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6 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Zr3In by Materials Project

Zr3In is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Zr is bonded to eight equivalent Zr and four equivalent In atoms to form distorted ZrZr8In4 cuboctahedra that share corners with twelve equivalent ZrZr8In4 cuboctahedra, edges with eight equivalent InZr12 cuboctahedra, edges with sixteen equivalent ZrZr8In4 cuboctahedra, faces with four equivalent InZr12 cuboctahedra, and faces with fourteen equivalent ZrZr8In4 cuboctahedra. All Zr–Zr bond lengths are 3.17 Å. All Zr–In bond lengths are 3.17 Å. In is bonded to twelve equivalent Zr atoms to form InZr12 cuboctahedra that share corners with twelve equivalent InZr12 cuboctahedra, edges with twenty-four equivalent ZrZr8In4 cuboctahedra, faces with six equivalent InZr12 cuboctahedra, and faces with twelve equivalent ZrZr8In4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrIn2 by Materials Project

ZrIn2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Zr is bonded in a 12-coordinate geometry to ten In atoms. There are a spread of Zr–In bond distances ranging from 3.07–3.22 Å. There are two inequivalent In sites. In the first In site, In is bonded in a distorted square co-planar geometry to four equivalent Zr and four equivalent In atoms. There are two shorter (3.28 Å) and two longer (3.30 Å) In–In bond lengths. In the second In site, In is bonded to six equivalent Zr and six In atoms to form a mixture of distorted corner, edge, and face-sharing InZr6In6 cuboctahedra. Both In–In bond lengths are 3.02 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrIn3 by Materials Project

ZrIn3 is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Zr is bonded to twelve In atoms to form ZrIn12 cuboctahedra that share corners with four equivalent ZrIn12 cuboctahedra, edges with eight equivalent ZrIn12 cuboctahedra, edges with sixteen equivalent InZr4In8 cuboctahedra, faces with four equivalent ZrIn12 cuboctahedra, and faces with eight equivalent InZr4In8 cuboctahedra. There are four shorter (3.04 Å) and eight longer (3.29 Å) Zr–In bond lengths. There are two inequivalent In sites. In the first In site, In is bonded to four equivalent Zr and eight In atoms to form distorted InZr4In8 cuboctahedra that share corners with twelve equivalent InZr4In8 cuboctahedra, edges with eight equivalent ZrIn12 cuboctahedra, edges with eight equivalent InZr4In8 cuboctahedra, faces with four equivalent ZrIn12 cuboctahedra, and faces with ten equivalent InZr4In8 cuboctahedra. There are four shorter (3.04 Å) and four longer (3.29 Å) In–In bond lengths. In the second In site, In is bonded in a square co-planar geometry to four equivalent Zr and eight equivalent In atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrIn by Materials Project

