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DOE OSTI2020

Materials Data on Tm(MnSn)6 by Materials Project

TmMn6Sn6 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Tm is bonded to eight Sn atoms to form distorted edge-sharing TmSn8 hexagonal bipyramids. There are two shorter (2.99 Å) and six longer (3.14 Å) Tm–Sn bond lengths. Mn is bonded in a 12-coordinate geometry to six Sn atoms. There are a spread of Mn–Sn bond distances ranging from 2.73–2.82 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 6-coordinate geometry to six equivalent Mn atoms. In the second Sn site, Sn is bonded in a 8-coordinate geometry to one Tm, six equivalent Mn, and one Sn atom. The Sn–Sn bond length is 3.01 Å. In the third Sn site, Sn is bonded in a 12-coordinate geometry to three equivalent Tm and six equivalent Mn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce3(AgSn)4 by Materials Project

Ce3Ag4Sn4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded to six Sn atoms to form distorted edge-sharing CeSn6 octahedra. There are four shorter (3.28 Å) and two longer (3.36 Å) Ce–Sn bond lengths. In the second Ce site, Ce is bonded in a 12-coordinate geometry to six equivalent Ag and six Sn atoms. There are four shorter (3.34 Å) and two longer (3.45 Å) Ce–Ag bond lengths. There are two shorter (3.38 Å) and four longer (3.43 Å) Ce–Sn bond lengths. Ag is bonded in a 10-coordinate geometry to three equivalent Ce, one Ag, and four Sn atoms. The Ag–Ag bond length is 2.88 Å. There are a spread of Ag–Sn bond distances ranging from 2.76–2.90 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to three Ce and six equivalent Ag atoms. In the second Sn site, Sn is bonded in a 9-coordinate geometry to six Ce, two equivalent Ag, and one Sn atom. The Sn–Sn bond length is 2.89 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce3(CuSn)4 by Materials Project

Ce3Cu4Sn4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 12-coordinate geometry to six equivalent Cu and six Sn atoms. There are four shorter (3.24 Å) and two longer (3.25 Å) Ce–Cu bond lengths. There are two shorter (3.23 Å) and four longer (3.36 Å) Ce–Sn bond lengths. In the second Ce site, Ce is bonded to six Sn atoms to form distorted edge-sharing CeSn6 octahedra. There are four shorter (3.11 Å) and two longer (3.24 Å) Ce–Sn bond lengths. Cu is bonded in a 10-coordinate geometry to three equivalent Ce, one Cu, and four Sn atoms. The Cu–Cu bond length is 2.56 Å. There are a spread of Cu–Sn bond distances ranging from 2.63–2.81 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to three Ce and six equivalent Cu atoms. In the second Sn site, Sn is bonded in a 9-coordinate geometry to six Ce, two equivalent Cu, and one Sn atom. The Sn–Sn bond length is 2.82 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho3(AgSn)4 by Materials Project

Ho3(AgSn)4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded in a 12-coordinate geometry to six equivalent Ag and six Sn atoms. There are four shorter (3.27 Å) and two longer (3.41 Å) Ho–Ag bond lengths. All Ho–Sn bond lengths are 3.33 Å. In the second Ho site, Ho is bonded to eight equivalent Ag and six Sn atoms to form distorted face-sharing HoAg8Sn6 octahedra. All Ho–Ag bond lengths are 3.78 Å. There are four shorter (3.20 Å) and two longer (3.29 Å) Ho–Sn bond lengths. Ag is bonded in a 12-coordinate geometry to five Ho, three equivalent Ag, and four Sn atoms. There are one shorter (2.93 Å) and two longer (3.39 Å) Ag–Ag bond lengths. There are a spread of Ag–Sn bond distances ranging from 2.74–2.82 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to six Ho, two equivalent Ag, and one Sn atom. The Sn–Sn bond length is 2.92 Å. In the second Sn site, Sn is bonded in a 9-coordinate geometry to three Ho and six equivalent Ag atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K(Sn3Au2)2 by Materials Project

