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DOE OSTI2020

Materials Data on NbRh3 by Materials Project

Rh3Nb is Uranium Silicide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Nb sites. In the first Nb site, Nb is bonded to twelve Rh atoms to form NbRh12 cuboctahedra that share corners with twelve NbRh12 cuboctahedra, edges with eighteen equivalent RhNb4Rh8 cuboctahedra, faces with six equivalent NbRh12 cuboctahedra, and faces with six equivalent RhNb4Rh8 cuboctahedra. All Nb–Rh bond lengths are 2.77 Å. In the second Nb site, Nb is bonded to twelve Rh atoms to form NbRh12 cuboctahedra that share corners with six equivalent RhNb4Rh8 cuboctahedra, corners with nine NbRh12 cuboctahedra, edges with twelve equivalent RhNb4Rh8 cuboctahedra, faces with seven NbRh12 cuboctahedra, and faces with nine equivalent RhNb4Rh8 cuboctahedra. There are a spread of Nb–Rh bond distances ranging from 2.72–2.82 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded to four Nb and eight Rh atoms to form distorted RhNb4Rh8 cuboctahedra that share corners with two equivalent NbRh12 cuboctahedra, corners with ten equivalent RhNb4Rh8 cuboctahedra, edges with seven NbRh12 cuboctahedra, edges with eight equivalent RhNb4Rh8 cuboctahedra, faces with four NbRh12 cuboctahedra, and faces with ten equivalent RhNb4Rh8 cuboctahedra. There are a spread of Rh–Rh bond distances ranging from 2.74–2.78 Å. In the second Rh site, Rh is bonded in a distorted see-saw-like geometry to four Nb and four equivalent Rh atoms.

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DOE OSTI2020

Materials Data on U2(Al3Rh)3 by Materials Project

U2(RhAl3)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. U is bonded in a 11-coordinate geometry to six Rh and eleven Al atoms. There are a spread of U–Rh bond distances ranging from 3.43–3.47 Å. There are a spread of U–Al bond distances ranging from 3.05–3.18 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 8-coordinate geometry to four equivalent U and eight Al atoms. There are a spread of Rh–Al bond distances ranging from 2.56–2.65 Å. In the second Rh site, Rh is bonded in a 8-coordinate geometry to four equivalent U and eight Al atoms. There are a spread of Rh–Al bond distances ranging from 2.55–2.63 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to two equivalent U and two equivalent Rh atoms. In the second Al site, Al is bonded in a 3-coordinate geometry to three equivalent U and three Rh atoms. In the third Al site, Al is bonded in a 3-coordinate geometry to two equivalent U and three Rh atoms. In the fourth Al site, Al is bonded in a 2-coordinate geometry to two equivalent U and two equivalent Rh atoms.

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DOE OSTI2020

Materials Data on Dy2Si5Rh3 by Materials Project

Dy2Rh3Si5 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Dy is bonded in a 1-coordinate geometry to seven Rh and ten Si atoms. There are a spread of Dy–Rh bond distances ranging from 3.09–3.39 Å. There are a spread of Dy–Si bond distances ranging from 2.97–3.20 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 6-coordinate geometry to four equivalent Dy and six Si atoms. There are four shorter (2.45 Å) and two longer (2.58 Å) Rh–Si bond lengths. In the second Rh site, Rh is bonded in a 5-coordinate geometry to five equivalent Dy and five Si atoms. There are a spread of Rh–Si bond distances ranging from 2.34–2.43 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to four equivalent Dy, three Rh, and two equivalent Si atoms. Both Si–Si bond lengths are 2.52 Å. In the second Si site, Si is bonded in a 3-coordinate geometry to four equivalent Dy, three Rh, and two equivalent Si atoms. In the third Si site, Si is bonded in a 4-coordinate geometry to four equivalent Dy and four equivalent Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2Ge5Rh3 by Materials Project

La2Rh3Ge5 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. La is bonded in a 1-coordinate geometry to seven Rh and ten Ge atoms. There are a spread of La–Rh bond distances ranging from 3.24–3.58 Å. There are a spread of La–Ge bond distances ranging from 3.08–3.36 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 5-coordinate geometry to five equivalent La and five Ge atoms. There are a spread of Rh–Ge bond distances ranging from 2.46–2.55 Å. In the second Rh site, Rh is bonded in a 6-coordinate geometry to four equivalent La and six Ge atoms. There are four shorter (2.54 Å) and two longer (2.76 Å) Rh–Ge bond lengths. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to four equivalent La and four equivalent Rh atoms. In the second Ge site, Ge is bonded in a 2-coordinate geometry to four equivalent La, three Rh, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.70 Å. In the third Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent La, three Rh, and two equivalent Ge atoms.

