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DOE OSTI2020

Materials Data on Dy(FeSn)6 by Materials Project

DyFe6Sn6 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Dy is bonded to twelve Fe and eight Sn atoms to form distorted DyFe12Sn8 hexagonal bipyramids that share corners with four equivalent DyFe12Sn8 hexagonal bipyramids, faces with twenty-four FeDy2Fe4Sn6 cuboctahedra, and faces with four equivalent DyFe12Sn8 hexagonal bipyramids. There are a spread of Dy–Fe bond distances ranging from 3.48–3.51 Å. There are a spread of Dy–Sn bond distances ranging from 3.02–3.19 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Dy, four Fe, and six Sn atoms to form distorted FeDy2Fe4Sn6 cuboctahedra that share corners with fourteen FeDy2Fe4Sn6 cuboctahedra, edges with six FeDy2Fe4Sn6 cuboctahedra, faces with ten FeDy2Fe4Sn6 cuboctahedra, and faces with four equivalent DyFe12Sn8 hexagonal bipyramids. There are two shorter (2.70 Å) and two longer (2.71 Å) Fe–Fe bond lengths. There are a spread of Fe–Sn bond distances ranging from 2.71–2.82 Å. In the second Fe site, Fe is bonded to two equivalent Dy, four Fe, and six Sn atoms to form distorted FeDy2Fe4Sn6 cuboctahedra that share corners with fourteen FeDy2Fe4Sn6 cuboctahedra, edges with seven FeDy2Fe4Sn6 cuboctahedra, faces with nine FeDy2Fe4Sn6 cuboctahedra, and faces with four equivalent DyFe12Sn8 hexagonal bipyramids. All Fe–Fe bond lengths are 2.71 Å. There are a spread of Fe–Sn bond distances ranging from 2.71–2.81 Å. In the third Fe site, Fe is bonded to two equivalent Dy, four Fe, and six Sn atoms to form distorted FeDy2Fe4Sn6 cuboctahedra that share corners with fourteen FeDy2Fe4Sn6 cuboctahedra, edges with seven FeDy2Fe4Sn6 cuboctahedra, faces with nine FeDy2Fe4Sn6 cuboctahedra, and faces with four equivalent DyFe12Sn8 hexagonal bipyramids. There are a spread of Fe–Sn bond distances ranging from 2.69–2.82 Å. There are five inequivalent Sn sites. In the first Sn site, Sn is bonded in a 12-coordinate geometry to three equivalent Dy and six Fe atoms. In the second Sn site, Sn is bonded in a 6-coordinate geometry to six Fe atoms. In the third Sn site, Sn is bonded in a 8-coordinate geometry to two equivalent Dy and six Fe atoms. In the fourth Sn site, Sn is bonded in a 7-coordinate geometry to one Dy and six Fe atoms. In the fifth Sn site, Sn is bonded in a 8-coordinate geometry to one Dy, six Fe, and one Sn atom. The Sn–Sn bond length is 2.91 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TmMnSn2 by Materials Project

TmMnSn2 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded in a 8-coordinate geometry to eight Sn atoms. There are a spread of Tm–Sn bond distances ranging from 3.06–3.32 Å. In the second Tm site, Tm is bonded to seven Sn atoms to form a mixture of distorted corner and edge-sharing TmSn7 pentagonal bipyramids. There are a spread of Tm–Sn bond distances ranging from 3.02–3.27 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 2.73–2.87 Å. In the second 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 2.79–2.85 Å. There are five inequivalent Sn sites. In the first Sn site, Sn is bonded in a 2-coordinate geometry to four equivalent Tm and two equivalent Mn atoms. In the second Sn site, Sn is bonded in a 9-coordinate geometry to six Tm and two equivalent Mn atoms. In the third Sn site, Sn is bonded in a 6-coordinate geometry to two equivalent Tm and four Mn atoms. In the fourth Sn site, Sn is bonded in a 9-coordinate geometry to five Tm and four Mn atoms. In the fifth Sn site, Sn is bonded in a 7-coordinate geometry to three Tm, three Mn, and one Sn atom. The Sn–Sn bond length is 2.93 Å.

