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DOE OSTI2020

Materials Data on HoMnGa by Materials Project

HoMnGa crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Ho is bonded in a 11-coordinate geometry to five Mn and six equivalent Ga atoms. There are four shorter (2.92 Å) and one longer (2.96 Å) Ho–Mn bond lengths. There are two shorter (3.05 Å) and four longer (3.20 Å) Ho–Ga bond lengths. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a 9-coordinate geometry to six equivalent Ho and three equivalent Ga atoms. All Mn–Ga bond lengths are 2.72 Å. In the second Mn site, Mn is bonded in a 9-coordinate geometry to three equivalent Ho and six equivalent Ga atoms. All Mn–Ga bond lengths are 2.74 Å. Ga is bonded in a 10-coordinate geometry to six equivalent Ho and four Mn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho(MnGa)6 by Materials Project

Ho(MnGa)6 crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. Ho is bonded in a 12-coordinate geometry to eight Mn and twelve Ga atoms. There are four shorter (3.17 Å) and four longer (3.36 Å) Ho–Mn bond lengths. There are eight shorter (3.23 Å) and four longer (3.41 Å) Ho–Ga bond lengths. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a 12-coordinate geometry to two equivalent Ho, six Mn, and four equivalent Ga atoms. There are two shorter (2.41 Å) and four longer (2.69 Å) Mn–Mn bond lengths. All Mn–Ga bond lengths are 2.47 Å. In the second Mn site, Mn is bonded in a 10-coordinate geometry to one Ho, seven Mn, and six Ga atoms. There are a spread of Mn–Mn bond distances ranging from 2.61–3.08 Å. There are a spread of Mn–Ga bond distances ranging from 2.57–2.76 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to two equivalent Ho, four equivalent Mn, and six Ga atoms to form a mixture of distorted face and corner-sharing GaHo2Mn4Ga6 cuboctahedra. There are two shorter (2.41 Å) and four longer (2.62 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 12-coordinate geometry to two equivalent Ho, six Mn, and two equivalent Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HoMnGa by Materials Project

HoMnGa crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. there are three inequivalent Ho sites. In the first Ho site, Ho is bonded in a 11-coordinate geometry to six Mn and five Ga atoms. There are a spread of Ho–Mn bond distances ranging from 2.93–3.25 Å. There are a spread of Ho–Ga bond distances ranging from 2.92–3.26 Å. In the second Ho site, Ho is bonded in a 11-coordinate geometry to six Mn and five Ga atoms. There are a spread of Ho–Mn bond distances ranging from 2.90–3.12 Å. There are a spread of Ho–Ga bond distances ranging from 3.03–3.33 Å. In the third Ho site, Ho is bonded in a 11-coordinate geometry to six Mn and five Ga atoms. There are a spread of Ho–Mn bond distances ranging from 2.92–3.22 Å. There are a spread of Ho–Ga bond distances ranging from 2.94–3.20 Å. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a 9-coordinate geometry to six Ho, one Mn, and two equivalent Ga atoms. The Mn–Mn bond length is 2.77 Å. There are one shorter (2.71 Å) and one longer (2.72 Å) Mn–Ga bond lengths. In the second Mn site, Mn is bonded to six Ho, two equivalent Mn, and four Ga atoms to form distorted face-sharing MnHo6Mn2Ga4 cuboctahedra. There are two shorter (2.60 Å) and two longer (3.05 Å) Mn–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to three Ho, two equivalent Mn, and four equivalent Ga atoms. There are two shorter (2.70 Å) and two longer (2.71 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 11-coordinate geometry to six Ho, three Mn, and two equivalent Ga atoms.

36 MATERIALS SCIENCE↗