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DOE OSTI2020

Materials Data on IrRh by Materials Project

IrRh is alpha La-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Ir sites. In the first Ir site, Ir is bonded to six equivalent Ir and six equivalent Rh atoms to form IrIr6Rh6 cuboctahedra that share corners with twelve IrIr6Rh6 cuboctahedra, edges with twelve IrIr6Rh6 cuboctahedra, edges with twelve equivalent RhIr6Rh6 cuboctahedra, faces with six equivalent IrIr6Rh6 cuboctahedra, and faces with twelve equivalent RhIr6Rh6 cuboctahedra. All Ir–Ir bond lengths are 2.73 Å. All Ir–Rh bond lengths are 2.73 Å. In the second Ir site, Ir is bonded to six equivalent Ir and six Rh atoms to form IrIr6Rh6 cuboctahedra that share corners with five equivalent RhIr6Rh10 cuboctahedra, corners with twelve IrIr6Rh6 cuboctahedra, edges with ten RhIr6Rh6 cuboctahedra, edges with twelve IrIr6Rh6 cuboctahedra, faces with six equivalent IrIr6Rh6 cuboctahedra, and faces with fifteen RhIr6Rh6 cuboctahedra. All Ir–Ir bond lengths are 2.73 Å. All Ir–Rh bond lengths are 2.73 Å. In the third Ir site, Ir is bonded to six equivalent Ir and six Rh atoms to form IrIr6Rh6 cuboctahedra that share corners with five equivalent RhIr6Rh10 cuboctahedra, corners with twelve IrIr6Rh6 cuboctahedra, edges with ten RhIr6Rh6 cuboctahedra, edges with twelve IrIr6Rh6 cuboctahedra, faces with six equivalent IrIr6Rh6 cuboctahedra, and faces with fifteen RhIr6Rh6 cuboctahedra. All Ir–Ir bond lengths are 2.73 Å. All Ir–Rh bond lengths are 2.73 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded to six Ir and six equivalent Rh atoms to form RhIr6Rh6 cuboctahedra that share corners with twelve RhIr6Rh6 cuboctahedra, edges with twelve IrIr6Rh6 cuboctahedra, edges with twelve RhIr6Rh6 cuboctahedra, faces with six equivalent RhIr6Rh6 cuboctahedra, and faces with twelve IrIr6Rh6 cuboctahedra. All Rh–Rh bond lengths are 2.73 Å. In the second Rh site, Rh is bonded to six Ir and ten equivalent Rh atoms to form RhIr6Rh10 cuboctahedra that share corners with ten IrIr6Rh6 cuboctahedra, corners with twelve RhIr6Rh6 cuboctahedra, edges with eight IrIr6Rh6 cuboctahedra, edges with sixteen RhIr6Rh6 cuboctahedra, faces with sixteen equivalent RhIr6Rh10 cuboctahedra, and faces with eighteen IrIr6Rh6 cuboctahedra. There are a spread of Rh–Rh bond distances ranging from 2.73–5.46 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr(In4Rh)2 by Materials Project

Sr(RhIn4)2 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Sr is bonded in a 12-coordinate geometry to thirteen In atoms. There are a spread of Sr–In bond distances ranging from 3.45–3.83 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 9-coordinate geometry to nine In atoms. There are a spread of Rh–In bond distances ranging from 2.69–2.98 Å. In the second Rh site, Rh is bonded in a 9-coordinate geometry to nine In atoms. There are a spread of Rh–In bond distances ranging from 2.65–2.93 Å. There are nine inequivalent In sites. In the first In site, In is bonded in a 4-coordinate geometry to two equivalent Sr, two equivalent Rh, and eight In atoms. There are a spread of In–In bond distances ranging from 3.14–3.36 Å. In the second In site, In is bonded in a 4-coordinate geometry to two equivalent Sr, two equivalent Rh, and one In atom. The In–In bond length is 2.95 Å. In the third In site, In is bonded in a 2-coordinate geometry to two equivalent Sr, two equivalent Rh, and one In atom. In the fourth In site, In is bonded in a 4-coordinate geometry to four equivalent Rh atoms. In the fifth In site, In is bonded in a 2-coordinate geometry to two equivalent Sr, two equivalent Rh, and one In atom. In the sixth In site, In is bonded in a 1-coordinate geometry to three Rh atoms. In the seventh In site, In is bonded in a 2-coordinate geometry to two equivalent Sr, two equivalent Rh, and three In atoms. In the eighth In site, In is bonded in a distorted linear geometry to two equivalent Sr, two Rh, and two equivalent In atoms. In the ninth In site, In is bonded in a distorted linear geometry to two equivalent Sr, two equivalent Rh, and four equivalent In atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Eu(In4Rh)2 by Materials Project