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Materials Data on La5(Sn5Ir2)2 by Materials Project

La5(Ir2Sn5)2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are three inequivalent La sites. In the first La site, La is bonded in a 8-coordinate geometry to four equivalent Ir and twelve Sn atoms. All La–Ir bond lengths are 3.53 Å. There are eight shorter (3.33 Å) and four longer (3.58 Å) La–Sn bond lengths. In the second La site, La is bonded to four equivalent Ir and eight Sn atoms to form distorted face-sharing LaSn8Ir4 cuboctahedra. All La–Ir bond lengths are 3.37 Å. There are a spread of La–Sn bond distances ranging from 3.21–3.39 Å. In the third La site, La is bonded in a 10-coordinate geometry to four equivalent Ir and ten Sn atoms. All La–Ir bond lengths are 3.70 Å. There are a spread of La–Sn bond distances ranging from 3.56–3.65 Å. Ir is bonded in a 10-coordinate geometry to five La and five Sn atoms. There are a spread of Ir–Sn bond distances ranging from 2.67–2.76 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to six La, two equivalent Ir, and one Sn atom. The Sn–Sn bond length is 2.80 Å. In the second Sn site, Sn is bonded in a 2-coordinate geometry to five La, two equivalent Ir, and three Sn atoms. There are one shorter (2.97 Å) and two longer (3.32 Å) Sn–Sn bond lengths. In the third Sn site, Sn is bonded in a 2-coordinate geometry to four La, two equivalent Ir, and two equivalent Sn atoms.

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Materials Data on MgSn by Materials Project

MgSn crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Mg and five Sn atoms. Both Mg–Mg bond lengths are 3.25 Å. There are a spread of Mg–Sn bond distances ranging from 3.10–3.23 Å. In the second Mg site, Mg is bonded to six Mg and six Sn atoms to form a mixture of distorted face and corner-sharing MgMg6Sn6 cuboctahedra. There are two shorter (3.27 Å) and two longer (3.31 Å) Mg–Mg bond lengths. There are a spread of Mg–Sn bond distances ranging from 3.19–3.46 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Mg and five Sn atoms. There are a spread of Mg–Sn bond distances ranging from 3.13–3.17 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 5-coordinate geometry to five Mg and two equivalent Sn atoms. Both Sn–Sn bond lengths are 3.37 Å. In the second Sn site, Sn is bonded in a 12-coordinate geometry to five Mg and two equivalent Sn atoms. Both Sn–Sn bond lengths are 3.43 Å. In the third Sn site, Sn is bonded in a 12-coordinate geometry to six Mg and six Sn atoms. Both Sn–Sn bond lengths are 3.31 Å.

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Materials Data on Ce3Sn6Ru by Materials Project

Ce3RuSn6 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 11-coordinate geometry to one Ru and ten Sn atoms. The Ce–Ru bond length is 3.30 Å. There are a spread of Ce–Sn bond distances ranging from 3.21–3.39 Å. In the second Ce site, Ce is bonded in a 12-coordinate geometry to two equivalent Ru and ten Sn atoms. Both Ce–Ru bond lengths are 3.54 Å. There are a spread of Ce–Sn bond distances ranging from 3.19–3.75 Å. Ru is bonded in a 10-coordinate geometry to five Ce and five Sn atoms. There are a spread of Ru–Sn bond distances ranging from 2.62–2.64 Å. There are four inequivalent Sn sites. In the first Sn site, Sn is bonded in a 4-coordinate geometry to six Ce and two Sn atoms. There are one shorter (2.99 Å) and one longer (3.17 Å) Sn–Sn bond lengths. In the second Sn site, Sn is bonded in a 1-coordinate geometry to six Ce, one Ru, and two equivalent Sn atoms. In the third Sn site, Sn is bonded in a 2-coordinate geometry to four Ce, one Ru, and two equivalent Sn atoms. Both Sn–Sn bond lengths are 2.96 Å. In the fourth Sn site, Sn is bonded in a 6-coordinate geometry to four Ce and two equivalent Ru atoms.