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DOE OSTI2020

Materials Data on YSiRh2 by Materials Project

YRh2Si crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 9-coordinate geometry to one Y and nine equivalent Rh atoms. The Y–Y bond length is 3.23 Å. There are three shorter (3.01 Å) and six longer (3.12 Å) Y–Rh bond lengths. In the second Y site, Y is bonded in a 6-coordinate geometry to two equivalent Y, twelve equivalent Rh, and six Si atoms. All Y–Rh bond lengths are 3.32 Å. All Y–Si bond lengths are 3.21 Å. Rh is bonded in a 12-coordinate geometry to five Y, four equivalent Rh, and three Si atoms. All Rh–Rh bond lengths are 2.78 Å. There are two shorter (2.42 Å) and one longer (2.55 Å) Rh–Si bond lengths. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to three equivalent Y and six equivalent Rh atoms. In the second Si site, Si is bonded in a distorted cuboctahedral geometry to six equivalent Rh atoms. In the third Si site, Si is bonded in a 9-coordinate geometry to three equivalent Y and six equivalent Rh atoms.

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DOE OSTI2020

Materials Data on La2Sn5Rh3 by Materials Project

La2Rh3Sn5 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. La is bonded in a 2-coordinate geometry to one Rh and eight Sn atoms. The La–Rh bond length is 3.35 Å. There are a spread of La–Sn bond distances ranging from 3.23–3.58 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 6-coordinate geometry to six Sn atoms. There are four shorter (2.70 Å) and two longer (2.89 Å) Rh–Sn bond lengths. In the second Rh site, Rh is bonded in a 5-coordinate geometry to one La and five Sn atoms. There are a spread of Rh–Sn bond distances ranging from 2.60–2.71 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 4-coordinate geometry to four equivalent La, three Rh, and two equivalent Sn atoms. Both Sn–Sn bond lengths are 3.01 Å. In the second Sn site, Sn is bonded in a 4-coordinate geometry to four equivalent Rh atoms. In the third Sn site, Sn is bonded in a 2-coordinate geometry to four equivalent La, three Rh, and four Sn atoms. Both Sn–Sn bond lengths are 3.24 Å.

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Materials Data on Sc3B2Rh5 by Materials Project

Sc3Rh5B2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are two inequivalent Sc sites. In the first Sc site, Sc is bonded in a 11-coordinate geometry to ten Rh and three equivalent B atoms. There are a spread of Sc–Rh bond distances ranging from 2.82–2.98 Å. There are one shorter (2.73 Å) and two longer (2.87 Å) Sc–B bond lengths. In the second Sc site, Sc is bonded in a body-centered cubic geometry to eight equivalent Rh atoms. All Sc–Rh bond lengths are 2.72 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 8-coordinate geometry to six Sc and two equivalent B atoms. Both Rh–B bond lengths are 2.20 Å. In the second Rh site, Rh is bonded in a 8-coordinate geometry to four equivalent Sc and four equivalent B atoms. All Rh–B bond lengths are 2.27 Å. B is bonded in a 9-coordinate geometry to three equivalent Sc and six Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc2CrB2Rh5 by Materials Project

Sc2CrRh5B2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Sc is bonded in a 11-coordinate geometry to ten Rh and three equivalent B atoms. There are a spread of Sc–Rh bond distances ranging from 2.80–2.95 Å. There are one shorter (2.67 Å) and two longer (2.85 Å) Sc–B bond lengths. Cr is bonded in a body-centered cubic geometry to eight equivalent Rh atoms. All Cr–Rh bond lengths are 2.65 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 8-coordinate geometry to four equivalent Sc, two equivalent Cr, and two equivalent B atoms. Both Rh–B bond lengths are 2.20 Å. In the second Rh site, Rh is bonded in a distorted body-centered cubic geometry to four equivalent Sc and four equivalent B atoms. All Rh–B bond lengths are 2.24 Å. B is bonded in a 9-coordinate geometry to three equivalent Sc and six Rh atoms.

