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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ho2(Ga3Co)3 by Materials Project

Ho2(CoGa3)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ho is bonded in a 11-coordinate geometry to eleven Ga atoms. There are a spread of Ho–Ga bond distances ranging from 2.97–3.03 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to eight Ga atoms. There are a spread of Co–Ga bond distances ranging from 2.50–2.56 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to eight Ga atoms. There are four shorter (2.52 Å) and four longer (2.55 Å) Co–Ga bond lengths. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Ho, three Co, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.73–2.81 Å. In the second Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Ho, three Co, and five Ga atoms. There are one shorter (2.69 Å) and two longer (2.80 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Ho, two equivalent Co, and six Ga atoms. Both Ga–Ga bond lengths are 2.74 Å. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Ho, two equivalent Co, and six Ga atoms. The Ga–Ga bond length is 2.72 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho6(Ga3Co)7 by Materials Project

Ho6(CoGa3)7 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded in a 6-coordinate geometry to six Co and twelve Ga atoms. There are four shorter (3.23 Å) and two longer (3.36 Å) Ho–Co bond lengths. There are a spread of Ho–Ga bond distances ranging from 3.08–3.27 Å. In the second Ho site, Ho is bonded in a 12-coordinate geometry to one Co and eleven Ga atoms. The Ho–Co bond length is 3.00 Å. There are a spread of Ho–Ga bond distances ranging from 2.90–3.21 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded to four equivalent Ho and eight equivalent Ga atoms to form face-sharing CoHo4Ga8 cuboctahedra. All Co–Ga bond lengths are 2.81 Å. In the second Co site, Co is bonded in a 7-coordinate geometry to two equivalent Ho and seven Ga atoms. There are a spread of Co–Ga bond distances ranging from 2.39–2.47 Å. In the third Co site, Co is bonded in a 7-coordinate geometry to two equivalent Ho and seven Ga atoms. There are a spread of Co–Ga bond distances ranging from 2.41–2.55 Å. There are seven inequivalent Ga sites. In the first Ga site, Ga is bonded in a 4-coordinate geometry to three Ho, two equivalent Co, and three Ga atoms. There are two shorter (2.81 Å) and one longer (2.97 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded to four equivalent Ho, four equivalent Co, and four equivalent Ga atoms to form face-sharing GaHo4Ga4Co4 cuboctahedra. All Ga–Ga bond lengths are 2.73 Å. In the third Ga site, Ga is bonded in a distorted pentagonal planar geometry to two equivalent Ho and three Co atoms. In the fourth Ga site, Ga is bonded in a 4-coordinate geometry to three Ho, two equivalent Co, and four Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.62–2.95 Å. In the fifth Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Ho, four equivalent Co, and four Ga atoms. In the sixth Ga site, Ga is bonded in a 10-coordinate geometry to four Ho, two Co, and four Ga atoms. In the seventh Ga site, Ga is bonded in a 10-coordinate geometry to four equivalent Ho, two equivalent Co, and four Ga atoms. Both Ga–Ga bond lengths are 2.69 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho2Ga8Co by Materials Project

Ho2CoGa8 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ho is bonded to twelve Ga atoms to form HoGa12 cuboctahedra that share corners with eight equivalent HoGa12 cuboctahedra, edges with twelve GaHo4Ga8 cuboctahedra, faces with five equivalent HoGa12 cuboctahedra, and faces with eight GaHo4Ga8 cuboctahedra. There are a spread of Ho–Ga bond distances ranging from 2.98–3.02 Å. Co is bonded in a body-centered cubic geometry to eight Ga atoms. All Co–Ga bond lengths are 2.48 Å. There are five inequivalent Ga sites. In the first Ga site, Ga is bonded to four equivalent Ho and eight Ga atoms to form distorted GaHo4Ga8 cuboctahedra that share corners with four equivalent GaHo4Ga8 cuboctahedra, edges with eight equivalent HoGa12 cuboctahedra, edges with eight equivalent GaHo4Ga8 cuboctahedra, faces with four equivalent HoGa12 cuboctahedra, and faces with twelve GaHo4Ga8 cuboctahedra. There are four shorter (2.99 Å) and four longer (3.04 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Ho, two equivalent Co, and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.59–2.99 Å. In the third Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Ho, two equivalent Co, and seven Ga atoms. There are one shorter (2.59 Å) and two longer (2.97 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded to four equivalent Ho and eight Ga atoms to form distorted GaHo4Ga8 cuboctahedra that share corners with eight equivalent GaHo4Ga8 cuboctahedra, edges with four equivalent HoGa12 cuboctahedra, edges with eight equivalent GaHo4Ga8 cuboctahedra, faces with four equivalent HoGa12 cuboctahedra, and faces with nine GaHo4Ga8 cuboctahedra. Both Ga–Ga bond lengths are 2.97 Å. In the fifth Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Ho, two equivalent Co, and seven Ga atoms. Both Ga–Ho bond lengths are 2.98 Å. All Ga–Ga bond lengths are 2.99 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HoGa5Co by Materials Project