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Materials Data on Pr5(Sn5Ir2)2 by Materials Project

Pr5(Ir2Sn5)2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are three inequivalent Pr sites. In the first Pr site, Pr is bonded in a 8-coordinate geometry to four equivalent Ir and twelve Sn atoms. All Pr–Ir bond lengths are 3.51 Å. There are eight shorter (3.30 Å) and four longer (3.57 Å) Pr–Sn bond lengths. In the second Pr site, Pr is bonded to four equivalent Ir and eight Sn atoms to form distorted face-sharing PrSn8Ir4 cuboctahedra. All Pr–Ir bond lengths are 3.35 Å. There are a spread of Pr–Sn bond distances ranging from 3.18–3.37 Å. In the third Pr site, Pr is bonded in a 10-coordinate geometry to four equivalent Ir and ten Sn atoms. All Pr–Ir bond lengths are 3.67 Å. There are a spread of Pr–Sn bond distances ranging from 3.55–3.62 Å. Ir is bonded in a 10-coordinate geometry to five Pr and five Sn atoms. There are a spread of Ir–Sn bond distances ranging from 2.65–2.75 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to six Pr, two equivalent Ir, and one Sn atom. The Sn–Sn bond length is 2.79 Å. In the second Sn site, Sn is bonded in a 2-coordinate geometry to five Pr, two equivalent Ir, and three Sn atoms. There are one shorter (2.94 Å) and two longer (3.31 Å) Sn–Sn bond lengths. In the third Sn site, Sn is bonded in a 2-coordinate geometry to four Pr, two equivalent Ir, and two equivalent Sn atoms.

36 MATERIALS SCIENCE↗
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Materials Data on LuMnSn2 by Materials Project

LuMnSn2 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Lu sites. In the first Lu site, Lu is bonded in a 8-coordinate geometry to eight Sn atoms. There are a spread of Lu–Sn bond distances ranging from 3.04–3.31 Å. In the second Lu site, Lu is bonded to seven Sn atoms to form a mixture of distorted corner and edge-sharing LuSn7 pentagonal bipyramids. There are a spread of Lu–Sn bond distances ranging from 3.02–3.25 Å. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a 6-coordinate geometry to six Sn atoms. There are a spread of Mn–Sn bond distances ranging from 2.71–2.87 Å. In the second 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 2.76–2.85 Å. There are five inequivalent Sn sites. In the first Sn site, Sn is bonded in a 2-coordinate geometry to four equivalent Lu and two equivalent Mn atoms. In the second Sn site, Sn is bonded in a 2-coordinate geometry to six Lu and two equivalent Mn atoms. In the third Sn site, Sn is bonded in a 6-coordinate geometry to two equivalent Lu and four Mn atoms. In the fourth Sn site, Sn is bonded in a 9-coordinate geometry to five Lu and four Mn atoms. In the fifth Sn site, Sn is bonded in a 7-coordinate geometry to three Lu, three Mn, and one Sn atom. The Sn–Sn bond length is 2.93 Å.

36 MATERIALS SCIENCE↗
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Materials Data on MgSn2 by Materials Project

MgSn2 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to four Mg and eight Sn atoms to form distorted MgMg4Sn8 cuboctahedra that share corners with ten SnMg6 cuboctahedra, corners with twelve MgMg4Sn8 cuboctahedra, edges with three equivalent MgMg4Sn8 cuboctahedra, edges with seven SnMg6 cuboctahedra, faces with two equivalent SnMg4Sn8 cuboctahedra, and faces with six MgMg4Sn8 cuboctahedra. There are two shorter (3.34 Å) and two longer (3.39 Å) Mg–Mg bond lengths. There are six shorter (3.25 Å) and two longer (3.40 Å) Mg–Sn bond lengths. In the second Mg site, Mg is bonded to four Mg and eight Sn atoms to form distorted MgMg4Sn8 cuboctahedra that share corners with six equivalent SnMg4Sn8 cuboctahedra, corners with twelve MgMg4Sn8 cuboctahedra, edges with three equivalent MgMg4Sn8 cuboctahedra, edges with nine SnMg6 cuboctahedra, faces with two equivalent SnMg4Sn8 cuboctahedra, and faces with six MgMg4Sn8 cuboctahedra. Both Mg–Mg bond lengths are 3.34 Å. There are a spread of Mg–Sn bond distances ranging from 3.23–3.41 Å. There are four inequivalent Sn sites. In the first Sn site, Sn is bonded in a distorted water-like geometry to two equivalent Mg and four equivalent Sn atoms. All Sn–Sn bond lengths are 3.26 Å. In the second Sn site, Sn is bonded in a 12-coordinate geometry to four equivalent Mg and two equivalent Sn atoms. Both Sn–Sn bond lengths are 3.31 Å. In the third Sn site, Sn is bonded to six Mg atoms to form distorted SnMg6 cuboctahedra that share corners with four equivalent MgMg4Sn8 cuboctahedra, corners with twelve SnMg6 cuboctahedra, edges with four SnMg6 cuboctahedra, edges with ten MgMg4Sn8 cuboctahedra, and faces with two equivalent SnMg6 cuboctahedra. In the fourth Sn site, Sn is bonded to four Mg and eight Sn atoms to form distorted SnMg4Sn8 cuboctahedra that share corners with twelve MgMg4Sn8 cuboctahedra, corners with fourteen SnMg6 cuboctahedra, edges with two equivalent SnMg6 cuboctahedra, edges with six MgMg4Sn8 cuboctahedra, faces with four MgMg4Sn8 cuboctahedra, and faces with four equivalent SnMg4Sn8 cuboctahedra. Both Sn–Sn bond lengths are 3.34 Å.