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DOE OSTI2020

Materials Data on Sc2MnB2Rh5 by Materials Project

Sc2MnRh5B2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Sc is bonded in a 11-coordinate geometry to ten Rh and three equivalent B atoms. There are a spread of Sc–Rh bond distances ranging from 2.80–2.95 Å. There are one shorter (2.65 Å) and two longer (2.87 Å) Sc–B bond lengths. Mn is bonded in a body-centered cubic geometry to eight equivalent Rh atoms. All Mn–Rh bond lengths are 2.65 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 8-coordinate geometry to four equivalent Sc, two equivalent Mn, and two equivalent B atoms. Both Rh–B bond lengths are 2.19 Å. In the second Rh site, Rh is bonded in a distorted body-centered cubic geometry to four equivalent Sc and four equivalent B atoms. All Rh–B bond lengths are 2.26 Å. B is bonded in a 9-coordinate geometry to three equivalent Sc and six Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc2FeB2Rh5 by Materials Project

Sc2FeRh5B2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Sc is bonded in a 11-coordinate geometry to ten Rh and three equivalent B atoms. There are a spread of Sc–Rh bond distances ranging from 2.78–2.94 Å. There are one shorter (2.64 Å) and two longer (2.83 Å) Sc–B bond lengths. Fe is bonded in a body-centered cubic geometry to eight equivalent Rh atoms. All Fe–Rh bond lengths are 2.62 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 8-coordinate geometry to four equivalent Sc, two equivalent Fe, and two equivalent B atoms. Both Rh–B bond lengths are 2.20 Å. In the second Rh site, Rh is bonded in a distorted body-centered cubic geometry to four equivalent Sc and four equivalent B atoms. All Rh–B bond lengths are 2.25 Å. B is bonded in a 9-coordinate geometry to three equivalent Sc and six Rh atoms.

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DOE OSTI2020

Materials Data on Sc2GaB2Rh5 by Materials Project

Sc2Rh5GaB2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Sc is bonded in a 11-coordinate geometry to ten Rh and three equivalent B atoms. There are a spread of Sc–Rh bond distances ranging from 2.78–2.95 Å. There are one shorter (2.65 Å) and two longer (2.84 Å) Sc–B bond lengths. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 8-coordinate geometry to four equivalent Sc, two equivalent Ga, and two equivalent B atoms. Both Rh–Ga bond lengths are 2.63 Å. Both Rh–B bond lengths are 2.20 Å. In the second Rh site, Rh is bonded in a distorted body-centered cubic geometry to four equivalent Sc and four equivalent B atoms. All Rh–B bond lengths are 2.26 Å. Ga is bonded in a body-centered cubic geometry to eight equivalent Rh atoms. B is bonded in a 9-coordinate geometry to three equivalent Sc and six Rh atoms.

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DOE OSTI2020

Materials Data on La3Si2Rh3 by Materials Project

La3Rh3Si2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 4-coordinate geometry to six Rh and three equivalent Si atoms. There are a spread of La–Rh bond distances ranging from 3.02–3.39 Å. There are a spread of La–Si bond distances ranging from 3.17–3.23 Å. In the second La site, La is bonded in a 2-coordinate geometry to five Rh and four equivalent Si atoms. There are a spread of La–Rh bond distances ranging from 2.91–3.50 Å. There are two shorter (3.20 Å) and two longer (3.27 Å) La–Si bond lengths. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 3-coordinate geometry to five La and three equivalent Si atoms. There are a spread of Rh–Si bond distances ranging from 2.42–2.46 Å. In the second Rh site, Rh is bonded in a 9-coordinate geometry to seven La and two equivalent Si atoms. Both Rh–Si bond lengths are 2.65 Å. Si is bonded in a 4-coordinate geometry to five La and four Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on B4Rh5 by Materials Project

Rh5B4 crystallizes in the hexagonal P6_3/mmc space group. The structure is two-dimensional and consists of two Rh5B4 sheets oriented in the (0, 0, 1) direction. there are three inequivalent Rh sites. In the first Rh site, Rh is bonded in a 6-coordinate geometry to six B atoms. There are three shorter (2.17 Å) and three longer (2.31 Å) Rh–B bond lengths. In the second Rh site, Rh is bonded in a distorted trigonal non-coplanar geometry to three equivalent B atoms. All Rh–B bond lengths are 2.08 Å. In the third Rh site, Rh is bonded in a 6-coordinate geometry to six equivalent B atoms. All Rh–B bond lengths are 2.22 Å. There are two inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to six Rh and one B atom. The B–B bond length is 2.27 Å. In the second B site, B is bonded in a 6-coordinate geometry to six Rh and two B atoms. The B–B bond length is 2.21 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce3Si2Rh3 by Materials Project