K(Au2Sn3)2 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. K is bonded in a 12-coordinate geometry to eight Au and six Sn atoms. There are four shorter (3.68 Å) and four longer (3.73 Å) K–Au bond lengths. There are four shorter (3.62 Å) and two longer (3.64 Å) K–Sn bond lengths. There are two inequivalent Au sites. In the first Au site, Au is bonded in a 9-coordinate geometry to two equivalent K, one Au, and six Sn atoms. The Au–Au bond length is 2.96 Å. There are two shorter (2.84 Å) and four longer (2.93 Å) Au–Sn bond lengths. In the second Au site, Au is bonded in a 9-coordinate geometry to two equivalent K, one Au, and six Sn atoms. There are a spread of Au–Sn bond distances ranging from 2.85–2.91 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 4-coordinate geometry to one K and four Au atoms. In the second Sn site, Sn is bonded in a 6-coordinate geometry to one K, four Au, and one Sn atom. The Sn–Sn bond length is 2.99 Å.

36 MATERIALS SCIENCE↗
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Materials Data on Tb3(CuSn)4 by Materials Project

Tb3(CuSn)4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded in a 12-coordinate geometry to six equivalent Cu and six Sn atoms. There are four shorter (3.17 Å) and two longer (3.20 Å) Tb–Cu bond lengths. There are two shorter (3.17 Å) and four longer (3.28 Å) Tb–Sn bond lengths. In the second Tb site, Tb is bonded to six Sn atoms to form distorted edge-sharing TbSn6 octahedra. There are four shorter (3.05 Å) and two longer (3.19 Å) Tb–Sn bond lengths. Cu is bonded in a 10-coordinate geometry to three equivalent Tb, one Cu, and four Sn atoms. The Cu–Cu bond length is 2.62 Å. There are a spread of Cu–Sn bond distances ranging from 2.63–2.74 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to six Tb, two equivalent Cu, and one Sn atom. The Sn–Sn bond length is 2.83 Å. In the second Sn site, Sn is bonded in a 9-coordinate geometry to three Tb and six equivalent Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce3(AgSn)4 by Materials Project

Ce3Ag4Sn4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 2-coordinate geometry to six equivalent Ag and four Sn atoms. There are four shorter (3.44 Å) and two longer (3.71 Å) Ce–Ag bond lengths. There are two shorter (3.08 Å) and two longer (3.27 Å) Ce–Sn bond lengths. In the second Ce site, Ce is bonded to eight equivalent Ag and four Sn atoms to form distorted face-sharing CeAg8Sn4 cuboctahedra. All Ce–Ag bond lengths are 3.45 Å. There are two shorter (2.88 Å) and two longer (3.12 Å) Ce–Sn bond lengths. Ag is bonded in a 9-coordinate geometry to five Ce and four Sn atoms. There are two shorter (2.99 Å) and two longer (3.18 Å) Ag–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 7-coordinate geometry to three Ce and four equivalent Ag atoms. In the second Sn site, Sn is bonded in a 1-coordinate geometry to three Ce, four equivalent Ag, and one Sn atom. The Sn–Sn bond length is 2.71 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd3(CuSn)4 by Materials Project

Nd3Cu4Sn4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded to six Sn atoms to form distorted edge-sharing NdSn6 octahedra. There are four shorter (3.11 Å) and two longer (3.26 Å) Nd–Sn bond lengths. In the second Nd site, Nd is bonded in a 12-coordinate geometry to six equivalent Cu and six Sn atoms. There are four shorter (3.23 Å) and two longer (3.27 Å) Nd–Cu bond lengths. There are two shorter (3.23 Å) and four longer (3.36 Å) Nd–Sn bond lengths. Cu is bonded in a 10-coordinate geometry to three equivalent Nd, one Cu, and four Sn atoms. The Cu–Cu bond length is 2.58 Å. There are a spread of Cu–Sn bond distances ranging from 2.66–2.83 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to six Nd, two equivalent Cu, and one Sn atom. The Sn–Sn bond length is 2.82 Å. In the second Sn site, Sn is bonded in a 9-coordinate geometry to three Nd and six equivalent Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrSn3Sb4 by Materials Project