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Materials Data on Yb5(Ni2Sn5)2 by Materials Project

Yb5Ni4Sn10 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are three inequivalent Yb sites. In the first Yb site, Yb is bonded in a 12-coordinate geometry to four equivalent Ni and twelve Sn atoms. All Yb–Ni bond lengths are 3.46 Å. There are eight shorter (3.21 Å) and four longer (3.46 Å) Yb–Sn bond lengths. In the second Yb site, Yb is bonded to four equivalent Ni and eight Sn atoms to form distorted face-sharing YbNi4Sn8 cuboctahedra. All Yb–Ni bond lengths are 3.21 Å. There are a spread of Yb–Sn bond distances ranging from 3.10–3.29 Å. In the third Yb site, Yb is bonded in a 8-coordinate geometry to four equivalent Ni and ten Sn atoms. All Yb–Ni bond lengths are 3.61 Å. There are a spread of Yb–Sn bond distances ranging from 3.39–3.58 Å. Ni is bonded in a 10-coordinate geometry to five Yb and five Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.55–2.67 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to six Yb, two equivalent Ni, and one Sn atom. The Sn–Sn bond length is 2.80 Å. In the second Sn site, Sn is bonded in a 10-coordinate geometry to five Yb, two equivalent Ni, and three Sn atoms. There are one shorter (3.00 Å) and two longer (3.19 Å) Sn–Sn bond lengths. In the third Sn site, Sn is bonded in a 12-coordinate geometry to four Yb, two equivalent Ni, and two equivalent Sn atoms.

36 MATERIALS SCIENCE↗
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Materials Data on ErMnSn2 by Materials Project

ErMnSn2 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded in a 8-coordinate geometry to eight Sn atoms. There are a spread of Er–Sn bond distances ranging from 3.06–3.33 Å. In the second Er site, Er is bonded to seven Sn atoms to form a mixture of distorted edge and corner-sharing ErSn7 pentagonal bipyramids. There are a spread of Er–Sn bond distances ranging from 3.03–3.28 Å. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a 6-coordinate geometry to six Sn atoms. There are a spread of Mn–Sn bond distances ranging from 2.72–2.88 Å. In the second 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 2.78–2.86 Å. There are five inequivalent Sn sites. In the first Sn site, Sn is bonded in a 2-coordinate geometry to four equivalent Er and two equivalent Mn atoms. In the second Sn site, Sn is bonded in a 2-coordinate geometry to six Er and two equivalent Mn atoms. In the third Sn site, Sn is bonded in a 6-coordinate geometry to two equivalent Er and four Mn atoms. In the fourth Sn site, Sn is bonded in a 9-coordinate geometry to five Er and four Mn atoms. In the fifth Sn site, Sn is bonded in a 7-coordinate geometry to three Er, three Mn, and one Sn atom. The Sn–Sn bond length is 2.92 Å.

