Materials Data on Hf2ScGa3 by Materials Project

Abstract

ScHf2Ga3 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are four inequivalent Sc sites. In the first Sc site, Sc is bonded in a 7-coordinate geometry to seven Ga atoms. There are a spread of Sc–Ga bond distances ranging from 2.77–3.00 Å. In the second Sc site, Sc is bonded in a 7-coordinate geometry to seven Ga atoms. There are a spread of Sc–Ga bond distances ranging from 2.79–2.99 Å. In the third Sc site, Sc is bonded in a 7-coordinate geometry to seven Ga atoms. There are a spread of Sc–Ga bond distances ranging from 2.78–2.99 Å. In the fourth Sc site, Sc is bonded in a 7-coordinate geometry to seven Ga atoms. There are a spread of Sc–Ga bond distances ranging from 2.76–3.01 Å. There are eight 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 2.76–3.00 Å. In the second 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 2.76–2.99 Å. In the third 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 2.81–2.98 Å. In the fourth 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 2.81–2.97 Å. In the fifth 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 2.81–2.97 Å. In the sixth 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 2.81–2.99 Å. In the seventh 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 2.79–3.01 Å. In the eighth 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 2.79–3.01 Å. There are twelve inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to one Sc, six Hf, and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.58 Å. In the second Ga site, Ga is bonded in a 9-coordinate geometry to one Sc, six Hf, and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.56 Å. In the third Ga site, Ga is bonded in a 9-coordinate geometry to one Sc, six Hf, and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.56 Å. In the fourth Ga site, Ga is bonded in a 9-coordinate geometry to one Sc, six Hf, and two equivalent Ga atoms. In the fifth Ga site, Ga is bonded in a 9-coordinate geometry to seven Hf and two equivalent Ga atoms. In the sixth Ga site, Ga is bonded in a 9-coordinate geometry to seven Hf and two equivalent Ga atoms. In the seventh Ga site, Ga is bonded in a 9-coordinate geometry to six Sc, one Hf, and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.57 Å. In the eighth Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Sc, three Hf, and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.56 Å. In the ninth Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Sc, three Hf, and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.56 Å. In the tenth Ga site, Ga is bonded in a 9-coordinate geometry to six Sc, one Hf, and two equivalent Ga atoms. In the eleventh Ga site, Ga is bonded in a 9-coordinate geometry to two equivalent Sc, five Hf, and two equivalent Ga atoms. In the twelfth Ga site, Ga is bonded in a 9-coordinate geometry to two equivalent Sc, five Hf, and two equivalent Ga atoms.