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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Tb2Si5Rh3 by Materials Project

Tb2Rh3Si5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Tb4+ is bonded in a 10-coordinate geometry to ten Si4- atoms. There are a spread of Tb–Si bond distances ranging from 2.99–3.34 Å. There are two inequivalent Rh4+ sites. In the first Rh4+ site, Rh4+ is bonded in a distorted hexagonal planar geometry to six Si4- atoms. There are a spread of Rh–Si bond distances ranging from 2.44–2.68 Å. In the second Rh4+ site, Rh4+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are a spread of Rh–Si bond distances ranging from 2.38–2.49 Å. There are four inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent Tb4+, three Rh4+, and two Si4- atoms. There are one shorter (2.52 Å) and one longer (2.53 Å) Si–Si bond lengths. In the second Si4- site, Si4- is bonded in a 4-coordinate geometry to four equivalent Tb4+ and four equivalent Rh4+ atoms. In the third Si4- site, Si4- is bonded in a 2-coordinate geometry to four equivalent Tb4+, three Rh4+, and two equivalent Si4- atoms. In the fourth Si4- site, Si4- is bonded in a 3-coordinate geometry to four equivalent Tb4+, three Rh4+, and two equivalent Si4- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb2Si3Rh by Materials Project

Tb2RhSi3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Tb4+ sites. In the first Tb4+ site, Tb4+ is bonded to twelve equivalent Si4- atoms to form TbSi12 cuboctahedra that share edges with twelve equivalent TbSi8 hexagonal bipyramids, faces with two equivalent TbSi12 cuboctahedra, and faces with six equivalent TbSi8 hexagonal bipyramids. All Tb–Si bond lengths are 3.09 Å. In the second Tb4+ site, Tb4+ is bonded to eight equivalent Si4- atoms to form TbSi8 hexagonal bipyramids that share corners with eight equivalent TbSi8 hexagonal bipyramids, edges with four equivalent TbSi12 cuboctahedra, edges with four equivalent TbSi8 hexagonal bipyramids, faces with two equivalent TbSi12 cuboctahedra, and faces with two equivalent TbSi8 hexagonal bipyramids. There are four shorter (3.04 Å) and four longer (3.14 Å) Tb–Si bond lengths. Rh4+ is bonded in a trigonal planar geometry to three equivalent Si4- atoms. All Rh–Si bond lengths are 2.37 Å. Si4- is bonded in a 1-coordinate geometry to six Tb4+, one Rh4+, and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.36 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TbSiRh by Materials Project

TbRhSi crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Tb is bonded in a 5-coordinate geometry to five equivalent Rh and six equivalent Si atoms. There are a spread of Tb–Rh bond distances ranging from 2.88–3.01 Å. There are a spread of Tb–Si bond distances ranging from 3.16–3.29 Å. Rh is bonded in a 9-coordinate geometry to five equivalent Tb and four equivalent Si atoms. All Rh–Si bond lengths are 2.58 Å. Si is bonded to six equivalent Tb, four equivalent Rh, and two equivalent Si atoms to form a mixture of distorted face, edge, and corner-sharing SiTb6Si2Rh4 cuboctahedra. Both Si–Si bond lengths are 2.59 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TbSi3Rh5 by Materials Project