EuRh2In8 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Eu is bonded in a 12-coordinate geometry to thirteen In atoms. There are a spread of Eu–In bond distances ranging from 3.41–3.81 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 9-coordinate geometry to nine In atoms. There are a spread of Rh–In bond distances ranging from 2.68–2.98 Å. In the second Rh site, Rh is bonded in a 9-coordinate geometry to nine In atoms. There are a spread of Rh–In bond distances ranging from 2.65–2.93 Å. There are nine inequivalent In sites. In the first In site, In is bonded in a linear geometry to two equivalent Eu, two equivalent Rh, and four equivalent In atoms. All In–In bond lengths are 3.12 Å. In the second In site, In is bonded in a 4-coordinate geometry to two equivalent Eu, two equivalent Rh, and eight In atoms. There are a spread of In–In bond distances ranging from 3.15–3.32 Å. In the third In site, In is bonded in a 2-coordinate geometry to two equivalent Eu, two equivalent Rh, and one In atom. The In–In bond length is 2.93 Å. In the fourth In site, In is bonded in a 2-coordinate geometry to two equivalent Eu, two equivalent Rh, and one In atom. In the fifth In site, In is bonded in a 4-coordinate geometry to four equivalent Rh atoms. In the sixth In site, In is bonded in a 2-coordinate geometry to two equivalent Eu, two equivalent Rh, and one In atom. In the seventh In site, In is bonded in a 1-coordinate geometry to three Rh atoms. In the eighth In site, In is bonded in a 2-coordinate geometry to two equivalent Eu, two equivalent Rh, and three In atoms. In the ninth In site, In is bonded in a distorted linear geometry to two equivalent Eu, two Rh, and two equivalent In atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrGe2Rh by Materials Project

ZrRhGe2 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to four Rh and eight Ge atoms. There are a spread of Zr–Rh bond distances ranging from 3.11–3.25 Å. There are a spread of Zr–Ge bond distances ranging from 2.77–3.06 Å. In the second Zr site, Zr is bonded in a 7-coordinate geometry to six Rh and seven Ge atoms. There are a spread of Zr–Rh bond distances ranging from 3.11–3.29 Å. There are a spread of Zr–Ge bond distances ranging from 2.82–3.01 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 12-coordinate geometry to five Zr and six Ge atoms. There are a spread of Rh–Ge bond distances ranging from 2.50–2.64 Å. In the second Rh site, Rh is bonded in a 12-coordinate geometry to four Zr and six Ge atoms. There are two shorter (2.55 Å) and four longer (2.61 Å) Rh–Ge bond lengths. There are five inequivalent Ge sites. In the first Ge site, Ge is bonded in a 7-coordinate geometry to three Zr, three Rh, and one Ge atom. The Ge–Ge bond length is 2.46 Å. In the second Ge site, Ge is bonded in a 2-coordinate geometry to four equivalent Zr, two equivalent Rh, and one Ge atom. The Ge–Ge bond length is 2.52 Å. In the third Ge site, Ge is bonded in a 9-coordinate geometry to six Zr, two equivalent Rh, and one Ge atom. The Ge–Ge bond length is 2.55 Å. In the fourth Ge site, Ge is bonded in a 6-coordinate geometry to two equivalent Zr and four Rh atoms. In the fifth Ge site, Ge is bonded in a 9-coordinate geometry to five Zr and four Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ga9Rh2 by Materials Project