HoCoGa5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ho is bonded to twelve Ga atoms to form HoGa12 cuboctahedra that share corners with four equivalent HoGa12 cuboctahedra, faces with four equivalent HoGa12 cuboctahedra, and faces with four equivalent GaHo4Ga8 cuboctahedra. All Ho–Ga bond lengths are 2.99 Å. Co is bonded in a body-centered cubic geometry to eight equivalent Ga atoms. All Co–Ga bond lengths are 2.47 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to four equivalent Ho and eight equivalent Ga atoms to form distorted GaHo4Ga8 cuboctahedra that share corners with four equivalent GaHo4Ga8 cuboctahedra, faces with four equivalent HoGa12 cuboctahedra, and faces with four equivalent GaHo4Ga8 cuboctahedra. All Ga–Ga bond lengths are 2.99 Å. In the second Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Ho, two equivalent Co, and seven Ga atoms. There are one shorter (2.58 Å) and four longer (2.99 Å) Ga–Ga bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho4Ga16Co3 by Materials Project

Ho4Co3Ga16 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ho is bonded to twelve Ga atoms to form HoGa12 cuboctahedra that share corners with eight equivalent HoGa12 cuboctahedra, edges with two equivalent GaHo4Ga8 cuboctahedra, faces with two equivalent GaHo4Ga8 cuboctahedra, faces with five equivalent HoGa12 cuboctahedra, and faces with two equivalent CoGa6 octahedra. There are a spread of Ho–Ga bond distances ranging from 2.99–3.03 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a body-centered cubic geometry to eight Ga atoms. All Co–Ga bond lengths are 2.49 Å. In the second Co site, Co is bonded to six Ga atoms to form CoGa6 octahedra that share corners with eight equivalent GaHo4Ga8 cuboctahedra and faces with eight equivalent HoGa12 cuboctahedra. There are four shorter (2.39 Å) and two longer (2.42 Å) Co–Ga bond lengths. There are seven inequivalent Ga sites. In the first Ga site, Ga is bonded in a 5-coordinate geometry to four equivalent Ho, one Co, and four Ga atoms. All Ga–Ga bond lengths are 2.81 Å. In the second Ga site, Ga is bonded to four equivalent Ho and eight Ga atoms to form distorted GaHo4Ga8 cuboctahedra that share corners with four equivalent GaHo4Ga8 cuboctahedra, corners with four equivalent CoGa6 octahedra, edges with four equivalent HoGa12 cuboctahedra, a faceface with one GaHo4Ga8 cuboctahedra, and faces with four equivalent HoGa12 cuboctahedra. The corner-sharing octahedral tilt angles are 49°. There are four shorter (2.87 Å) and four longer (2.96 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 1-coordinate geometry to four equivalent Ho, one Co, and four Ga atoms. Both Ga–Ga bond lengths are 2.64 Å. In the fourth Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Ho, two equivalent Co, and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.58–3.01 Å. In the fifth Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Ho, two equivalent Co, and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.58–3.01 Å. In the sixth Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Ho, two equivalent Co, and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.58–3.01 Å. In the seventh Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Ho, two equivalent Co, and seven Ga atoms. Both Ga–Ho bond lengths are 2.99 Å. There are one shorter (2.81 Å) and one longer (2.96 Å) Ga–Ga bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho8Ga3Co by Materials Project

Ho8CoGa3 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are four inequivalent Ho sites. In the first Ho site, Ho is bonded to one Co and four equivalent Ga atoms to form distorted HoGa4Co trigonal pyramids that share corners with two equivalent HoGa6 octahedra, corners with three equivalent HoGa3Co tetrahedra, corners with six equivalent HoGa4Co trigonal pyramids, an edgeedge with one HoGa3Co tetrahedra, edges with four equivalent HoGa4Co trigonal pyramids, and faces with two equivalent HoGa6 octahedra. The corner-sharing octahedra tilt angles range from 54–58°. The Ho–Co bond length is 2.81 Å. There are a spread of Ho–Ga bond distances ranging from 2.93–3.74 Å. In the second Ho site, Ho is bonded to one Co and three equivalent Ga atoms to form distorted HoGa3Co tetrahedra that share corners with six equivalent HoGa6 octahedra, corners with nine equivalent HoGa4Co trigonal pyramids, and edges with three equivalent HoGa4Co trigonal pyramids. The corner-sharing octahedra tilt angles range from 16–47°. The Ho–Co bond length is 2.64 Å. All Ho–Ga bond lengths are 3.07 Å. In the third Ho site, Ho is bonded in a 3-coordinate geometry to one Co and four equivalent Ga atoms. The Ho–Co bond length is 2.77 Å. There are two shorter (3.15 Å) and two longer (3.69 Å) Ho–Ga bond lengths. In the fourth Ho site, Ho is bonded to six equivalent Ga atoms to form distorted HoGa6 octahedra that share corners with six equivalent HoGa3Co tetrahedra, corners with six equivalent HoGa4Co trigonal pyramids, faces with two equivalent HoGa6 octahedra, and faces with six equivalent HoGa4Co trigonal pyramids. There are three shorter (3.25 Å) and three longer (3.36 Å) Ho–Ga bond lengths. Co is bonded in a 7-coordinate geometry to seven Ho atoms. Ga is bonded in a 11-coordinate geometry to eleven Ho atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HoGaCo by Materials Project

HoCoGa crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ho is bonded in a 10-coordinate geometry to four equivalent Co and six equivalent Ga atoms. There are a spread of Ho–Co bond distances ranging from 2.81–2.92 Å. There are a spread of Ho–Ga bond distances ranging from 3.00–3.07 Å. Co is bonded in a 8-coordinate geometry to four equivalent Ho and four equivalent Ga atoms. There are one shorter (2.48 Å) and three longer (2.50 Å) Co–Ga bond lengths. Ga is bonded in a 10-coordinate geometry to six equivalent Ho and four equivalent Co atoms.

36 MATERIALS SCIENCE↗