TbRh5Si3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Tb is bonded in a 12-coordinate geometry to six Rh and six Si atoms. There are two shorter (3.07 Å) and four longer (3.13 Å) Tb–Rh bond lengths. There are a spread of Tb–Si bond distances ranging from 3.07–3.11 Å. There are five inequivalent Rh sites. In the first Rh site, Rh is bonded in a distorted trigonal non-coplanar geometry to three equivalent Si atoms. There are one shorter (2.34 Å) and two longer (2.50 Å) Rh–Si bond lengths. In the second Rh site, Rh is bonded in a 4-coordinate geometry to two equivalent Tb and four Si atoms. There are two shorter (2.40 Å) and two longer (2.48 Å) Rh–Si bond lengths. In the third Rh site, Rh is bonded in a 4-coordinate geometry to two equivalent Tb and four Si atoms. There are a spread of Rh–Si bond distances ranging from 2.41–2.50 Å. In the fourth Rh site, Rh is bonded in a 4-coordinate geometry to two equivalent Tb and four Si atoms. There are a spread of Rh–Si bond distances ranging from 2.42–2.51 Å. In the fifth Rh site, Rh is bonded in a 5-coordinate geometry to five Si atoms. There are one shorter (2.37 Å) and four longer (2.52 Å) Rh–Si bond lengths. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 10-coordinate geometry to two equivalent Tb and six Rh atoms. In the second Si site, Si is bonded in a 9-coordinate geometry to two equivalent Tb and seven Rh atoms. In the third Si site, Si is bonded in a 9-coordinate geometry to two equivalent Tb and seven Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb(SiRh)2 by Materials Project

TbRh2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Tb is bonded in a 8-coordinate geometry to eight equivalent Rh and eight equivalent Si atoms. All Tb–Rh bond lengths are 3.23 Å. All Tb–Si bond lengths are 3.13 Å. Rh is bonded to four equivalent Tb and four equivalent Si atoms to form a mixture of distorted edge, corner, and face-sharing RhTb4Si4 tetrahedra. All Rh–Si bond lengths are 2.41 Å. Si is bonded in a 9-coordinate geometry to four equivalent Tb, four equivalent Rh, and one Si atom. The Si–Si bond length is 2.44 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TbSi2Rh3 by Materials Project

TbRh3Si2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Tb is bonded in a 6-coordinate geometry to twelve equivalent Rh and six equivalent Si atoms. All Tb–Rh bond lengths are 3.32 Å. All Tb–Si bond lengths are 3.19 Å. Rh is bonded in a distorted square co-planar geometry to four equivalent Tb and four equivalent Si atoms. All Rh–Si bond lengths are 2.44 Å. Si is bonded in a 9-coordinate geometry to three equivalent Tb and six equivalent Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb2Si3Rh by Materials Project

Tb2RhSi3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Tb4+ sites. In the first Tb4+ site, Tb4+ is bonded to twelve equivalent Si4- atoms to form TbSi12 cuboctahedra that share edges with twelve equivalent TbSi8 hexagonal bipyramids, faces with two equivalent TbSi12 cuboctahedra, and faces with six equivalent TbSi8 hexagonal bipyramids. There are six shorter (3.08 Å) and six longer (3.09 Å) Tb–Si bond lengths. In the second Tb4+ site, Tb4+ is bonded to eight equivalent Si4- atoms to form TbSi8 hexagonal bipyramids that share corners with eight equivalent TbSi8 hexagonal bipyramids, edges with four equivalent TbSi12 cuboctahedra, edges with four equivalent TbSi8 hexagonal bipyramids, faces with two equivalent TbSi12 cuboctahedra, and faces with two equivalent TbSi8 hexagonal bipyramids. There are four shorter (3.08 Å) and four longer (3.11 Å) Tb–Si bond lengths. Rh4+ is bonded in a trigonal planar geometry to three equivalent Si4- atoms. All Rh–Si bond lengths are 2.37 Å. Si4- is bonded in a 1-coordinate geometry to six Tb4+, one Rh4+, and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.35 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TbSi3Rh by Materials Project

TbRhSi3 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Tb is bonded in a 8-coordinate geometry to four equivalent Rh and twelve Si atoms. All Tb–Rh bond lengths are 3.32 Å. There are a spread of Tb–Si bond distances ranging from 3.07–3.34 Å. Rh is bonded in a 5-coordinate geometry to four equivalent Tb and five Si atoms. There are one shorter (2.33 Å) and four longer (2.36 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 Tb, one Rh, and four equivalent Si atoms. All Si–Si bond lengths are 2.56 Å. In the second Si site, Si is bonded in a distorted bent 120 degrees geometry to four equivalent Tb, two equivalent Rh, and two equivalent Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TbSiRh by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