Ce3Rh3Si2 is gamma CuTi-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 9-coordinate geometry to five Rh and four equivalent Si atoms. There are a spread of Ce–Rh bond distances ranging from 2.86–3.25 Å. There are two shorter (3.06 Å) and two longer (3.14 Å) Ce–Si bond lengths. In the second Ce site, Ce is bonded in a 5-coordinate geometry to six Rh and three equivalent Si atoms. There are a spread of Ce–Rh bond distances ranging from 2.96–3.30 Å. There are a spread of Ce–Si bond distances ranging from 3.06–3.14 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 12-coordinate geometry to five Ce and three equivalent Si atoms. There are a spread of Rh–Si bond distances ranging from 2.40–2.47 Å. In the second Rh site, Rh is bonded in a 9-coordinate geometry to seven Ce and two equivalent Si atoms. Both Rh–Si bond lengths are 2.60 Å. Si is bonded in a 9-coordinate geometry to five Ce and four Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ge3Rh5 by Materials Project

Ge3Rh5 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are three inequivalent Rh sites. In the first Rh site, Rh is bonded in a 3-coordinate geometry to five Ge atoms. There are a spread of Rh–Ge bond distances ranging from 2.43–2.83 Å. In the second Rh site, Rh is bonded in a 4-coordinate geometry to six Ge atoms. There are a spread of Rh–Ge bond distances ranging from 2.45–3.13 Å. In the third Rh site, Rh is bonded in a 6-coordinate geometry to six Ge atoms. There are four shorter (2.64 Å) and two longer (2.75 Å) Rh–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to ten Rh atoms. In the second Ge site, Ge is bonded in a body-centered cubic geometry to eight Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiSn5Rh3 by Materials Project

LiRh3Sn5 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. Li is bonded in a 6-coordinate geometry to four Rh and five Sn atoms. There are a spread of Li–Rh bond distances ranging from 2.66–2.88 Å. There are a spread of Li–Sn bond distances ranging from 2.84–3.05 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 1-coordinate geometry to one Li and seven Sn atoms. There are a spread of Rh–Sn bond distances ranging from 2.73–2.91 Å. In the second Rh site, Rh is bonded in a 8-coordinate geometry to two equivalent Li and six Sn atoms. There are a spread of Rh–Sn bond distances ranging from 2.66–2.81 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 6-coordinate geometry to one Li, four Rh, and one Sn atom. The Sn–Sn bond length is 2.94 Å. In the second Sn site, Sn is bonded in a 5-coordinate geometry to one Li and four Rh atoms. In the third Sn site, Sn is bonded in a 5-coordinate geometry to one Li and four Rh atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Pu5Rh3 by Materials Project

Pu5Rh3 crystallizes in the tetragonal P4/ncc space group. The structure is three-dimensional. there are two inequivalent Pu sites. In the first Pu site, Pu is bonded in a 4-coordinate geometry to four equivalent Rh atoms. All Pu–Rh bond lengths are 2.94 Å. In the second Pu site, Pu is bonded in a 6-coordinate geometry to six Rh atoms. There are a spread of Pu–Rh bond distances ranging from 2.87–3.22 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 10-coordinate geometry to ten Pu atoms. In the second Rh site, Rh is bonded in a 10-coordinate geometry to eight equivalent Pu and two equivalent Rh atoms. Both Rh–Rh bond lengths are 2.80 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2Si5Rh3 by Materials Project

La2Rh3Si5 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. La is bonded in a 1-coordinate geometry to seven Rh and ten Si atoms. There are a spread of La–Rh bond distances ranging from 3.18–3.45 Å. There are a spread of La–Si bond distances ranging from 3.07–3.27 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 5-coordinate geometry to five equivalent La and five Si atoms. There are a spread of Rh–Si bond distances ranging from 2.44–2.48 Å. In the second Rh site, Rh is bonded in a 6-coordinate geometry to four equivalent La and six Si atoms. There are four shorter (2.47 Å) and two longer (2.69 Å) Rh–Si bond lengths. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 4-coordinate geometry to four equivalent La and four equivalent Rh atoms. In the second Si site, Si is bonded in a 2-coordinate geometry to four equivalent La, three Rh, and two equivalent Si atoms. Both Si–Si bond lengths are 2.54 Å. In the third Si site, Si is bonded in a 9-coordinate geometry to four equivalent La, three Rh, and two equivalent Si atoms.

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