36 MATERIALS SCIENCE↗
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Materials Data on DyMnSn2 by Materials Project

DyMnSn2 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded in a 8-coordinate geometry to eight Sn atoms. There are a spread of Dy–Sn bond distances ranging from 3.10–3.36 Å. In the second Dy site, Dy is bonded to seven Sn atoms to form a mixture of distorted edge and corner-sharing DySn7 pentagonal bipyramids. There are a spread of Dy–Sn bond distances ranging from 3.06–3.31 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 2.74–2.90 Å. In the second 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 2.81–2.88 Å. There are five inequivalent Sn sites. In the first Sn site, Sn is bonded in a 2-coordinate geometry to four equivalent Dy and two equivalent Mn atoms. In the second Sn site, Sn is bonded in a 2-coordinate geometry to six Dy and two equivalent Mn atoms. In the third Sn site, Sn is bonded in a 6-coordinate geometry to two equivalent Dy and four Mn atoms. In the fourth Sn site, Sn is bonded in a 9-coordinate geometry to five Dy and four Mn atoms. In the fifth Sn site, Sn is bonded in a 7-coordinate geometry to three Dy, three Mn, and one Sn atom. The Sn–Sn bond length is 2.92 Å.

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Materials Data on MgSn5 by Materials Project

MgSn5 crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of one MgSn5 sheet oriented in the (0, 0, 1) direction. Mg is bonded in a 12-coordinate geometry to two equivalent Mg and ten Sn atoms. Both Mg–Mg bond lengths are 3.41 Å. There are a spread of Mg–Sn bond distances ranging from 3.27–3.44 Å. There are five inequivalent Sn sites. In the first Sn site, Sn is bonded in a 12-coordinate geometry to two equivalent Mg and two equivalent Sn atoms. Both Sn–Sn bond lengths are 3.33 Å. In the second Sn site, Sn is bonded to three equivalent Mg and nine Sn atoms to form a mixture of distorted face and corner-sharing SnMg3Sn9 cuboctahedra. There are a spread of Sn–Sn bond distances ranging from 3.28–3.41 Å. In the third Sn site, Sn is bonded in a 12-coordinate geometry to two equivalent Mg and two equivalent Sn atoms. In the fourth Sn site, Sn is bonded in a distorted single-bond geometry to one Mg and two equivalent Sn atoms. In the fifth Sn site, Sn is bonded in a 12-coordinate geometry to two equivalent Mg and one Sn atom.

36 MATERIALS SCIENCE↗
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Materials Data on Li7Sn3 by Materials Project

Li7Sn3 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one Li7Sn3 sheet oriented in the (1, 0, 0) direction. there are seven inequivalent Li sites. In the first Li site, Li is bonded to two equivalent Li and four Sn atoms to form distorted LiLi2Sn4 tetrahedra that share corners with four LiLiSn4 tetrahedra, edges with six LiLi2Sn4 tetrahedra, and a faceface with one LiLi3Sn4 tetrahedra. Both Li–Li bond lengths are 2.87 Å. There are a spread of Li–Sn bond distances ranging from 2.81–2.88 Å. In the second Li site, Li is bonded to one Li and four Sn atoms to form distorted LiLiSn4 tetrahedra that share corners with five LiLi2Sn4 tetrahedra, edges with five LiLi2Sn4 tetrahedra, and faces with two equivalent LiLi3Sn4 tetrahedra. The Li–Li bond length is 2.85 Å. There are three shorter (2.89 Å) and one longer (2.90 Å) Li–Sn bond lengths. In the third Li site, Li is bonded to three equivalent Li and four Sn atoms to form a mixture of distorted corner, edge, and face-sharing LiLi3Sn4 tetrahedra. There are one shorter (2.88 Å) and two longer (2.91 Å) Li–Li bond lengths. There are a spread of Li–Sn bond distances ranging from 2.81–2.84 Å. In the fourth Li site, Li is bonded in a 12-coordinate geometry to eight Li and six Sn atoms. There are one shorter (2.90 Å) and one longer (3.00 Å) Li–Li bond lengths. There are a spread of Li–Sn bond distances ranging from 3.25–3.34 Å. In the fifth Li site, Li is bonded in a 2-coordinate geometry to two equivalent Sn atoms. Both Li–Sn bond lengths are 2.96 Å. In the sixth Li site, Li is bonded in a distorted trigonal non-coplanar geometry to one Li and three Sn atoms. There are two shorter (2.90 Å) and one longer (2.94 Å) Li–Sn bond lengths. In the seventh Li site, Li is bonded in a distorted trigonal non-coplanar geometry to one Li and three Sn atoms. There are two shorter (2.91 Å) and one longer (2.94 Å) Li–Sn bond lengths. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 6-coordinate geometry to seven Li atoms. In the second Sn site, Sn is bonded in a 7-coordinate geometry to nine Li atoms. In the third Sn site, Sn is bonded in a 7-coordinate geometry to ten Li atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Rb(SnSe2)2 by Materials Project

