Materials Data on Dy2(GaNi)5 by Materials Project

Abstract

Dy2(NiGa)5 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are six inequivalent Dy sites. In the first Dy site, Dy is bonded in a 10-coordinate geometry to eight Ni and ten Ga atoms. There are a spread of Dy–Ni bond distances ranging from 3.03–3.11 Å. There are a spread of Dy–Ga bond distances ranging from 3.10–3.32 Å. In the second Dy site, Dy is bonded in a 11-coordinate geometry to seven Ni and eleven Ga atoms. There are a spread of Dy–Ni bond distances ranging from 3.03–3.10 Å. There are a spread of Dy–Ga bond distances ranging from 3.10–3.34 Å. In the third Dy site, Dy is bonded in a 11-coordinate geometry to eight Ni and ten Ga atoms. There are a spread of Dy–Ni bond distances ranging from 3.03–3.11 Å. There are a spread of Dy–Ga bond distances ranging from 3.08–3.29 Å. In the fourth Dy site, Dy is bonded in a 7-coordinate geometry to seven Ni and eleven Ga atoms. There are a spread of Dy–Ni bond distances ranging from 3.04–3.09 Å. There are a spread of Dy–Ga bond distances ranging from 3.11–3.33 Å. In the fifth Dy site, Dy is bonded in a distorted hexagonal planar geometry to eight Ni and ten Ga atoms. There are a spread of Dy–Ni bond distances ranging from 2.77–3.29 Å. There are a spread of Dy–Ga bond distances ranging from 3.21–3.37 Å. In the sixth Dy site, Dy is bonded in a 6-coordinate geometry to ten Ni and eight Ga atoms. There are a spread of Dy–Ni bond distances ranging from 2.79–3.33 Å. There are a spread of Dy–Ga bond distances ranging from 3.14–3.36 Å. There are fifteen inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to three Dy and six Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.45–2.51 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to three Dy and six Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.42–2.52 Å. In the third Ni site, Ni is bonded in a 9-coordinate geometry to three Dy, two equivalent Ni, and four Ga atoms. Both Ni–Ni bond lengths are 2.51 Å. There are a spread of Ni–Ga bond distances ranging from 2.41–2.46 Å. In the fourth Ni site, Ni is bonded in a 9-coordinate geometry to three Dy, two equivalent Ni, and four Ga atoms. Both Ni–Ni bond lengths are 2.51 Å. There are a spread of Ni–Ga bond distances ranging from 2.41–2.46 Å. In the fifth Ni site, Ni is bonded in a 9-coordinate geometry to three Dy, two equivalent Ni, and four Ga atoms. Both Ni–Ni bond lengths are 2.52 Å. There are a spread of Ni–Ga bond distances ranging from 2.40–2.48 Å. In the sixth Ni site, Ni is bonded in a 9-coordinate geometry to three Dy and six Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.45–2.50 Å. In the seventh Ni site, Ni is bonded in a 9-coordinate geometry to three Dy, two equivalent Ni, and four Ga atoms. Both Ni–Ni bond lengths are 2.51 Å. There are a spread of Ni–Ga bond distances ranging from 2.41–2.46 Å. In the eighth Ni site, Ni is bonded in a 9-coordinate geometry to three Dy and six Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.42–2.52 Å. In the ninth Ni site, Ni is bonded in a 9-coordinate geometry to three Dy, two equivalent Ni, and four Ga atoms. Both Ni–Ni bond lengths are 2.51 Å. There are a spread of Ni–Ga bond distances ranging from 2.41–2.50 Å. In the tenth Ni site, Ni is bonded in a 9-coordinate geometry to three Dy, two equivalent Ni, and four Ga atoms. Both Ni–Ni bond lengths are 2.51 Å. There are a spread of Ni–Ga bond distances ranging from 2.40–2.45 Å. In the eleventh Ni site, Ni is bonded in a 9-coordinate geometry to three Dy and six Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.43–2.50 Å. In the twelfth Ni site, Ni is bonded in a 9-coordinate geometry to three Dy and six Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.45–2.51 Å. In the thirteenth Ni site, Ni is bonded to four Dy, four Ni, and four Ga atoms to form distorted NiDy4Ga4Ni4 cuboctahedra that share corners with three equivalent NiDy4Ga4Ni4 cuboctahedra, corners with three GaDy4Ga4Ni4 