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6 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

First Principles Evaluation of Phase Stability in the In-Sn Binary System

Abstract The In-Sn binary alloy system exhibits several unusual features that challenge crystallographic and thermodynamic expectations. We combine first principles total energy calculation with simple thermodynamic modeling to address two key points. First, we evaluate energies along the Bain path to interpret the discontinuous transition between the phases α-In (Pearson type tI2) and β-In 3 Sn (also Pearson type tI2) that are identical in symmetry. Second, we demonstrate that the solid solution phases β-In 3 Sn and γ-InSn 4 (Pearson type hP1) exist at high temperatures only, and they exhibit eutectoid decompositions at low temperatures.

Chemistry↗
DOE OSTI2020

Materials Data on InSn3 by Materials Project

InSn3 is beta-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. In is bonded to six equivalent In and six equivalent Sn atoms to form InIn6Sn6 cuboctahedra that share corners with six equivalent InIn6Sn6 cuboctahedra, corners with twelve equivalent SnSn12 cuboctahedra, edges with six equivalent InIn6Sn6 cuboctahedra, edges with twelve equivalent SnIn3Sn9 cuboctahedra, faces with six equivalent InIn6Sn6 cuboctahedra, and faces with fourteen SnSn12 cuboctahedra. All In–In bond lengths are 3.37 Å. All In–Sn bond lengths are 3.41 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded to twelve Sn atoms to form SnSn12 cuboctahedra that share corners with six equivalent SnSn12 cuboctahedra, corners with twelve equivalent InIn6Sn6 cuboctahedra, edges with eighteen SnSn12 cuboctahedra, faces with two equivalent InIn6Sn6 cuboctahedra, and faces with eighteen SnSn12 cuboctahedra. There are six shorter (3.37 Å) and six longer (3.42 Å) Sn–Sn bond lengths. In the second Sn site, Sn is bonded to three equivalent In and nine Sn atoms to form distorted SnIn3Sn9 cuboctahedra that share corners with eighteen equivalent SnIn3Sn9 cuboctahedra, edges with six equivalent InIn6Sn6 cuboctahedra, edges with twelve SnSn12 cuboctahedra, faces with six equivalent InIn6Sn6 cuboctahedra, and faces with fourteen SnSn12 cuboctahedra. All Sn–Sn bond lengths are 3.37 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In3Sn by Materials Project

In3Sn is Protactinium-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent In sites. In the first In site, In is bonded in a 10-coordinate geometry to seven In and three equivalent Sn atoms. There are a spread of In–In bond distances ranging from 3.27–3.36 Å. There are two shorter (3.38 Å) and one longer (3.40 Å) In–Sn bond lengths. In the second In site, In is bonded in a distorted q6 geometry to ten In atoms. All In–In bond lengths are 3.27 Å. Sn is bonded in a distorted q6 geometry to six equivalent In and four equivalent Sn atoms. All Sn–Sn bond lengths are 3.27 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on InSn3 by Materials Project

InSn3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. In is bonded to twelve equivalent Sn atoms to form InSn12 cuboctahedra that share corners with six equivalent InSn12 cuboctahedra, corners with twelve equivalent SnIn4Sn8 cuboctahedra, edges with eighteen equivalent SnIn4Sn8 cuboctahedra, faces with eight equivalent InSn12 cuboctahedra, and faces with twelve equivalent SnIn4Sn8 cuboctahedra. There are six shorter (3.37 Å) and six longer (3.41 Å) In–Sn bond lengths. Sn is bonded to four equivalent In and eight equivalent Sn atoms to form distorted SnIn4Sn8 cuboctahedra that share corners with four equivalent InSn12 cuboctahedra, corners with fourteen equivalent SnIn4Sn8 cuboctahedra, edges with six equivalent InSn12 cuboctahedra, edges with twelve equivalent SnIn4Sn8 cuboctahedra, faces with four equivalent InSn12 cuboctahedra, and faces with sixteen equivalent SnIn4Sn8 cuboctahedra. There are a spread of Sn–Sn bond distances ranging from 3.36–3.41 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In3Sn by Materials Project