Rb(SnSe2)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.48–4.05 Å. In the second Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.57–4.14 Å. There are four inequivalent Sn+3.50+ sites. In the first Sn+3.50+ site, Sn+3.50+ is bonded to four Se2- atoms to form a mixture of corner and edge-sharing SnSe4 tetrahedra. There are a spread of Sn–Se bond distances ranging from 2.50–2.61 Å. In the second Sn+3.50+ site, Sn+3.50+ is bonded to four Se2- atoms to form corner-sharing SnSe4 tetrahedra. There are a spread of Sn–Se bond distances ranging from 2.54–2.61 Å. In the third Sn+3.50+ site, Sn+3.50+ is bonded to four Se2- atoms to form a mixture of corner and edge-sharing SnSe4 tetrahedra. There are a spread of Sn–Se bond distances ranging from 2.48–2.63 Å. In the fourth Sn+3.50+ site, Sn+3.50+ is bonded in a distorted rectangular see-saw-like geometry to four Se2- atoms. There are a spread of Sn–Se bond distances ranging from 2.77–3.22 Å. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to one Rb1+ and two Sn+3.50+ atoms. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to three Rb1+ and two Sn+3.50+ atoms. In the third Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to two Rb1+ and two Sn+3.50+ atoms. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to three equivalent Rb1+ and two Sn+3.50+ atoms. In the fifth Se2- site, Se2- is bonded in a 3-coordinate geometry to one Rb1+ and two Sn+3.50+ atoms. In the sixth Se2- site, Se2- is bonded in a 5-coordinate geometry to three Rb1+ and two Sn+3.50+ atoms. In the seventh Se2- site, Se2- is bonded in a distorted water-like geometry to one Rb1+ and two Sn+3.50+ atoms. In the eighth Se2- site, Se2- is bonded in a 2-coordinate geometry to one Rb1+ and two Sn+3.50+ atoms.

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Materials Data on Na9Sn4 by Materials Project

Na9Sn4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are five inequivalent Na sites. In the first Na site, Na is bonded in a 6-coordinate geometry to two equivalent Na and six equivalent Sn atoms. Both Na–Na bond lengths are 3.36 Å. There are four shorter (3.45 Å) and two longer (3.47 Å) Na–Sn bond lengths. In the second Na site, Na is bonded to three equivalent Na and four Sn atoms to form distorted edge-sharing NaNa3Sn4 tetrahedra. There are one shorter (3.39 Å) and two longer (3.40 Å) Na–Na bond lengths. There are a spread of Na–Sn bond distances ranging from 3.21–3.37 Å. In the third Na site, Na is bonded in a 3-coordinate geometry to three equivalent Na and four Sn atoms. There are two shorter (3.36 Å) and one longer (3.38 Å) Na–Na bond lengths. There are a spread of Na–Sn bond distances ranging from 3.23–3.67 Å. In the fourth Na site, Na is bonded in a distorted q6 geometry to eight Na and three equivalent Sn atoms. The Na–Na bond length is 3.38 Å. There are one shorter (3.67 Å) and two longer (3.70 Å) Na–Sn bond lengths. In the fifth Na site, Na is bonded in a distorted trigonal non-coplanar geometry to one Na and three equivalent Sn atoms. There are one shorter (3.27 Å) and two longer (3.28 Å) Na–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 11-coordinate geometry to ten Na and one Sn atom. The Sn–Sn bond length is 2.85 Å. In the second Sn site, Sn is bonded in a 8-coordinate geometry to seven Na and one Sn atom. The Sn–Sn bond length is 2.99 Å.