cuboctahedra, faces with two equivalent GaDy4Ga4Ni4 cuboctahedra, and faces with three NiDy4Ga4Ni4 cuboctahedra. There are a spread of Ni–Ga bond distances ranging from 2.53–2.64 Å. In the fourteenth Ni site, Ni is bonded to four Dy, four Ni, and four Ga atoms to form distorted NiDy4Ga4Ni4 cuboctahedra that share a cornercorner with one NiDy4Ga4Ni4 cuboctahedra, corners with five GaDy4Ga4Ni4 cuboctahedra, faces with two equivalent NiDy4Ga4Ni4 cuboctahedra, and faces with five GaDy4Ga2Ni6 cuboctahedra. There are a spread of Ni–Ga bond distances ranging from 2.52–2.65 Å. In the fifteenth Ni site, Ni is bonded to four Dy, four Ni, and four Ga atoms to form distorted NiDy4Ga4Ni4 cuboctahedra that share corners with two equivalent GaDy4Ga2Ni6 cuboctahedra, corners with four NiDy4Ga4Ni4 cuboctahedra, and faces with three NiDy4Ga4Ni4 cuboctahedra. There are a spread of Ni–Ga bond distances ranging from 2.52–2.64 Å. There are fifteen inequivalent Ga sites. In the first Ga site, Ga is bonded in a 12-coordinate geometry to four Dy, six Ni, and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.87 Å. In the second Ga site, Ga is bonded to four Dy, six Ni, and two equivalent Ga atoms to form distorted GaDy4Ga2Ni6 cuboctahedra that share corners with two equivalent NiDy4Ga4Ni4 cuboctahedra, corners with four GaDy4Ga4Ni4 cuboctahedra, faces with two equivalent NiDy4Ga4Ni4 cuboctahedra, and faces with six GaDy4Ga2Ni6 cuboctahedra. Both Ga–Ga bond lengths are 2.77 Å. In the third Ga site, Ga is bonded in a 12-coordinate geometry to four Dy, six Ni, and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.85 Å. In the fourth Ga site, Ga is bonded to four Dy, four Ni, and four Ga atoms to form distorted GaDy4Ga4Ni4 cuboctahedra that share corners with two equivalent NiDy4Ga4Ni4 cuboctahedra, corners with six GaDy4Ga2Ni6 cuboctahedra, faces with two equivalent NiDy4Ga4Ni4 cuboctahedra, and faces with seven GaDy4Ga2Ni6 cuboctahedra. There are two shorter (2.74 Å) and two longer (2.83 Å) Ga–Ga bond lengths. In the fifth Ga site, Ga is bonded in a 12-coordinate geometry to four Dy, four Ni, and four Ga atoms. There are two shorter (2.72 Å) and two longer (2.87 Å) Ga–Ga bond lengths. In the sixth Ga site, Ga is bonded to four Dy, four Ni, and four Ga atoms to form distorted GaDy4Ga4Ni4 cuboctahedra that share corners with two equivalent NiDy4Ga4Ni4 cuboctahedra, corners with eight GaDy4Ga2Ni6 cuboctahedra, faces with two equivalent NiDy4Ga4Ni4 cuboctahedra, and faces with seven GaDy4Ga2Ni6 cuboctahedra. There are two shorter (2.73 Å) and two longer (2.83 Å) Ga–Ga bond lengths. In the seventh Ga site, Ga is bonded to four Dy, four Ni, and four Ga atoms to form distorted GaDy4Ga4Ni4 cuboctahedra that share corners with two equivalent GaDy4Ga4Ni4 cuboctahedra, corners with four NiDy4Ga4Ni4 cuboctahedra, a faceface with one NiDy4Ga4Ni4 cuboctahedra, and faces with eight GaDy4Ga2Ni6 cuboctahedra. There are one shorter (2.61 Å) and one longer (2.63 Å) Ga–Ga bond lengths. In the eighth Ga site, Ga is bonded in a 12-coordinate geometry to four Dy, four Ni, and four Ga atoms. Both Ga–Ga bond lengths are 2.62 Å. In the ninth Ga site, Ga is bonded in a 12-coordinate geometry to four Dy, four Ni, and four Ga atoms. There are one shorter (2.62 Å) and one longer (2.63 Å) Ga–Ga bond lengths. In the tenth Ga site, Ga is bonded in a 12-coordinate geometry to four Dy, five Ni, and three Ga atoms. In the eleventh Ga site, Ga is bonded in a 12-coordinate geometry to four Dy, four Ni, and four Ga atoms. In the twelfth Ga site, Ga is bonded in a 12-coordinate geometry to four Dy, five Ni, and three Ga atoms. In the thirteenth Ga site, Ga is bonded in a 12-coordinate geometry to four Dy, five Ni, and three Ga atoms. In the fourteenth Ga site, Ga is bonded in a 12-coordinate geometry to four Dy, six Ni, and two equivalent Ga atoms. In the fifteenth Ga site, Ga is bonded in a 12-coordinate geometry to four Dy, five Ni, and three Ga atoms.