Rh2Ga9 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 9-coordinate geometry to nine Ga atoms. There are a spread of Rh–Ga bond distances ranging from 2.49–2.67 Å. In the second Rh site, Rh is bonded in a 9-coordinate geometry to nine Ga atoms. There are a spread of Rh–Ga bond distances ranging from 2.49–2.72 Å. There are nine inequivalent Ga sites. In the first Ga site, Ga is bonded in a distorted linear geometry to two Rh atoms. In the second Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Rh atoms. In the third Ga site, Ga is bonded in a 2-coordinate geometry to two Rh atoms. In the fourth Ga site, Ga is bonded in a 2-coordinate geometry to two Rh atoms. In the fifth Ga site, Ga is bonded in a distorted bent 120 degrees geometry to two Rh atoms. In the sixth Ga site, Ga is bonded in a distorted bent 120 degrees geometry to two Rh atoms. In the seventh Ga site, Ga is bonded in a distorted bent 150 degrees geometry to two Rh atoms. In the eighth Ga site, Ga is bonded in a 2-coordinate geometry to two Rh atoms. In the ninth Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on P3Rh4 by Materials Project

Rh4P3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Rh sites. In the first Rh site, Rh is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Rh–P bond distances ranging from 2.36–2.48 Å. In the second Rh site, Rh is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Rh–P bond distances ranging from 2.29–2.62 Å. In the third Rh site, Rh is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Rh–P bond distances ranging from 2.30–2.47 Å. In the fourth Rh site, Rh is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Rh–P bond distances ranging from 2.28–2.55 Å. There are three inequivalent P sites. In the first P site, P is bonded in a 7-coordinate geometry to seven Rh atoms. In the second P site, P is bonded in a 7-coordinate geometry to seven Rh atoms. In the third P site, P is bonded in a 6-coordinate geometry to six Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2Si7Rh15 by Materials Project

Ce2Rh15Si7 crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a linear geometry to six Rh atoms. There are two shorter (2.46 Å) and four longer (3.31 Å) Ce–Rh bond lengths. In the second Ce site, Ce is bonded in a distorted cuboctahedral geometry to twelve equivalent Rh atoms. All Ce–Rh bond lengths are 3.00 Å. There are three inequivalent Rh sites. In the first Rh site, Rh is bonded in a 2-coordinate geometry to two Ce and four Si atoms. There are two shorter (2.41 Å) and two longer (2.64 Å) Rh–Si bond lengths. In the second Rh site, Rh is bonded in a distorted single-bond geometry to one Ce and four equivalent Si atoms. All Rh–Si bond lengths are 2.69 Å. In the third Rh site, Rh is bonded in a 2-coordinate geometry to four Si atoms. There are two shorter (2.36 Å) and two longer (2.54 Å) Rh–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to nine Rh atoms. In the second Si site, Si is bonded in a 10-coordinate geometry to eight Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi2Rh3S2 by Materials Project

Rh3Bi2S2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Rh sites. In the first Rh site, Rh is bonded in a 2-coordinate geometry to four Bi and two equivalent S atoms. There are two shorter (2.92 Å) and two longer (2.96 Å) Rh–Bi bond lengths. Both Rh–S bond lengths are 2.32 Å. In the second Rh site, Rh is bonded in a 2-coordinate geometry to four Bi and two equivalent S atoms. There are two shorter (2.92 Å) and two longer (2.93 Å) Rh–Bi bond lengths. Both Rh–S bond lengths are 2.32 Å. In the third Rh site, Rh is bonded in a 6-coordinate geometry to four Bi and two equivalent S atoms. There are a spread of Rh–Bi bond distances ranging from 2.86–3.02 Å. Both Rh–S bond lengths are 2.31 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 8-coordinate geometry to six Rh and two equivalent S atoms. Both Bi–S bond lengths are 3.28 Å. In the second Bi site, Bi is bonded in a distorted hexagonal planar geometry to six Rh atoms. S is bonded in a 3-coordinate geometry to three Rh and one Bi atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta4(Pd3Rh)3 by Materials Project

