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DOE OSTI2020

Materials Data on NdSi2Rh3 by Materials Project

NdRh3Si2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Nd is bonded in a 6-coordinate geometry to twelve equivalent Rh and six equivalent Si atoms. All Nd–Rh bond lengths are 3.35 Å. All Nd–Si bond lengths are 3.23 Å. Rh is bonded in a distorted square co-planar geometry to four equivalent Nd and four equivalent Si atoms. All Rh–Si bond lengths are 2.45 Å. Si is bonded in a 9-coordinate geometry to three equivalent Nd and six equivalent Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd(SiRh)2 by Materials Project

NdRh2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Nd2+ is bonded in a distorted body-centered cubic geometry to eight equivalent Si4- atoms. All Nd–Si bond lengths are 3.17 Å. Rh3+ is bonded to four equivalent Si4- atoms to form a mixture of edge and corner-sharing RhSi4 tetrahedra. All Rh–Si bond lengths are 2.42 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Nd2+, four equivalent Rh3+, and one Si4- atom. The Si–Si bond length is 2.54 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd2Si3Rh by Materials Project

Nd2RhSi3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded to twelve equivalent Si atoms to form NdSi12 cuboctahedra that share edges with twelve equivalent NdSi8Rh4 cuboctahedra and faces with eight NdSi12 cuboctahedra. There are six shorter (3.16 Å) and six longer (3.19 Å) Nd–Si bond lengths. In the second Nd site, Nd is bonded to four equivalent Rh and eight equivalent Si atoms to form a mixture of edge and face-sharing NdSi8Rh4 cuboctahedra. There are two shorter (3.10 Å) and two longer (3.25 Å) Nd–Rh bond lengths. There are four shorter (3.13 Å) and four longer (3.21 Å) Nd–Si bond lengths. Rh is bonded in a 3-coordinate geometry to six equivalent Nd and three equivalent Si atoms. All Rh–Si bond lengths are 2.40 Å. Si is bonded in a 1-coordinate geometry to six Nd, one Rh, and two equivalent Si atoms. Both Si–Si bond lengths are 2.39 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdSi2Rh by Materials Project

NdRhSi2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Nd is bonded in a 6-coordinate geometry to four equivalent Rh and ten Si atoms. All Nd–Rh bond lengths are 3.26 Å. There are a spread of Nd–Si bond distances ranging from 3.19–3.24 Å. Rh is bonded in a 5-coordinate geometry to four equivalent Nd and five Si atoms. There are a spread of Rh–Si bond distances ranging from 2.36–2.43 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a distorted single-bond geometry to six equivalent Nd, one Rh, and two equivalent Si atoms. Both Si–Si bond lengths are 2.48 Å. In the second Si site, Si is bonded in a 4-coordinate geometry to four equivalent Nd and four equivalent Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdSi2Rh3 by Materials Project

NdRh3Si2 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Nd is bonded in a 8-coordinate geometry to two equivalent Nd, twelve Rh, and six equivalent Si atoms. Both Nd–Nd bond lengths are 3.62 Å. There are a spread of Nd–Rh bond distances ranging from 3.13–3.58 Å. There are a spread of Nd–Si bond distances ranging from 3.21–3.34 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 12-coordinate geometry to four equivalent Nd and four equivalent Si atoms. All Rh–Si bond lengths are 2.48 Å. In the second Rh site, Rh is bonded in a 4-coordinate geometry to four equivalent Nd and four equivalent Si atoms. There are two shorter (2.43 Å) and two longer (2.45 Å) Rh–Si bond lengths. Si is bonded in a 10-coordinate geometry to three equivalent Nd and six Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdSi3Rh by Materials Project

NdRhSi3 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Nd is bonded in a 12-coordinate geometry to five equivalent Rh and twelve Si atoms. There are four shorter (3.37 Å) and one longer (3.41 Å) Nd–Rh bond lengths. There are a spread of Nd–Si bond distances ranging from 3.12–3.36 Å. Rh is bonded in a 5-coordinate geometry to five equivalent Nd and five Si atoms. There are four shorter (2.37 Å) and one longer (2.39 Å) Rh–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded in a distorted single-bond geometry to four equivalent Nd, one Rh, and four equivalent Si atoms. All Si–Si bond lengths are 2.60 Å. In the second Si site, Si is bonded in a distorted bent 120 degrees geometry to four equivalent Nd, two equivalent Rh, and two equivalent Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd2Si3Rh by Materials Project

Nd2RhSi3 crystallizes in the hexagonal P-62c space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded to twelve equivalent Si atoms to form NdSi12 cuboctahedra that share edges with twelve equivalent NdSi8Rh4 cuboctahedra and faces with eight NdSi12 cuboctahedra. There are six shorter (3.16 Å) and six longer (3.18 Å) Nd–Si bond lengths. In the second Nd site, Nd is bonded to four equivalent Rh and eight equivalent Si atoms to form a mixture of edge and face-sharing NdSi8Rh4 cuboctahedra. There are two shorter (3.17 Å) and two longer (3.19 Å) Nd–Rh bond lengths. There are four shorter (3.17 Å) and four longer (3.19 Å) Nd–Si bond lengths. Rh is bonded in a 3-coordinate geometry to six equivalent Nd and three equivalent Si atoms. All Rh–Si bond lengths are 2.40 Å. Si is bonded in a 1-coordinate geometry to six Nd, one Rh, and two equivalent Si atoms. Both Si–Si bond lengths are 2.39 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd2Si5Rh3 by Materials Project

Nd2Rh3Si5 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Nd is bonded in a 1-coordinate geometry to seven Rh and ten Si atoms. There are a spread of Nd–Rh bond distances ranging from 3.13–3.43 Å. There are a spread of Nd–Si bond distances ranging from 3.02–3.24 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 6-coordinate geometry to four equivalent Nd and six Si atoms. There are four shorter (2.46 Å) and two longer (2.65 Å) Rh–Si bond lengths. In the second Rh site, Rh is bonded in a 5-coordinate geometry to five equivalent Nd and five Si atoms. There are a spread of Rh–Si bond distances ranging from 2.40–2.45 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 2-coordinate geometry to four equivalent Nd, three Rh, and two equivalent Si atoms. Both Si–Si bond lengths are 2.54 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to four equivalent Nd, three Rh, and two equivalent Si atoms. In the third Si site, Si is bonded in a 4-coordinate geometry to four equivalent Nd and four equivalent Rh atoms.

36 MATERIALS SCIENCE↗