SrSn3Sb4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight Sb3- atoms. There are a spread of Sr–Sb bond distances ranging from 3.38–3.69 Å. There are three inequivalent Sn+3.33+ sites. In the first Sn+3.33+ site, Sn+3.33+ is bonded in a distorted T-shaped geometry to three Sb3- atoms. There are two shorter (2.98 Å) and one longer (3.00 Å) Sn–Sb bond lengths. In the second Sn+3.33+ site, Sn+3.33+ is bonded in a distorted T-shaped geometry to three Sb3- atoms. There are two shorter (2.98 Å) and one longer (3.02 Å) Sn–Sb bond lengths. In the third Sn+3.33+ site, Sn+3.33+ is bonded to four Sb3- atoms to form corner-sharing SnSb4 tetrahedra. There are a spread of Sn–Sb bond distances ranging from 2.85–2.88 Å. There are four inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 6-coordinate geometry to three equivalent Sr2+, one Sn+3.33+, and two equivalent Sb3- atoms. Both Sb–Sb bond lengths are 2.99 Å. In the second Sb3- site, Sb3- is bonded to two equivalent Sr2+ and three Sn+3.33+ atoms to form distorted SbSr2Sn3 trigonal bipyramids that share corners with three equivalent SbSr2Sn3 trigonal bipyramids, corners with two equivalent SbSrSn3 trigonal pyramids, edges with three SbSr2Sn3 trigonal bipyramids, and edges with two equivalent SbSrSn3 trigonal pyramids. In the third Sb3- site, Sb3- is bonded to one Sr2+ and three Sn+3.33+ atoms to form SbSrSn3 trigonal pyramids that share corners with six SbSr2Sn3 trigonal bipyramids, corners with two equivalent SbSrSn3 trigonal pyramids, and edges with two equivalent SbSr2Sn3 trigonal bipyramids. In the fourth Sb3- site, Sb3- is bonded to two equivalent Sr2+ and three Sn+3.33+ atoms to form distorted SbSr2Sn3 trigonal bipyramids that share corners with three equivalent SbSr2Sn3 trigonal bipyramids, corners with four equivalent SbSrSn3 trigonal pyramids, and edges with three SbSr2Sn3 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr3(CuSn)4 by Materials Project

Pr3(CuSn)4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded to six Sn atoms to form distorted edge-sharing PrSn6 octahedra. There are four shorter (3.13 Å) and two longer (3.28 Å) Pr–Sn bond lengths. In the second Pr site, Pr is bonded in a 12-coordinate geometry to six equivalent Cu and six Sn atoms. There are four shorter (3.26 Å) and two longer (3.28 Å) Pr–Cu bond lengths. There are two shorter (3.24 Å) and four longer (3.37 Å) Pr–Sn bond lengths. Cu is bonded in a 10-coordinate geometry to three equivalent Pr, one Cu, and four Sn atoms. The Cu–Cu bond length is 2.58 Å. There are a spread of Cu–Sn bond distances ranging from 2.67–2.84 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to six Pr, two equivalent Cu, and one Sn atom. The Sn–Sn bond length is 2.83 Å. In the second Sn site, Sn is bonded in a 9-coordinate geometry to three Pr and six equivalent Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy(MnSn)6 by Materials Project

DyMn6Sn6 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Dy is bonded to eight Sn atoms to form distorted edge-sharing DySn8 hexagonal bipyramids. There are two shorter (3.00 Å) and six longer (3.15 Å) Dy–Sn bond lengths. Mn is bonded in a 12-coordinate geometry to six Sn atoms. There are a spread of Mn–Sn bond distances ranging from 2.74–2.83 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 12-coordinate geometry to three equivalent Dy and six equivalent Mn atoms. In the second Sn site, Sn is bonded in a 6-coordinate geometry to six equivalent Mn atoms. In the third Sn site, Sn is bonded in a 8-coordinate geometry to one Dy, six equivalent Mn, and one Sn atom. The Sn–Sn bond length is 3.01 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr3(AgSn)4 by Materials Project