Ta4(RhPd3)3 is beta Cu3Ti-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are three inequivalent Ta sites. In the first Ta site, Ta is bonded to six Rh and six equivalent Pd atoms to form TaPd6Rh6 cuboctahedra that share corners with twelve TaPd6Rh6 cuboctahedra, edges with eighteen PdTa4Pd8 cuboctahedra, faces with six equivalent TaPd9Rh3 cuboctahedra, and faces with six equivalent PdTa4Pd6Rh2 cuboctahedra. All Ta–Rh bond lengths are 2.79 Å. All Ta–Pd bond lengths are 2.80 Å. In the second Ta site, Ta is bonded to twelve Pd atoms to form TaPd12 cuboctahedra that share corners with twelve TaPd6Rh6 cuboctahedra, edges with eighteen PdTa4Pd8 cuboctahedra, faces with six equivalent TaPd9Rh3 cuboctahedra, and faces with twelve PdTa4Pd8 cuboctahedra. There are six shorter (2.79 Å) and six longer (2.80 Å) Ta–Pd bond lengths. In the third Ta site, Ta is bonded to three Rh and nine Pd atoms to form TaPd9Rh3 cuboctahedra that share corners with six equivalent TaPd9Rh3 cuboctahedra, corners with twelve equivalent PdTa4Pd6Rh2 cuboctahedra, edges with twelve PdTa4Pd8 cuboctahedra, faces with eight TaPd6Rh6 cuboctahedra, and faces with nine PdTa4Pd8 cuboctahedra. All Ta–Rh bond lengths are 2.68 Å. There are six shorter (2.80 Å) and three longer (2.93 Å) Ta–Pd bond lengths. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 12-coordinate geometry to four Ta, four Rh, and four equivalent Pd atoms. There are two shorter (2.78 Å) and two longer (2.81 Å) Rh–Rh bond lengths. All Rh–Pd bond lengths are 2.79 Å. In the second Rh site, Rh is bonded in a 12-coordinate geometry to four Ta, four equivalent Rh, and four equivalent Pd atoms. All Rh–Pd bond lengths are 2.79 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded to four Ta and eight Pd atoms to form distorted PdTa4Pd8 cuboctahedra that share corners with six equivalent PdTa4Pd8 cuboctahedra, edges with eight TaPd6Rh6 cuboctahedra, edges with twelve PdTa4Pd8 cuboctahedra, faces with four TaPd12 cuboctahedra, and faces with fourteen PdTa4Pd8 cuboctahedra. There are two shorter (2.78 Å) and six longer (2.81 Å) Pd–Pd bond lengths. In the second Pd site, Pd is bonded to four Ta, two Rh, and six Pd atoms to form distorted PdTa4Pd6Rh2 cuboctahedra that share corners with four equivalent TaPd9Rh3 cuboctahedra, corners with fourteen equivalent PdTa4Pd6Rh2 cuboctahedra, edges with six TaPd6Rh6 cuboctahedra, edges with eight PdTa4Pd8 cuboctahedra, faces with four TaPd6Rh6 cuboctahedra, and faces with eleven PdTa4Pd8 cuboctahedra. There are two shorter (2.77 Å) and two longer (2.81 Å) Pd–Pd bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U2(PdRh)3 by Materials Project

