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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Zr(VGa2)2 by Materials Project

Zr(VGa2)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Zr is bonded in a distorted square co-planar geometry to twelve Ga atoms. There are four shorter (2.78 Å) and eight longer (3.17 Å) Zr–Ga bond lengths. V is bonded in a 10-coordinate geometry to two equivalent V and eight Ga atoms. Both V–V bond lengths are 2.60 Å. All V–Ga bond lengths are 2.68 Å. There are five inequivalent Ga sites. In the first Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Zr, four equivalent V, and four Ga atoms. There are two shorter (2.56 Å) and two longer (2.78 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Zr, four equivalent V, and four Ga atoms. Both Ga–Ga bond lengths are 2.56 Å. In the third Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Zr, four equivalent V, and four Ga atoms. There are one shorter (2.56 Å) and two longer (2.78 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Zr, four equivalent V, and four Ga atoms. There are one shorter (2.56 Å) and two longer (2.78 Å) Ga–Ga bond lengths. In the fifth Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Zr, four equivalent V, and four Ga atoms. Both Ga–Ga bond lengths are 2.78 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr3(VGa2)2 by Materials Project

Zr3(VGa2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are six inequivalent Zr sites. In the first Zr site, Zr is bonded in a 7-coordinate geometry to two equivalent V and seven Ga atoms. Both Zr–V bond lengths are 3.07 Å. There are a spread of Zr–Ga bond distances ranging from 2.77–2.97 Å. In the second Zr site, Zr is bonded in a 10-coordinate geometry to two equivalent V and eight Ga atoms. Both Zr–V bond lengths are 3.02 Å. There are a spread of Zr–Ga bond distances ranging from 2.96–3.15 Å. In the third Zr site, Zr is bonded in a 1-coordinate geometry to two equivalent V and six Ga atoms. Both Zr–V bond lengths are 2.92 Å. There are a spread of Zr–Ga bond distances ranging from 2.77–2.96 Å. In the fourth Zr site, Zr is bonded to seven Ga atoms to form a mixture of distorted edge and corner-sharing ZrGa7 pentagonal bipyramids. There are a spread of Zr–Ga bond distances ranging from 2.73–3.06 Å. In the fifth Zr site, Zr is bonded in a 7-coordinate geometry to two equivalent V and seven Ga atoms. Both Zr–V bond lengths are 2.98 Å. There are a spread of Zr–Ga bond distances ranging from 2.73–2.99 Å. In the sixth Zr site, Zr is bonded in a 7-coordinate geometry to two equivalent V and seven Ga atoms. Both Zr–V bond lengths are 3.02 Å. There are a spread of Zr–Ga bond distances ranging from 2.90–2.97 Å. There are two inequivalent V sites. In the first V site, V is bonded in a 6-coordinate geometry to six Ga atoms. There are a spread of V–Ga bond distances ranging from 2.59–2.79 Å. In the second V site, V is bonded in a 12-coordinate geometry to five Zr, two equivalent V, and five Ga atoms. There are one shorter (2.53 Å) and one longer (2.89 Å) V–V bond lengths. There are a spread of V–Ga bond distances ranging from 2.59–2.64 Å. There are seven inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to five Zr and four equivalent V atoms. In the second Ga site, Ga is bonded in a 9-coordinate geometry to five Zr and four V atoms. In the third Ga site, Ga is bonded in a 10-coordinate geometry to seven Zr and three Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.61–2.79 Å. In the fourth Ga site, Ga is bonded in a 9-coordinate geometry to five Zr and four V atoms. In the fifth Ga site, Ga is bonded in a 9-coordinate geometry to five Zr and four V atoms. In the sixth Ga site, Ga is bonded in a 9-coordinate geometry to four Zr, two equivalent V, and three Ga atoms. The Ga–Ga bond length is 2.65 Å. In the seventh Ga site, Ga is bonded in a 9-coordinate geometry to four Zr, four V, and one Ga atom.

36 MATERIALS SCIENCE↗