Pr3Ag4Sn4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded to six Sn atoms to form distorted edge-sharing PrSn6 octahedra. There are four shorter (3.28 Å) and two longer (3.37 Å) Pr–Sn bond lengths. In the second Pr site, Pr is bonded in a 12-coordinate geometry to six equivalent Ag and six Sn atoms. There are four shorter (3.34 Å) and two longer (3.46 Å) Pr–Ag bond lengths. There are two shorter (3.40 Å) and four longer (3.43 Å) Pr–Sn bond lengths. Ag is bonded in a 12-coordinate geometry to three equivalent Pr, one Ag, and four Sn atoms. The Ag–Ag bond length is 2.89 Å. There are a spread of Ag–Sn bond distances ranging from 2.80–2.90 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to three Pr and six equivalent Ag atoms. In the second Sn site, Sn is bonded in a 9-coordinate geometry to six Pr, two equivalent Ag, and one Sn atom. The Sn–Sn bond length is 2.88 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr(FeSn)6 by Materials Project

Fe6Sn6Zr crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Zr is bonded to twelve equivalent Fe and eight Sn atoms to form distorted face-sharing ZrFe12Sn8 hexagonal bipyramids. All Zr–Fe bond lengths are 3.47 Å. There are two shorter (2.98 Å) and six longer (3.10 Å) Zr–Sn bond lengths. Fe is bonded in a 12-coordinate geometry to two equivalent Zr, four equivalent Fe, and six Sn atoms. All Fe–Fe bond lengths are 2.69 Å. There are a spread of Fe–Sn bond distances ranging from 2.69–2.79 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to one Zr, six equivalent Fe, and one Sn atom. The Sn–Sn bond length is 2.94 Å. In the second Sn site, Sn is bonded in a 12-coordinate geometry to three equivalent Zr and six equivalent Fe atoms. In the third Sn site, Sn is bonded in a 6-coordinate geometry to six equivalent Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc(FeSn)6 by Materials Project

Sc(FeSn)6 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Sc is bonded to twelve equivalent Fe and eight Sn atoms to form distorted face-sharing ScFe12Sn8 hexagonal bipyramids. All Sc–Fe bond lengths are 3.47 Å. There are two shorter (2.97 Å) and six longer (3.11 Å) Sc–Sn bond lengths. Fe is bonded in a 12-coordinate geometry to two equivalent Sc, four equivalent Fe, and six Sn atoms. All Fe–Fe bond lengths are 2.69 Å. There are a spread of Fe–Sn bond distances ranging from 2.68–2.80 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 12-coordinate geometry to three equivalent Sc and six equivalent Fe atoms. In the second Sn site, Sn is bonded in a 6-coordinate geometry to six equivalent Fe atoms. In the third Sn site, Sn is bonded in a 8-coordinate geometry to one Sc, six equivalent Fe, and one Sn atom. The Sn–Sn bond length is 2.97 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm(MnSn)6 by Materials Project

SmMn6Sn6 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Sm is bonded to eight Sn atoms to form distorted edge-sharing SmSn8 hexagonal bipyramids. There are two shorter (3.03 Å) and six longer (3.16 Å) Sm–Sn bond lengths. Mn is bonded in a 12-coordinate geometry to six Sn atoms. There are a spread of Mn–Sn bond distances ranging from 2.75–2.84 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 12-coordinate geometry to three equivalent Sm and six equivalent Mn atoms. In the second Sn site, Sn is bonded in a 6-coordinate geometry to six equivalent Mn atoms. In the third Sn site, Sn is bonded in a 8-coordinate geometry to one Sm, six equivalent Mn, and one Sn atom. The Sn–Sn bond length is 2.99 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La3(AgSn)4 by Materials Project

