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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on LiPrSn by Materials Project

LiPrSn is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Li is bonded in a body-centered cubic geometry to four equivalent Pr and four equivalent Sn atoms. All Li–Pr bond lengths are 2.94 Å. All Li–Sn bond lengths are 2.94 Å. Pr is bonded in a 10-coordinate geometry to four equivalent Li and six equivalent Sn atoms. All Pr–Sn bond lengths are 3.39 Å. Sn is bonded to four equivalent Li and six equivalent Pr atoms to form a mixture of distorted corner and face-sharing SnLi4Pr6 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiPrSn2 by Materials Project

LiPrSn2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Li is bonded in a 5-coordinate geometry to four equivalent Pr and five Sn atoms. All Li–Pr bond lengths are 3.47 Å. There are a spread of Li–Sn bond distances ranging from 2.53–2.71 Å. Pr is bonded in a 4-coordinate geometry to four equivalent Li and ten Sn atoms. There are a spread of Pr–Sn bond distances ranging from 3.43–3.65 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a distorted single-bond geometry to one Li and six equivalent Pr atoms. In the second Sn site, Sn is bonded to four equivalent Li and four equivalent Pr atoms to form a mixture of distorted edge and face-sharing SnLi4Pr4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Pr5Sn7 by Materials Project

Li2Pr5Sn7 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded in a 5-coordinate geometry to one Pr and five Sn atoms. The Li–Pr bond length is 3.49 Å. There are a spread of Li–Sn bond distances ranging from 2.90–3.14 Å. In the second Li site, Li is bonded in a 2-coordinate geometry to one Pr and six Sn atoms. The Li–Pr bond length is 3.38 Å. There are a spread of Li–Sn bond distances ranging from 2.79–3.46 Å. There are five inequivalent Pr sites. In the first Pr site, Pr is bonded in a 10-coordinate geometry to one Li and nine Sn atoms. There are a spread of Pr–Sn bond distances ranging from 3.28–3.64 Å. In the second Pr site, Pr is bonded in a 7-coordinate geometry to one Li and eight Sn atoms. There are a spread of Pr–Sn bond distances ranging from 3.22–3.60 Å. In the third Pr site, Pr is bonded in a 7-coordinate geometry to eight Sn atoms. There are a spread of Pr–Sn bond distances ranging from 3.25–3.60 Å. In the fourth Pr site, Pr is bonded in a 7-coordinate geometry to seven Sn atoms. There are a spread of Pr–Sn bond distances ranging from 3.18–3.43 Å. In the fifth Pr site, Pr is bonded in a 7-coordinate geometry to eight Sn atoms. There are a spread of Pr–Sn bond distances ranging from 3.19–3.86 Å. There are seven inequivalent Sn sites. In the first Sn site, Sn is bonded in a 10-coordinate geometry to one Li, six Pr, and three Sn atoms. There are a spread of Sn–Sn bond distances ranging from 3.03–3.25 Å. In the second Sn site, Sn is bonded in a 1-coordinate geometry to one Li, six Pr, and two Sn atoms. There are one shorter (2.97 Å) and one longer (3.02 Å) Sn–Sn bond lengths. In the third Sn site, Sn is bonded in a 2-coordinate geometry to three Li, five Pr, and two Sn atoms. There are one shorter (2.95 Å) and one longer (3.02 Å) Sn–Sn bond lengths. In the fourth Sn site, Sn is bonded in a 9-coordinate geometry to three Li, five Pr, and one Sn atom. In the fifth Sn site, Sn is bonded in a 10-coordinate geometry to one Li, six Pr, and three Sn atoms. The Sn–Sn bond length is 3.14 Å. In the sixth Sn site, Sn is bonded in a 10-coordinate geometry to one Li, six Pr, and three Sn atoms. In the seventh Sn site, Sn is bonded in a 9-coordinate geometry to one Li, six Pr, and two Sn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiPrSn by Materials Project

LiPrSn crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded in a distorted trigonal planar geometry to six Pr and three Sn atoms. There are a spread of Li–Pr bond distances ranging from 3.23–3.54 Å. There are one shorter (2.78 Å) and two longer (2.81 Å) Li–Sn bond lengths. In the second Li site, Li is bonded in a 4-coordinate geometry to six equivalent Pr and four Sn atoms. There are three shorter (3.25 Å) and three longer (3.65 Å) Li–Pr bond lengths. There are three shorter (2.82 Å) and one longer (3.03 Å) Li–Sn bond lengths. There are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 12-coordinate geometry to six Li and six Sn atoms. There are a spread of Pr–Sn bond distances ranging from 3.33–3.46 Å. In the second Pr site, Pr is bonded in a 12-coordinate geometry to six equivalent Li and six equivalent Sn atoms. There are three shorter (3.29 Å) and three longer (3.50 Å) Pr–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 3-coordinate geometry to three Li and six Pr atoms. In the second Sn site, Sn is bonded in a 4-coordinate geometry to four Li and six equivalent Pr atoms.

36 MATERIALS SCIENCE↗