U2(RhPd)3 is beta Cu3Ti-derived structured and crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. U is bonded to six Rh and six Pd atoms to form UPd6Rh6 cuboctahedra that share corners with twelve equivalent UPd6Rh6 cuboctahedra, edges with twelve RhU4Pd6Rh2 cuboctahedra, edges with twelve PdU4Pd4Rh4 cuboctahedra, faces with six equivalent UPd6Rh6 cuboctahedra, faces with six RhU4Pd6Rh2 cuboctahedra, and faces with six PdU4Pd4Rh4 cuboctahedra. All U–Rh bond lengths are 2.84 Å. There are a spread of U–Pd bond distances ranging from 2.88–2.97 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded to four equivalent U, two equivalent Rh, and six Pd atoms to form distorted RhU4Pd6Rh2 cuboctahedra that share corners with twelve equivalent RhU4Pd6Rh2 cuboctahedra, edges with four equivalent RhU4Pd4Rh4 cuboctahedra, edges with eight equivalent UPd6Rh6 cuboctahedra, edges with twelve PdU4Pd4Rh4 cuboctahedra, faces with four equivalent UPd6Rh6 cuboctahedra, faces with six PdU4Pd4Rh4 cuboctahedra, and faces with eight RhU4Pd6Rh2 cuboctahedra. Both Rh–Rh bond lengths are 2.92 Å. There are four shorter (2.88 Å) and two longer (2.92 Å) Rh–Pd bond lengths. In the second Rh site, Rh is bonded to four equivalent U, four equivalent Rh, and four equivalent Pd atoms to form distorted RhU4Pd4Rh4 cuboctahedra that share corners with four equivalent RhU4Pd4Rh4 cuboctahedra, corners with eight equivalent PdU4Pd4Rh4 cuboctahedra, edges with eight equivalent UPd6Rh6 cuboctahedra, edges with eight equivalent RhU4Pd6Rh2 cuboctahedra, edges with eight equivalent PdU4Pd4Rh4 cuboctahedra, faces with four equivalent UPd6Rh6 cuboctahedra, faces with six PdU4Pd4Rh4 cuboctahedra, and faces with eight RhU4Pd6Rh2 cuboctahedra. All Rh–Pd bond lengths are 2.84 Å. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded to four equivalent U, four equivalent Rh, and four equivalent Pd atoms to form distorted PdU4Pd4Rh4 cuboctahedra that share corners with four equivalent PdU4Pd4Rh4 cuboctahedra, corners with eight equivalent RhU4Pd4Rh4 cuboctahedra, edges with eight equivalent UPd6Rh6 cuboctahedra, edges with eight equivalent RhU4Pd6Rh2 cuboctahedra, edges with eight equivalent PdU4Rh8 cuboctahedra, faces with four equivalent UPd6Rh6 cuboctahedra, faces with six RhU4Pd6Rh2 cuboctahedra, and faces with eight PdU4Pd4Rh4 cuboctahedra. All Pd–Pd bond lengths are 2.84 Å. In the second Pd site, Pd is bonded to four equivalent U and eight Rh atoms to form PdU4Rh8 cuboctahedra that share corners with twelve PdU4Rh8 cuboctahedra, edges with eight equivalent UPd6Rh6 cuboctahedra, edges with eight equivalent RhU4Pd6Rh2 cuboctahedra, edges with eight equivalent PdU4Pd4Rh4 cuboctahedra, faces with four equivalent UPd6Rh6 cuboctahedra, faces with six PdU4Rh8 cuboctahedra, and faces with eight RhU4Pd6Rh2 cuboctahedra. In the third Pd site, Pd is bonded to four equivalent U, four equivalent Rh, and four equivalent Pd atoms to form PdU4Pd4Rh4 cuboctahedra that share corners with twelve PdU4Rh8 cuboctahedra, edges with eight equivalent UPd6Rh6 cuboctahedra, edges with sixteen RhU4Pd6Rh2 cuboctahedra, faces with four equivalent UPd6Rh6 cuboctahedra, faces with four equivalent RhU4Pd6Rh2 cuboctahedra, and faces with ten PdU4Pd4Rh4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErGeRh2 by Materials Project