La3(AgSn)4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 12-coordinate geometry to six equivalent Ag and six Sn atoms. There are four shorter (3.38 Å) and two longer (3.48 Å) La–Ag bond lengths. There are two shorter (3.40 Å) and four longer (3.47 Å) La–Sn bond lengths. In the second La site, La is bonded to eight equivalent Ag and six Sn atoms to form distorted face-sharing LaAg8Sn6 octahedra. All La–Ag bond lengths are 3.86 Å. There are four shorter (3.32 Å) and two longer (3.42 Å) La–Sn bond lengths. Ag is bonded in a 10-coordinate geometry to five La, one Ag, and four Sn atoms. The Ag–Ag bond length is 2.88 Å. There are a spread of Ag–Sn bond distances ranging from 2.81–2.94 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to three La and six equivalent Ag atoms. In the second Sn site, Sn is bonded in a 9-coordinate geometry to six La, two equivalent Ag, and one Sn atom. The Sn–Sn bond length is 2.88 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on EuSn3Sb4 by Materials Project

EuSn3Sb4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Eu2+ is bonded in a 8-coordinate geometry to eight Sb3- atoms. There are a spread of Eu–Sb bond distances ranging from 3.32–3.65 Å. There are three inequivalent Sn+3.33+ sites. In the first Sn+3.33+ site, Sn+3.33+ is bonded in a distorted T-shaped geometry to three Sb3- atoms. There are two shorter (2.98 Å) and one longer (2.99 Å) Sn–Sb bond lengths. In the second Sn+3.33+ site, Sn+3.33+ is bonded in a distorted T-shaped geometry to three Sb3- atoms. There are two shorter (2.98 Å) and one longer (2.99 Å) Sn–Sb bond lengths. In the third Sn+3.33+ site, Sn+3.33+ is bonded to four Sb3- atoms to form corner-sharing SnSb4 tetrahedra. There are a spread of Sn–Sb bond distances ranging from 2.85–2.88 Å. There are four inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded to two equivalent Eu2+ and three Sn+3.33+ atoms to form distorted SbEu2Sn3 trigonal bipyramids that share corners with three equivalent SbEu2Sn3 trigonal bipyramids, corners with two equivalent SbEuSn3 trigonal pyramids, edges with three SbEu2Sn3 trigonal bipyramids, and edges with two equivalent SbEuSn3 trigonal pyramids. In the second Sb3- site, Sb3- is bonded to two equivalent Eu2+ and three Sn+3.33+ atoms to form distorted SbEu2Sn3 trigonal bipyramids that share corners with three equivalent SbEu2Sn3 trigonal bipyramids, corners with four equivalent SbEuSn3 trigonal pyramids, and edges with three SbEu2Sn3 trigonal bipyramids. In the third Sb3- site, Sb3- is bonded to one Eu2+ and three Sn+3.33+ atoms to form SbEuSn3 trigonal pyramids that share corners with six SbEu2Sn3 trigonal bipyramids, corners with two equivalent SbEuSn3 trigonal pyramids, and edges with two equivalent SbEu2Sn3 trigonal bipyramids. In the fourth Sb3- site, Sb3- is bonded in a 6-coordinate geometry to three equivalent Eu2+, one Sn+3.33+, and two equivalent Sb3- atoms. Both Sb–Sb bond lengths are 2.97 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er(MnSn)6 by Materials Project

ErMn6Sn6 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Er is bonded to eight Sn atoms to form distorted edge-sharing ErSn8 hexagonal bipyramids. There are two shorter (3.00 Å) and six longer (3.15 Å) Er–Sn bond lengths. Mn is bonded in a 12-coordinate geometry to six Sn atoms. There are a spread of Mn–Sn bond distances ranging from 2.74–2.83 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 12-coordinate geometry to three equivalent Er and six equivalent Mn atoms. In the second Sn site, Sn is bonded in a 6-coordinate geometry to six equivalent Mn atoms. In the third Sn site, Sn is bonded in a 8-coordinate geometry to one Er, six equivalent Mn, and one Sn atom. The Sn–Sn bond length is 3.00 Å.

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