ZrIn crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded to six equivalent Zr and six In atoms to form distorted ZrZr6In6 cuboctahedra that share corners with twelve ZrZr6In6 cuboctahedra, edges with twelve ZrZr6In6 cuboctahedra, edges with twelve InZr6In6 cuboctahedra, faces with six equivalent ZrZr6In6 cuboctahedra, and faces with twelve InZr6In6 cuboctahedra. All Zr–Zr bond lengths are 3.24 Å. All Zr–In bond lengths are 3.17 Å. In the second Zr site, Zr is bonded to ten equivalent Zr and six In atoms to form distorted ZrZr10In6 cuboctahedra that share corners with ten InZr6In6 cuboctahedra, corners with twelve ZrZr6In6 cuboctahedra, edges with eight InZr6In6 cuboctahedra, edges with sixteen ZrZr6In6 cuboctahedra, faces with sixteen equivalent ZrZr10In6 cuboctahedra, and faces with eighteen InZr6In6 cuboctahedra. There are a spread of Zr–Zr bond distances ranging from 3.24–6.47 Å. All Zr–In bond lengths are 3.17 Å. There are three inequivalent In sites. In the first In site, In is bonded to six equivalent Zr and six equivalent In atoms to form distorted InZr6In6 cuboctahedra that share corners with twelve InZr6In6 cuboctahedra, edges with twelve equivalent ZrZr6In6 cuboctahedra, edges with twelve InZr6In6 cuboctahedra, faces with six equivalent InZr6In6 cuboctahedra, and faces with twelve equivalent ZrZr6In6 cuboctahedra. All In–In bond lengths are 3.24 Å. In the second In site, In is bonded to six Zr and six equivalent In atoms to form distorted InZr6In6 cuboctahedra that share corners with five equivalent ZrZr10In6 cuboctahedra, corners with twelve InZr6In6 cuboctahedra, edges with ten ZrZr6In6 cuboctahedra, edges with twelve InZr6In6 cuboctahedra, faces with six equivalent InZr6In6 cuboctahedra, and faces with fifteen ZrZr6In6 cuboctahedra. All In–Zr bond lengths are 3.17 Å. All In–In bond lengths are 3.24 Å. In the third In site, In is bonded to six Zr and six equivalent In atoms to form distorted InZr6In6 cuboctahedra that share corners with five equivalent ZrZr10In6 cuboctahedra, corners with twelve InZr6In6 cuboctahedra, edges with ten ZrZr6In6 cuboctahedra, edges with twelve InZr6In6 cuboctahedra, faces with six equivalent InZr6In6 cuboctahedra, and faces with fifteen ZrZr6In6 cuboctahedra. All In–In bond lengths are 3.24 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrIn by Materials Project

ZrIn is Tetraauricupride structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Zr is bonded to four equivalent Zr and eight equivalent In atoms to form distorted ZrZr4In8 cuboctahedra that share corners with twelve equivalent ZrZr4In8 cuboctahedra, edges with eight equivalent ZrZr4In8 cuboctahedra, edges with sixteen equivalent InZr8In4 cuboctahedra, faces with eight equivalent InZr8In4 cuboctahedra, and faces with ten equivalent ZrZr4In8 cuboctahedra. All Zr–Zr bond lengths are 3.16 Å. All Zr–In bond lengths are 3.16 Å. In is bonded to eight equivalent Zr and four equivalent In atoms to form distorted InZr8In4 cuboctahedra that share corners with twelve equivalent InZr8In4 cuboctahedra, edges with eight equivalent InZr8In4 cuboctahedra, edges with sixteen equivalent ZrZr4In8 cuboctahedra, faces with eight equivalent ZrZr4In8 cuboctahedra, and faces with ten equivalent InZr8In4 cuboctahedra. All In–In bond lengths are 3.16 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrIn3 by Materials Project

ZrIn3 is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Zr is bonded to twelve In atoms to form ZrIn12 cuboctahedra that share corners with eight equivalent ZrIn12 cuboctahedra, edges with four equivalent ZrIn12 cuboctahedra, edges with sixteen InZr4In8 cuboctahedra, faces with five equivalent ZrIn12 cuboctahedra, and faces with eight InZr4In8 cuboctahedra. There are a spread of Zr–In bond distances ranging from 3.10–3.34 Å. There are three inequivalent In sites. In the first In site, In is bonded in a distorted rectangular see-saw-like geometry to four equivalent Zr and eight In atoms. All In–In bond lengths are 3.25 Å. In the second In site, In is bonded to four equivalent Zr and eight In atoms to form distorted InZr4In8 cuboctahedra that share corners with twelve InZr4In8 cuboctahedra, edges with eight equivalent ZrIn12 cuboctahedra, edges with eight equivalent InZr4In8 cuboctahedra, faces with four equivalent ZrIn12 cuboctahedra, and faces with ten InZr4In8 cuboctahedra. All In–In bond lengths are 3.10 Å. In the third In site, In is bonded to four equivalent Zr and eight In atoms to form InZr4In8 cuboctahedra that share corners with twelve InZr4In8 cuboctahedra, edges with eight equivalent ZrIn12 cuboctahedra, edges with eight equivalent InZr4In8 cuboctahedra, faces with four equivalent ZrIn12 cuboctahedra, and faces with ten InZr4In8 cuboctahedra. All In–In bond lengths are 3.10 Å.

36 MATERIALS SCIENCE↗