ErRh2Ge crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are four inequivalent Er sites. In the first Er site, Er is bonded in a 9-coordinate geometry to one Er and nine equivalent Rh atoms. The Er–Er bond length is 3.28 Å. There are three shorter (3.02 Å) and six longer (3.11 Å) Er–Rh bond lengths. In the second Er site, Er is bonded in a 9-coordinate geometry to one Er and nine equivalent Rh atoms. The Er–Er bond length is 3.28 Å. There are three shorter (3.02 Å) and six longer (3.11 Å) Er–Rh bond lengths. In the third Er site, Er is bonded in a 9-coordinate geometry to one Er and nine equivalent Rh atoms. The Er–Er bond length is 3.28 Å. There are three shorter (3.02 Å) and six longer (3.11 Å) Er–Rh bond lengths. In the fourth Er site, Er is bonded in a 6-coordinate geometry to two Er, twelve equivalent Rh, and six Ge atoms. All Er–Rh bond lengths are 3.38 Å. All Er–Ge bond lengths are 3.22 Å. Rh is bonded in a 12-coordinate geometry to five Er, four equivalent Rh, and three Ge atoms. There are two shorter (2.76 Å) and two longer (2.82 Å) Rh–Rh bond lengths. There are a spread of Rh–Ge bond distances ranging from 2.48–2.55 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to three equivalent Er and six equivalent Rh atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to three equivalent Er and six equivalent Rh atoms. In the third Ge site, Ge is bonded in a distorted cuboctahedral geometry to six equivalent Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg17Al11Rh by Materials Project

Mg17RhAl11 is gamma-brass-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are eleven inequivalent Mg sites. In the first Mg site, Mg is bonded in a 1-coordinate geometry to five Mg, one Rh, and four Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.01–3.18 Å. The Mg–Rh bond length is 2.81 Å. There are two shorter (2.98 Å) and two longer (3.23 Å) Mg–Al bond lengths. In the second Mg site, Mg is bonded in a 11-coordinate geometry to four Mg, one Rh, and six Al atoms. There are a spread of Mg–Mg bond distances ranging from 2.99–3.21 Å. The Mg–Rh bond length is 3.43 Å. There are a spread of Mg–Al bond distances ranging from 3.10–3.12 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to eight Mg and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.11–3.45 Å. There are a spread of Mg–Al bond distances ranging from 2.89–3.15 Å. In the fourth Mg site, Mg is bonded in a 10-coordinate geometry to five Mg and six Al atoms. There are two shorter (3.02 Å) and one longer (3.16 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 3.04–3.17 Å. In the fifth Mg site, Mg is bonded in a 1-coordinate geometry to four Mg, one Rh, and eleven Al atoms. Both Mg–Mg bond lengths are 3.06 Å. The Mg–Rh bond length is 3.03 Å. There are a spread of Mg–Al bond distances ranging from 3.07–3.23 Å. In the sixth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg, one Rh, and four Al atoms. There are a spread of Mg–Mg bond distances ranging from 2.96–3.19 Å. The Mg–Rh bond length is 3.14 Å. There are a spread of Mg–Al bond distances ranging from 2.91–3.03 Å. In the seventh Mg site, Mg is bonded in a 3-coordinate geometry to six Mg, one Rh, and four Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.12–3.22 Å. The Mg–Rh bond length is 2.88 Å. There are a spread of Mg–Al bond distances ranging from 2.86–3.19 Å. In the eighth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.08–3.17 Å. There are a spread of Mg–Al bond distances ranging from 2.89–3.24 Å. In the ninth Mg site, Mg is bonded in a 1-coordinate geometry to four Mg, one Rh, and five Al atoms. There are one shorter (3.04 Å) and one longer (3.08 Å) Mg–Mg bond lengths. The Mg–Rh bond length is 2.97 Å. There are a spread of Mg–Al bond distances ranging from 2.96–3.11 Å. In the tenth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. The Mg–Mg bond length is 3.10 Å. There are a spread of Mg–Al bond distances ranging from 2.87–3.19 Å. In the eleventh Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are a spread of Mg–Al bond distances ranging from 2.92–3.15 Å. Rh is bonded in a 12-coordinate geometry to nine Mg and three Al atoms. There are one shorter (2.54 Å) and two longer (2.60 Å) Rh–Al bond lengths. There are six inequivalent Al sites. In the first Al site, Al is bonded in a 1-coordinate geometry to eight Mg, one Rh, and two equivalent Al atoms. Both Al–Al bond lengths are 2.79 Å. In the second Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. There are a spread of Al–Al bond distances ranging from 2.66–2.76 Å. In the third Al site, Al is bonded in a 1-coordinate geometry to eight Mg, one Rh, and one Al atom. The Al–Al bond length is 2.69 Å. In the fourth Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. There are one shorter (2.70 Å) and one longer (2.74 Å) Al–Al bond lengths. In the fifth Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. The Al–Al bond length is 2.75 Å. In the sixth Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U3Al3CoRh2 by Materials Project

