-coordinate geometry to two equivalent Dy, two equivalent Ni, and five Sn atoms. The Sn–Sn bond length is 3.10 Å. In the fourth Sn site, Sn is bonded in a 4-coordinate geometry to four equivalent Ni and two equivalent Sn atoms. In the fifth Sn site, Sn is bonded in a 4-coordinate geometry to four equivalent Ni and two equivalent Sn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2Sn5Pt3 by Materials Project

Ca2Pt3Sn5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 8-coordinate geometry to two equivalent Pt and six Sn atoms. Both Ca–Pt bond lengths are 3.26 Å. There are a spread of Ca–Sn bond distances ranging from 3.24–3.28 Å. In the second Ca site, Ca is bonded in a 1-coordinate geometry to five Pt and eight Sn atoms. There are a spread of Ca–Pt bond distances ranging from 2.95–3.39 Å. There are a spread of Ca–Sn bond distances ranging from 3.20–3.45 Å. There are three inequivalent Pt sites. In the first Pt site, Pt is bonded in a 9-coordinate geometry to three Ca and six Sn atoms. There are a spread of Pt–Sn bond distances ranging from 2.73–2.96 Å. In the second Pt site, Pt is bonded in a 9-coordinate geometry to four equivalent Ca and five Sn atoms. There are a spread of Pt–Sn bond distances ranging from 2.68–2.85 Å. In the third Pt site, Pt is bonded in a 7-coordinate geometry to seven Sn atoms. There are a spread of Pt–Sn bond distances ranging from 2.78–2.92 Å. There are five inequivalent Sn sites. In the first Sn site, Sn is bonded in a 5-coordinate geometry to two equivalent Ca, three equivalent Pt, and one Sn atom. The Sn–Sn bond length is 3.09 Å. In the second Sn site, Sn is bonded in a 6-coordinate geometry to two equivalent Ca and four Pt atoms. In the third Sn site, Sn is bonded in a 12-coordinate geometry to four equivalent Ca and four Pt atoms. In the fourth Sn site, Sn is bonded in a 4-coordinate geometry to two equivalent Ca and four Pt atoms. In the fifth Sn site, Sn is bonded in a 3-coordinate geometry to four Ca, three Pt, and one Sn atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb2Sn5Pt3 by Materials Project

Yb2Pt3Sn5 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 8-coordinate geometry to two equivalent Pt and six Sn atoms. Both Yb–Pt bond lengths are 3.27 Å. There are a spread of Yb–Sn bond distances ranging from 3.22–3.25 Å. In the second Yb site, Yb is bonded in a 1-coordinate geometry to five Pt and eight Sn atoms. There are a spread of Yb–Pt bond distances ranging from 2.92–3.37 Å. There are a spread of Yb–Sn bond distances ranging from 3.18–3.44 Å. There are three inequivalent Pt sites. In the first Pt site, Pt is bonded in a 7-coordinate geometry to seven Sn atoms. There are a spread of Pt–Sn bond distances ranging from 2.76–2.91 Å. In the second Pt site, Pt is bonded in a 9-coordinate geometry to four equivalent Yb and five Sn atoms. There are a spread of Pt–Sn bond distances ranging from 2.68–2.83 Å. In the third Pt site, Pt is bonded in a 9-coordinate geometry to three Yb and six Sn atoms. There are a spread of Pt–Sn bond distances ranging from 2.73–2.94 Å. There are five inequivalent Sn sites. In the first Sn site, Sn is bonded in a 4-coordinate geometry to two equivalent Yb and four Pt atoms. In the second Sn site, Sn is bonded in a 12-coordinate geometry to four equivalent Yb and four Pt atoms. In the third Sn site, Sn is bonded in a 6-coordinate geometry to two equivalent Yb and four Pt atoms. In the fourth Sn site, Sn is bonded in a 3-coordinate geometry to four Yb, three Pt, and one Sn atom. The Sn–Sn bond length is 3.09 Å. In the fifth Sn site, Sn is bonded in a 5-coordinate geometry to two equivalent Yb, three equivalent Pt, and one Sn atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy11Sn10 by Materials Project

