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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Hf3(CrGa3)2 by Materials Project

Hf3(CrGa3)2 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 11-coordinate geometry to two equivalent Cr and nine Ga atoms. Both Hf–Cr bond lengths are 2.99 Å. There are a spread of Hf–Ga bond distances ranging from 2.81–3.02 Å. In the second Hf site, Hf is bonded in a 7-coordinate geometry to four equivalent Cr and seven Ga atoms. All Hf–Cr bond lengths are 3.05 Å. There are a spread of Hf–Ga bond distances ranging from 2.69–2.91 Å. Cr is bonded to four Hf, two equivalent Cr, and six Ga atoms to form a mixture of distorted face, edge, and corner-sharing CrHf4Cr2Ga6 cuboctahedra. Both Cr–Cr bond lengths are 2.66 Å. There are a spread of Cr–Ga bond distances ranging from 2.51–2.76 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 5-coordinate geometry to four Hf, two equivalent Cr, and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.62 Å. In the second Ga site, Ga is bonded in a 1-coordinate geometry to three Hf, four equivalent Cr, and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.83 Å. In the third Ga site, Ga is bonded in a 12-coordinate geometry to four Hf and four equivalent Cr atoms. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to five Hf and five Ga atoms. There are one shorter (2.55 Å) and one longer (2.77 Å) Ga–Ga bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HfCrGa2 by Materials Project

HfCrGa2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 12-coordinate geometry to four Cr and eight Ga atoms. There are a spread of Hf–Cr bond distances ranging from 3.03–3.16 Å. There are a spread of Hf–Ga bond distances ranging from 2.82–3.02 Å. In the second Hf site, Hf is bonded in a 7-coordinate geometry to six Cr and seven Ga atoms. There are a spread of Hf–Cr bond distances ranging from 3.12–3.28 Å. There are a spread of Hf–Ga bond distances ranging from 2.78–2.98 Å. There are two inequivalent Cr sites. In the first Cr site, Cr is bonded in a 12-coordinate geometry to five Hf, one Cr, and six Ga atoms. The Cr–Cr bond length is 2.53 Å. There are a spread of Cr–Ga bond distances ranging from 2.46–2.68 Å. In the second Cr site, Cr is bonded to four Hf, two equivalent Cr, and six Ga atoms to form distorted face-sharing CrHf4Cr2Ga6 cuboctahedra. There are a spread of Cr–Ga bond distances ranging from 2.50–2.67 Å. There are five inequivalent Ga sites. In the first Ga site, Ga is bonded in a 11-coordinate geometry to five Hf, two equivalent Cr, and four Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.58–2.95 Å. In the second Ga site, Ga is bonded in a 11-coordinate geometry to five Hf, two equivalent Cr, and four Ga atoms. There are one shorter (2.84 Å) and two longer (2.98 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 7-coordinate geometry to three Hf, four Cr, and one Ga atom. In the fourth Ga site, Ga is bonded in a 8-coordinate geometry to four Hf, four Cr, and one Ga atom. In the fifth Ga site, Ga is bonded in a 6-coordinate geometry to three Hf, three Cr, and two Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf3(CrGa2)2 by Materials Project

Hf3(CrGa2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are six inequivalent Hf sites. In the first Hf site, Hf is bonded in a 7-coordinate geometry to seven Ga atoms. There are a spread of Hf–Ga bond distances ranging from 2.71–3.02 Å. In the second Hf site, Hf is bonded in a 10-coordinate geometry to two equivalent Cr and eight Ga atoms. Both Hf–Cr bond lengths are 2.94 Å. There are a spread of Hf–Ga bond distances ranging from 2.92–3.12 Å. In the third Hf site, Hf is bonded in a 8-coordinate geometry to two equivalent Cr and eight Ga atoms. Both Hf–Cr bond lengths are 2.80 Å. There are a spread of Hf–Ga bond distances ranging from 2.76–3.25 Å. In the fourth Hf site, Hf is bonded in a 7-coordinate geometry to two equivalent Cr and seven Ga atoms. Both Hf–Cr bond lengths are 2.94 Å. There are a spread of Hf–Ga bond distances ranging from 2.73–2.93 Å. In the fifth Hf site, Hf is bonded in a 7-coordinate geometry to two equivalent Cr and seven Ga atoms. Both Hf–Cr bond lengths are 2.95 Å. There are a spread of Hf–Ga bond distances ranging from 2.83–2.94 Å. In the sixth Hf site, Hf is bonded in a 7-coordinate geometry to two equivalent Cr and seven Ga atoms. Both Hf–Cr bond lengths are 2.99 Å. There are a spread of Hf–Ga bond distances ranging from 2.74–2.88 Å. There are two inequivalent Cr sites. In the first Cr site, Cr is bonded in a 12-coordinate geometry to five Hf, two equivalent Cr, and five Ga atoms. There are one shorter (2.38 Å) and one longer (2.88 Å) Cr–Cr bond lengths. There are a spread of Cr–Ga bond distances ranging from 2.55–2.60 Å. In the second Cr site, Cr is bonded in a 7-coordinate geometry to one Cr and six Ga atoms. The Cr–Cr bond length is 2.47 Å. There are a spread of Cr–Ga bond distances ranging from 2.54–2.71 Å. There are seven inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to seven Hf and three Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.57–2.69 Å. In the second Ga site, Ga is bonded in a 11-coordinate geometry to six Hf, two equivalent Cr, and three Ga atoms. The Ga–Ga bond length is 2.62 Å. In the third Ga site, Ga is bonded in a 9-coordinate geometry to five Hf and four equivalent Cr atoms. In the fourth Ga site, Ga is bonded in a 9-coordinate geometry to five Hf and four Cr atoms. In the fifth Ga site, Ga is bonded in a 9-coordinate geometry to four Hf, four Cr, and one Ga atom. In the sixth Ga site, Ga is bonded in a 9-coordinate geometry to five Hf and four Cr atoms. In the seventh Ga site, Ga is bonded in a 9-coordinate geometry to five Hf and four Cr atoms.

36 MATERIALS SCIENCE↗