In3Sn is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. In is bonded to eight equivalent In and four equivalent Sn atoms to form InIn8Sn4 cuboctahedra that share corners with twelve equivalent InIn8Sn4 cuboctahedra, edges with eight equivalent SnIn12 cuboctahedra, edges with sixteen equivalent InIn8Sn4 cuboctahedra, faces with four equivalent SnIn12 cuboctahedra, and faces with fourteen equivalent InIn8Sn4 cuboctahedra. All In–In bond lengths are 3.39 Å. All In–Sn bond lengths are 3.39 Å. Sn is bonded to twelve equivalent In atoms to form SnIn12 cuboctahedra that share corners with twelve equivalent SnIn12 cuboctahedra, edges with twenty-four equivalent InIn8Sn4 cuboctahedra, faces with six equivalent SnIn12 cuboctahedra, and faces with twelve equivalent InIn8Sn4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on InSn4 by Materials Project

InSn4 is Hg_xSn-derived structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. In is bonded to four equivalent In and four Sn atoms to form InIn4Sn4 hexagonal bipyramids that share corners with four equivalent InIn4Sn4 hexagonal bipyramids, corners with four SnSn8 hexagonal bipyramids, edges with six equivalent InIn4Sn4 hexagonal bipyramids, and edges with eighteen SnIn2Sn6 hexagonal bipyramids. There are two shorter (3.05 Å) and two longer (3.19 Å) In–In bond lengths. All In–Sn bond lengths are 3.32 Å. There are seven inequivalent Sn sites. In the first Sn site, Sn is bonded to two equivalent In and six Sn atoms to form SnIn2Sn6 hexagonal bipyramids that share corners with eight SnIn2Sn6 hexagonal bipyramids, edges with eight equivalent InIn4Sn4 hexagonal bipyramids, and edges with sixteen SnIn2Sn6 hexagonal bipyramids. There are a spread of Sn–Sn bond distances ranging from 3.05–3.30 Å. In the second Sn site, Sn is bonded to eight Sn atoms to form SnSn8 hexagonal bipyramids that share corners with two equivalent InIn4Sn4 hexagonal bipyramids, corners with six SnSn8 hexagonal bipyramids, an edgeedge with one InIn4Sn4 hexagonal bipyramid, and edges with twenty-three SnIn2Sn6 hexagonal bipyramids. There are a spread of Sn–Sn bond distances ranging from 3.05–3.31 Å. In the third Sn site, Sn is bonded to eight Sn atoms to form SnSn8 hexagonal bipyramids that share corners with two equivalent InIn4Sn4 hexagonal bipyramids, corners with six SnIn2Sn6 hexagonal bipyramids, an edgeedge with one InIn4Sn4 hexagonal bipyramid, and edges with twenty-three SnIn2Sn6 hexagonal bipyramids. There are a spread of Sn–Sn bond distances ranging from 3.05–3.30 Å. In the fourth Sn site, Sn is bonded to two equivalent In and six Sn atoms to form SnIn2Sn6 hexagonal bipyramids that share corners with eight SnSn8 hexagonal bipyramids, edges with eight equivalent InIn4Sn4 hexagonal bipyramids, and edges with sixteen SnSn8 hexagonal bipyramids. Both Sn–In bond lengths are 3.32 Å. There are two shorter (3.05 Å) and two longer (3.19 Å) Sn–Sn bond lengths. In the fifth Sn site, Sn is bonded to two equivalent In and six Sn atoms to form SnIn2Sn6 hexagonal bipyramids that share corners with eight SnIn2Sn6 hexagonal bipyramids, edges with eight equivalent InIn4Sn4 hexagonal bipyramids, and edges with sixteen SnIn2Sn6 hexagonal bipyramids. Both Sn–In bond lengths are 3.32 Å. There are a spread of Sn–Sn bond distances ranging from 3.05–3.30 Å. In the sixth Sn site, Sn is bonded to eight Sn atoms to form SnSn8 hexagonal bipyramids that share corners with two equivalent InIn4Sn4 hexagonal bipyramids, corners with six SnIn2Sn6 hexagonal bipyramids, an edgeedge with one InIn4Sn4 hexagonal bipyramid, and edges with twenty-three SnIn2Sn6 hexagonal bipyramids. There are a spread of Sn–Sn bond distances ranging from 3.05–3.31 Å. In the seventh Sn site, Sn is bonded to two equivalent In and six Sn atoms to form SnIn2Sn6 hexagonal bipyramids that share corners with eight SnIn2Sn6 hexagonal bipyramids, edges with eight equivalent InIn4Sn4 hexagonal bipyramids, and edges with sixteen SnIn2Sn6 hexagonal bipyramids. There are a spread of Sn–Sn bond distances ranging from 3.05–3.30 Å.

36 MATERIALS SCIENCE↗