U3Rh2CoAl3 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent U sites. In the first U site, U is bonded in a 5-coordinate geometry to three Rh and two equivalent Co atoms. There are one shorter (2.90 Å) and two longer (2.95 Å) U–Rh bond lengths. Both U–Co bond lengths are 2.81 Å. In the second U site, U is bonded in a 5-coordinate geometry to three Rh and two equivalent Co atoms. There are one shorter (2.90 Å) and two longer (2.95 Å) U–Rh bond lengths. Both U–Co bond lengths are 2.81 Å. In the third U site, U is bonded in a 5-coordinate geometry to three Rh and two equivalent Co atoms. There are one shorter (2.91 Å) and two longer (2.95 Å) U–Rh bond lengths. Both U–Co bond lengths are 2.81 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 9-coordinate geometry to six U and three Al atoms. All Rh–Al bond lengths are 2.65 Å. In the second Rh site, Rh is bonded in a 9-coordinate geometry to three U and six Al atoms. All Rh–Al bond lengths are 2.61 Å. Co is bonded in a 9-coordinate geometry to six U and three Al atoms. All Co–Al bond lengths are 2.62 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 4-coordinate geometry to three Rh and one Co atom. In the second Al site, Al is bonded in a 4-coordinate geometry to three Rh and one Co atom. In the third Al site, Al is bonded in a 4-coordinate geometry to three Rh and one Co atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Si2Bi2Rh3 by Materials Project

Rh3Si2Bi2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Rh sites. In the first Rh site, Rh is bonded in a 6-coordinate geometry to two equivalent Si and four Bi atoms. Both Rh–Si bond lengths are 2.40 Å. There are two shorter (2.83 Å) and two longer (2.85 Å) Rh–Bi bond lengths. In the second Rh site, Rh is bonded in a 2-coordinate geometry to two equivalent Si and four Bi atoms. Both Rh–Si bond lengths are 2.39 Å. There are a spread of Rh–Bi bond distances ranging from 2.88–3.03 Å. In the third Rh site, Rh is bonded in a 6-coordinate geometry to two equivalent Si and four Bi atoms. Both Rh–Si bond lengths are 2.44 Å. There are two shorter (2.88 Å) and two longer (2.91 Å) Rh–Bi bond lengths. Si is bonded in a 5-coordinate geometry to three Rh and one Bi atom. The Si–Bi bond length is 3.19 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 6-coordinate geometry to six Rh atoms. In the second Bi site, Bi is bonded in a 8-coordinate geometry to six Rh and two equivalent Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Si13Rh20 by Materials Project

Rh20Si13 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. there are four inequivalent Rh sites. In the first Rh site, Rh is bonded in a 12-coordinate geometry to six equivalent Si atoms. All Rh–Si bond lengths are 2.55 Å. In the second Rh site, Rh is bonded to four Si atoms to form a mixture of distorted edge and corner-sharing RhSi4 tetrahedra. There are a spread of Rh–Si bond distances ranging from 2.41–2.48 Å. In the third Rh site, Rh is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Rh–Si bond distances ranging from 2.43–2.53 Å. In the fourth Rh site, Rh is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Rh–Si bond distances ranging from 2.43–2.52 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 7-coordinate geometry to seven Rh atoms. In the second Si site, Si is bonded in a 6-coordinate geometry to six equivalent Rh atoms. In the third Si site, Si is bonded in a 8-coordinate geometry to eight Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Visible Light Photolysis at Single Atom Sites in Semiconductor Perovskite Oxides