Dy11Sn10 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are four inequivalent Dy sites. In the first Dy site, Dy is bonded to seven Sn atoms to form a mixture of distorted face, edge, and corner-sharing DySn7 pentagonal bipyramids. There are a spread of Dy–Sn bond distances ranging from 3.08–3.46 Å. In the second Dy site, Dy is bonded in a 7-coordinate geometry to seven Sn atoms. There are a spread of Dy–Sn bond distances ranging from 2.94–3.59 Å. In the third Dy site, Dy is bonded in a 9-coordinate geometry to nine Sn atoms. There are a spread of Dy–Sn bond distances ranging from 3.41–3.82 Å. In the fourth Dy site, Dy is bonded in a 7-coordinate geometry to seven Sn atoms. There are a spread of Dy–Sn bond distances ranging from 3.07–3.28 Å. There are five inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to eight Dy atoms. In the second Sn site, Sn is bonded in a 9-coordinate geometry to nine Dy atoms. In the third Sn site, Sn is bonded in a 11-coordinate geometry to seven Dy and four Sn atoms. There are two shorter (3.02 Å) and two longer (3.26 Å) Sn–Sn bond lengths. In the fourth Sn site, Sn is bonded in a 8-coordinate geometry to eight Dy atoms. In the fifth Sn site, Sn is bonded in a 2-coordinate geometry to eight Dy and two Sn atoms. The Sn–Sn bond length is 2.91 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y2Sn5Rh3 by Materials Project

Y2Rh3Sn5 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 1-coordinate geometry to five Rh and eight Sn atoms. There are a spread of Y–Rh bond distances ranging from 2.87–3.37 Å. There are a spread of Y–Sn bond distances ranging from 3.16–3.41 Å. In the second Y site, Y is bonded in a 8-coordinate geometry to two equivalent Rh and six Sn atoms. Both Y–Rh bond lengths are 3.27 Å. There are four shorter (3.18 Å) and two longer (3.20 Å) Y–Sn bond lengths. There are three inequivalent Rh sites. In the first Rh site, Rh is bonded in a 9-coordinate geometry to three Y and six Sn atoms. There are a spread of Rh–Sn bond distances ranging from 2.68–2.90 Å. In the second 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 2.73–2.81 Å. In the third Rh site, Rh is bonded in a 9-coordinate geometry to four equivalent Y and five Sn atoms. There are a spread of Rh–Sn bond distances ranging from 2.64–2.79 Å. There are five inequivalent Sn sites. In the first Sn site, Sn is bonded in a 6-coordinate geometry to two equivalent Y and four Rh atoms. In the second Sn site, Sn is bonded in a 3-coordinate geometry to four Y, three Rh, and one Sn atom. The Sn–Sn bond length is 3.16 Å. In the third Sn site, Sn is bonded in a 12-coordinate geometry to four equivalent Y and four Rh atoms. In the fourth Sn site, Sn is bonded in a 5-coordinate geometry to two equivalent Y, three equivalent Rh, and one Sn atom. In the fifth Sn site, Sn is bonded in a 4-coordinate geometry to two equivalent Y and four Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg9Sn5 by Materials Project

Mg9Sn5 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are six inequivalent Mg sites. In the first Mg site, Mg is bonded to four Sn atoms to form a mixture of distorted edge and corner-sharing MgSn4 tetrahedra. There are a spread of Mg–Sn bond distances ranging from 2.90–3.04 Å. In the second Mg site, Mg is bonded to four Sn atoms to form a mixture of distorted edge and corner-sharing MgSn4 tetrahedra. There are a spread of Mg–Sn bond distances ranging from 2.89–2.99 Å. In the third Mg site, Mg is bonded in a 5-coordinate geometry to five Sn atoms. There are a spread of Mg–Sn bond distances ranging from 3.00–3.18 Å. In the fourth Mg site, Mg is bonded in a 5-coordinate geometry to five Sn atoms. There are a spread of Mg–Sn bond distances ranging from 3.00–3.18 Å. In the fifth Mg site, Mg is bonded to four Sn atoms to form a mixture of distorted edge and corner-sharing MgSn4 tetrahedra. There are a spread of Mg–Sn bond distances ranging from 2.88–2.98 Å. In the sixth Mg site, Mg is bonded to four Sn atoms to form a mixture of distorted edge and corner-sharing MgSn4 tetrahedra. There are a spread of Mg–Sn bond distances ranging from 2.90–3.06 Å. There are six inequivalent Sn sites. In the first Sn site, Sn is bonded in a 6-coordinate geometry to six Mg atoms. In the second Sn site, Sn is bonded in a 6-coordinate geometry to six Mg atoms. In the third Sn site, Sn is bonded in a 6-coordinate geometry to six Mg atoms. In the fourth Sn site, Sn is bonded in a 6-coordinate geometry to six Mg atoms. In the fifth Sn site, Sn is bonded in a 9-coordinate geometry to nine Mg atoms. In the sixth Sn site, Sn is bonded in a 9-coordinate geometry to nine Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaCaSn3 by Materials Project