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Materials Data on Dy2Ni7Sn3 by Materials Project

Dy2Ni7Sn3 is Bergman Structure: Mg32(Al,Zn)49 Bergman-like structured and crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded in a 10-coordinate geometry to eight Ni and six Sn atoms. There are a spread of Dy–Ni bond distances ranging from 2.88–3.39 Å. There are a spread of Dy–Sn bond distances ranging from 3.17–3.30 Å. In the second Dy site, Dy is bonded in a 9-coordinate geometry to ten Ni and six Sn atoms. There are a spread of Dy–Ni bond distances ranging from 2.93–3.47 Å. There are a spread of Dy–Sn bond distances ranging from 3.27–3.31 Å. There are five inequivalent Ni sites. In the first Ni site, Ni is bonded in a 10-coordinate geometry to four equivalent Dy, one Ni, and four Sn atoms. The Ni–Ni bond length is 2.60 Å. There are a spread of Ni–Sn bond distances ranging from 2.61–2.69 Å. In the second Ni site, Ni is bonded in a 12-coordinate geometry to two equivalent Dy, seven Ni, and three Sn atoms. There are a spread of Ni–Ni bond distances ranging from 2.40–2.88 Å. There are two shorter (2.54 Å) and one longer (2.57 Å) Ni–Sn bond lengths. In the third Ni site, Ni is bonded in a 11-coordinate geometry to two Dy, five Ni, and four Sn atoms. There are a spread of Ni–Ni bond distances ranging from 2.40–2.53 Å. There are a spread of Ni–Sn bond distances ranging from 2.57–3.01 Å. In the fourth Ni site, Ni is bonded in a 10-coordinate geometry to three equivalent Dy, four Ni, and three Sn atoms. There are one shorter (2.56 Å) and one longer (2.63 Å) Ni–Ni bond lengths. There are a spread of Ni–Sn bond distances ranging from 2.53–2.68 Å. In the fifth Ni site, Ni is bonded in a 11-coordinate geometry to two equivalent Dy, six Ni, and three Sn atoms. There are two shorter (2.61 Å) and one longer (2.81 Å) Ni–Sn bond lengths. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 12-coordinate geometry to four equivalent Dy and eight Ni atoms. In the second Sn site, Sn is bonded in a 12-coordinate geometry to four equivalent Dy and eight Ni atoms. In the third Sn site, Sn is bonded to four Dy and eight Ni atoms to form a mixture of distorted face and corner-sharing SnDy4Ni8 cuboctahedra.

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DOE OSTI2020

Materials Data on Tm4Mn4Sn7 by Materials Project

Tm4Mn4Sn7 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two 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 3.05–3.24 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 3.04–3.33 Å. Mn is bonded in a 6-coordinate geometry to six Sn atoms. There are a spread of Mn–Sn bond distances ranging from 2.75–2.83 Å. There are four inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to five Tm and four equivalent Mn atoms. In the second Sn site, Sn is bonded in a 8-coordinate geometry to four Tm and four equivalent Mn atoms. In the third Sn site, Sn is bonded in a 10-coordinate geometry to eight Tm and two equivalent Sn atoms. There are one shorter (2.90 Å) and one longer (2.91 Å) Sn–Sn bond lengths. In the fourth Sn site, Sn is bonded in a 5-coordinate geometry to one Tm, four equivalent Mn, and one Sn atom. The Sn–Sn bond length is 2.90 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sn6P7O24 by Materials Project

Sn6P7O24 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Sn+2.17+ sites. In the first Sn+2.17+ site, Sn+2.17+ is bonded to six O2- atoms to form distorted SnO6 octahedra that share corners with six PO4 tetrahedra and edges with two SnO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.30–2.71 Å. In the second Sn+2.17+ site, Sn+2.17+ is bonded to six O2- atoms to form distorted SnO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one SnO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.34–2.51 Å. In the third Sn+2.17+ site, Sn+2.17+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sn–O bond distances ranging from 2.31–2.63 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four SnO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 19–50°. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent SnO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–48°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four SnO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–54°. There are a spread of P–O bond distances ranging from 1.51–1.65 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent SnO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–46°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Sn+2.17+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Sn+2.17+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn+2.17+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Sn+2.17+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to two equivalent Sn+2.17+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Sn+2.17+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Sn+2.17+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two Sn+2.17+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sn+2.17+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Sn+2.17+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Sn+2.17+ and one P5+ atom.

36 MATERIALS SCIENCE↗