Designing catalysts with well-defined active sites with chemical functionality responsive to visible light has significant potential for overcoming scaling relations limiting chemical reactions over heterogeneous catalyst surfaces. Visible light can be leveraged to facilitate the removal of strongly bound species from well-defined single cationic sites (Rh) under mild conditions (323 K) when they are incorporated within a photoactive perovskite oxide (Rh-doped SrTiO 3 ). CO, a key intermediate in many chemistries, forms stable geminal dicarbonyl Rh complexes (Rh + (CO) 2 ), that could act as site blockers or poisons during a catalytic cycle. For the first time, we demonstrate that CO removal can occur at mild temperatures (323 K) under low-energy red light (635 nm) irradiation, which is not possible for supported isolated-site Rh catalysts (0.2 wt % Rh/γ-Al 2 O 3 ). Photolysis of supported Rh + (CO) 2 complexes (e.g., 0.2 wt % Rh/γ-Al 2 O 3 ) has been demonstrated but is limited to high energy UV photons. Rigorous kinetic experiments elucidate disparate mechanisms for CO photodepletion from Rh-doped SrTiO 3 and supported isolated site Rh/γ-Al 2 O 3 . CO photodepletion from supported isolated site Rh/γ-Al 2 O 3 involves a direct metal to ligand charge transfer mechanism, whereas Rh-doped SrTiO 3 is governed by electron–hole pair formation in the perovskite. In this work, we show that under visible, low-energy red light, surface Rh species in Rh-doped SrTiO 3 introduce midgap energy states above the valence band that facilitate electronic excitations leading to surface CO removal. Isolated Rh sites in Rh-doped SrTiO 3 also exhibit exceptional stability under multiple CO photodepletion cycles. Overall, incorporating single sites into photoactive perovskite oxides is an effective strategy to influence surface chemistries with visible light.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Materials Data on MnGeRh by Materials Project

MnRhGe crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. there are three inequivalent Mn sites. In the first Mn site, Mn is bonded in a 11-coordinate geometry to six Rh and five Ge atoms. There are a spread of Mn–Rh bond distances ranging from 2.77–2.85 Å. There are a spread of Mn–Ge bond distances ranging from 2.65–2.84 Å. In the second Mn site, Mn is bonded in a 5-coordinate geometry to four Rh and five Ge atoms. There are two shorter (2.84 Å) and two longer (3.05 Å) Mn–Rh bond lengths. There are a spread of Mn–Ge bond distances ranging from 2.61–2.69 Å. In the third Mn site, Mn is bonded in a 11-coordinate geometry to six Rh and five Ge atoms. There are a spread of Mn–Rh bond distances ranging from 2.84–3.05 Å. There are a spread of Mn–Ge bond distances ranging from 2.64–2.71 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 10-coordinate geometry to six Mn and four Ge atoms. There are two shorter (2.49 Å) and two longer (2.50 Å) Rh–Ge bond lengths. In the second Rh site, Rh is bonded in a 8-coordinate geometry to five Mn and four Ge atoms. There are three shorter (2.48 Å) and one longer (2.50 Å) Rh–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to three Mn and six Rh atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six Mn and three Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ga5Rh3 by Materials Project

Rh3Ga5 is Magnesium tetraboride-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Rh sites. In the first Rh site, Rh is bonded in a 8-coordinate geometry to eight Ga atoms. There are a spread of Rh–Ga bond distances ranging from 2.46–2.80 Å. In the second Rh site, Rh is bonded in a 8-coordinate geometry to eight Ga atoms. There are a spread of Rh–Ga bond distances ranging from 2.51–2.69 Å. In the third Rh site, Rh is bonded in a 8-coordinate geometry to eight Ga atoms. There are a spread of Rh–Ga bond distances ranging from 2.48–2.75 Å. There are five inequivalent Ga sites. In the first Ga site, Ga is bonded in a 4-coordinate geometry to four Rh atoms. In the second Ga site, Ga is bonded in a 4-coordinate geometry to four Rh atoms. In the third Ga site, Ga is bonded in a 5-coordinate geometry to five Rh atoms. In the fourth Ga site, Ga is bonded in a 6-coordinate geometry to six Rh atoms. In the fifth Ga site, Ga is bonded in a 5-coordinate geometry to five Rh atoms.

36 MATERIALS SCIENCE↗