BaCaSn3 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 9-coordinate geometry to nine Sn atoms. There are a spread of Ba–Sn bond distances ranging from 3.53–3.95 Å. In the second Ba site, Ba is bonded in a 10-coordinate geometry to ten Sn atoms. There are a spread of Ba–Sn bond distances ranging from 3.57–3.84 Å. Ca is bonded in a 7-coordinate geometry to eight Sn atoms. There are a spread of Ca–Sn bond distances ranging from 3.20–3.78 Å. There are four inequivalent Sn sites. In the first Sn site, Sn is bonded in a 2-coordinate geometry to four Ba, two equivalent Ca, and three Sn atoms. There are a spread of Sn–Sn bond distances ranging from 2.94–3.05 Å. In the second Sn site, Sn is bonded in a 10-coordinate geometry to four Ba, two equivalent Ca, and four Sn atoms. There are one shorter (3.11 Å) and one longer (3.22 Å) Sn–Sn bond lengths. In the third Sn site, Sn is bonded in a 2-coordinate geometry to three Ba, three equivalent Ca, and two Sn atoms. The Sn–Sn bond length is 3.13 Å. In the fourth Sn site, Sn is bonded in a 5-coordinate geometry to one Ba, four equivalent Ca, and three Sn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on UCo5Sn by Materials Project

UCo5Sn crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are three inequivalent U sites. In the first U site, U is bonded in a 6-coordinate geometry to fifteen Co and four Sn atoms. There are a spread of U–Co bond distances ranging from 2.69–3.26 Å. There are a spread of U–Sn bond distances ranging from 3.21–3.33 Å. In the second U site, U is bonded in a 6-coordinate geometry to eighteen Co and two equivalent Sn atoms. There are a spread of U–Co bond distances ranging from 2.76–3.14 Å. Both U–Sn bond lengths are 3.24 Å. In the third U site, U is bonded in a 6-coordinate geometry to twelve Co and six Sn atoms. There are a spread of U–Co bond distances ranging from 2.90–3.25 Å. There are two shorter (3.20 Å) and four longer (3.26 Å) U–Sn bond lengths. There are eight inequivalent Co sites. In the first Co site, Co is bonded to three U, seven Co, and two Sn atoms to form a mixture of distorted corner, edge, and face-sharing CoU3Co7Sn2 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.37–2.50 Å. Both Co–Sn bond lengths are 2.69 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to three U, seven Co, and one Sn atom. There are a spread of Co–Co bond distances ranging from 2.44–2.82 Å. The Co–Sn bond length is 2.74 Å. In the third Co site, Co is bonded to three U, seven Co, and two Sn atoms to form a mixture of corner, edge, and face-sharing CoU3Co7Sn2 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.39–2.51 Å. There are one shorter (2.67 Å) and one longer (2.70 Å) Co–Sn bond lengths. In the fourth Co site, Co is bonded in a 10-coordinate geometry to three U, four Co, and three Sn atoms. There are one shorter (2.48 Å) and one longer (2.54 Å) Co–Co bond lengths. There are one shorter (2.56 Å) and two longer (2.90 Å) Co–Sn bond lengths. In the fifth Co site, Co is bonded to three equivalent U, seven Co, and two equivalent Sn atoms to form a mixture of distorted corner, edge, and face-sharing CoU3Co7Sn2 cuboctahedra. The Co–Co bond length is 2.52 Å. Both Co–Sn bond lengths are 2.70 Å. In the sixth Co site, Co is bonded in a 10-coordinate geometry to three U, three Co, and four Sn atoms. There are a spread of Co–Sn bond distances ranging from 2.56–2.91 Å. In the seventh Co site, Co is bonded to three U, seven Co, and two equivalent Sn atoms to form a mixture of corner, edge, and face-sharing CoU3Co7Sn2 cuboctahedra. There are one shorter (2.43 Å) and one longer (2.45 Å) Co–Co bond lengths. Both Co–Sn bond lengths are 2.69 Å. In the eighth Co site, Co is bonded in a 12-coordinate geometry to three U and nine Co atoms. The Co–Co bond length is 2.73 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 1-coordinate geometry to four U and ten Co atoms. In the second Sn site, Sn is bonded in a 1-coordinate geometry to four U and ten Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Ti3Sn5O16 by Materials Project

Li4Ti3Sn5O16 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 four SnO6 octahedra and corners with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 54–62°. There are a spread of Li–O bond distances ranging from 1.99–2.63 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 1.93–2.11 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 1.91–2.00 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four TiO6 octahedra and corners with eight SnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–73°. There are a spread of Li–O bond distances ranging from 2.01–2.36 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three LiO4 tetrahedra and edges with five SnO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.93–2.12 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent SnO6 octahedra, corners with three LiO4 tetrahedra, edges with two equivalent TiO6 octahedra, and edges with two equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of Ti–O bond distances ranging from 1.93–2.11 Å. There are four inequivalent Sn+3.20+ sites. In the first Sn+3.20+ site, Sn+3.20+ is bonded to six O2- atoms to form distorted SnO6 octahedra that share corners with two equivalent SnO6 octahedra, corners with four equivalent TiO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one TiO6 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 2.27–2.65 Å. In the second Sn+3.20+ site, Sn+3.20+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sn–O bond distances ranging from 2.25–2.72 Å. In the third Sn+3.20+ site, Sn+3.20+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with three LiO4 tetrahedra, edges with two equivalent TiO6 octahedra, and edges with three SnO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.07–2.16 Å. In the fourth Sn+3.20+ site, Sn+3.20+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent SnO6 octahedra, corners with three LiO4 tetrahedra, and edges with four equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Sn–O bond distances ranging from 2.08–2.21 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 Ti4+, and two Sn+3.20+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+ and three Sn+3.20+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, and two equivalent Sn+3.20+ atoms. In the fourth O2- site, O2- is bonded to one Li1+, one Ti4+, and two equivalent Sn+3.20+ atoms to form distorted OLiTiSn2 trigonal pyramids that share a cornercorner with one OLiTi2Sn trigonal pyramid and edges with two equivalent OLiTiSn2 trigonal pyramids. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Ti4+, and one Sn+3.20+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Ti4+, and two Sn+3.20+ atoms. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Sn+3.20+ atoms. In the eighth O2- site, O2- is bonded to one Li1+, two equivalent Ti4+, and one Sn+3.20+ atom to form distorted corner-sharing OLiTi2Sn trigonal pyramids. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti4+, and two Sn+3.20+ atoms. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent Ti4+, and one Sn+3.20+ atom. In the eleventh O2- site, O2- is bonded to one Li1+, one Ti4+, and two Sn+3.20+ atoms to form a mixture of distorted edge and corner-sharing OLiTiSn2 trigonal pyramids. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, two equivalent Ti4+, and one Sn+3.20+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb11Sn10 by Materials Project

Sn10Tb11 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are four inequivalent Tb sites. In the first Tb site, Tb is bonded to seven Sn atoms to form a mixture of distorted edge, corner, and face-sharing TbSn7 pentagonal bipyramids. There are a spread of Tb–Sn bond distances ranging from 3.09–3.47 Å. In the second Tb site, Tb is bonded in a 7-coordinate geometry to seven Sn atoms. There are a spread of Tb–Sn bond distances ranging from 2.95–3.61 Å. In the third Tb site, Tb is bonded in a 9-coordinate geometry to nine Sn atoms. There are a spread of Tb–Sn bond distances ranging from 3.43–3.87 Å. In the fourth Tb site, Tb is bonded in a 7-coordinate geometry to seven Sn atoms. There are a spread of Tb–Sn bond distances ranging from 3.09–3.29 Å. There are five inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to eight Tb atoms. In the second Sn site, Sn is bonded in a 9-coordinate geometry to nine Tb atoms. In the third Sn site, Sn is bonded in a 11-coordinate geometry to seven Tb and four Sn atoms. There are two shorter (3.03 Å) and two longer (3.29 Å) Sn–Sn bond lengths. In the fourth Sn site, Sn is bonded in a 8-coordinate geometry to eight Tb atoms. In the fifth Sn site, Sn is bonded in a 2-coordinate geometry to eight Tb and two Sn atoms. The Sn–Sn bond length is 2.92 Å.

36 MATERIALS SCIENCE↗
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↗