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DOE OSTI2020

Materials Data on Hf5(In2Rh)2 by Materials Project

Hf5(RhIn2)2 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are three inequivalent Hf sites. In the first Hf site, Hf is bonded in a 4-coordinate geometry to four Rh and six In atoms. There are two shorter (2.79 Å) and two longer (2.85 Å) Hf–Rh bond lengths. There are a spread of Hf–In bond distances ranging from 3.16–3.27 Å. In the second Hf site, Hf is bonded in a 2-coordinate geometry to two equivalent Rh and six In atoms. Both Hf–Rh bond lengths are 2.71 Å. There are a spread of Hf–In bond distances ranging from 3.11–3.15 Å. In the third Hf site, Hf is bonded in a 8-coordinate geometry to eight In atoms. There are four shorter (3.10 Å) and four longer (3.17 Å) Hf–In bond lengths. There are three inequivalent Rh sites. In the first Rh site, Rh is bonded in a 9-coordinate geometry to six Hf and three In atoms. There are a spread of Rh–Hf bond distances ranging from 2.71–2.85 Å. There are a spread of Rh–In bond distances ranging from 2.91–3.11 Å. In the second Rh site, Rh is bonded in a 9-coordinate geometry to six Hf and three In atoms. There are a spread of Rh–In bond distances ranging from 2.91–3.11 Å. In the third Rh site, Rh is bonded in a 9-coordinate geometry to six Hf and three In atoms. Both Rh–Hf bond lengths are 2.71 Å. There are a spread of Rh–In bond distances ranging from 2.91–3.11 Å. There are four inequivalent In sites. In the first In site, In is bonded in a 12-coordinate geometry to eight Hf, one Rh, and one In atom. The In–In bond length is 3.14 Å. In the second In site, In is bonded in a 10-coordinate geometry to eight Hf, two Rh, and three In atoms. Both In–Hf bond lengths are 3.13 Å. Both In–In bond lengths are 3.40 Å. In the third In site, In is bonded in a 10-coordinate geometry to eight Hf, two Rh, and three In atoms. There are a spread of In–Hf bond distances ranging from 3.13–3.27 Å. The In–Rh bond length is 3.11 Å. There are one shorter (3.14 Å) and two longer (3.40 Å) In–In bond lengths. In the fourth In site, In is bonded in a 10-coordinate geometry to eight Hf, two Rh, and three In atoms. There are one shorter (3.14 Å) and two longer (3.40 Å) In–In bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3(B3Rh4)2 by Materials Project

Sr3(Rh4B3)2 crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. there are three inequivalent Sr sites. In the first Sr site, Sr is bonded in a 6-coordinate geometry to one Sr, ten Rh, and six equivalent B atoms. The Sr–Sr bond length is 3.16 Å. There are a spread of Sr–Rh bond distances ranging from 3.10–3.35 Å. There are two shorter (3.03 Å) and four longer (3.27 Å) Sr–B bond lengths. In the second Sr site, Sr is bonded in a 12-coordinate geometry to two Sr, twelve Rh, and six equivalent B atoms. The Sr–Sr bond length is 3.16 Å. There are four shorter (3.18 Å) and eight longer (3.22 Å) Sr–Rh bond lengths. There are four shorter (3.26 Å) and two longer (3.37 Å) Sr–B bond lengths. In the third Sr site, Sr is bonded in a 6-coordinate geometry to one Sr, ten Rh, and six equivalent B atoms. There are a spread of Sr–Rh bond distances ranging from 3.10–3.35 Å. There are two shorter (3.03 Å) and four longer (3.27 Å) Sr–B bond lengths. There are three inequivalent Rh sites. In the first Rh site, Rh is bonded in a distorted square co-planar geometry to four Sr and four B atoms. All Rh–B bond lengths are 2.20 Å. In the second Rh site, Rh is bonded in a distorted square co-planar geometry to four Sr and four B atoms. There are two shorter (2.18 Å) and two longer (2.23 Å) Rh–B bond lengths. In the third Rh site, Rh is bonded in a 4-coordinate geometry to four equivalent Sr and four equivalent B atoms. All Rh–B bond lengths are 2.16 Å. There are four inequivalent B sites. In the first B site, B is bonded in a 5-coordinate geometry to three equivalent Sr and five Rh atoms. In the second B site, B is bonded in a 6-coordinate geometry to three equivalent Sr and six Rh atoms. There are four shorter (2.20 Å) and two longer (2.23 Å) B–Rh bond lengths. In the third B site, B is bonded in a 6-coordinate geometry to three equivalent Sr and six Rh atoms. There are two shorter (3.26 Å) and one longer (3.37 Å) B–Sr bond lengths. In the fourth B site, B is bonded in a 6-coordinate geometry to three equivalent Sr and six Rh atoms. There are two shorter (3.26 Å) and one longer (3.37 Å) B–Sr bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr5(In2Rh)2 by Materials Project

Zr5(RhIn2)2 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a 2-coordinate geometry to two equivalent Rh and six In atoms. Both Zr–Rh bond lengths are 2.71 Å. There are a spread of Zr–In bond distances ranging from 3.11–3.16 Å. In the second Zr site, Zr is bonded in a 4-coordinate geometry to four Rh and six In atoms. There are two shorter (2.79 Å) and two longer (2.85 Å) Zr–Rh bond lengths. There are a spread of Zr–In bond distances ranging from 3.15–3.26 Å. In the third Zr site, Zr is bonded in a 12-coordinate geometry to eight In atoms. There are four shorter (3.11 Å) and four longer (3.19 Å) Zr–In bond lengths. There are three inequivalent Rh sites. In the first Rh site, Rh is bonded in a 9-coordinate geometry to six Zr and three In atoms. Both Rh–Zr bond lengths are 2.71 Å. There are a spread of Rh–In bond distances ranging from 2.89–3.08 Å. In the second Rh site, Rh is bonded in a 9-coordinate geometry to six Zr and three In atoms. There are a spread of Rh–Zr bond distances ranging from 2.71–2.85 Å. There are a spread of Rh–In bond distances ranging from 2.89–3.08 Å. In the third Rh site, Rh is bonded in a 9-coordinate geometry to six Zr and three In atoms. There are a spread of Rh–In bond distances ranging from 2.89–3.08 Å. There are four inequivalent In sites. In the first In site, In is bonded in a 12-coordinate geometry to eight Zr, one Rh, and one In atom. The In–In bond length is 3.14 Å. In the second In site, In is bonded in a 1-coordinate geometry to eight Zr, two Rh, and three In atoms. Both In–Zr bond lengths are 3.19 Å. Both In–In bond lengths are 3.42 Å. In the third In site, In is bonded in a 1-coordinate geometry to eight Zr, two Rh, and three In atoms. There are a spread of In–Zr bond distances ranging from 3.13–3.26 Å. The In–Rh bond length is 2.89 Å. There are one shorter (3.14 Å) and two longer (3.42 Å) In–In bond lengths. In the fourth In site, In is bonded in a 1-coordinate geometry to eight Zr, two Rh, and three In atoms. Both In–Zr bond lengths are 3.13 Å. There are one shorter (3.14 Å) and two longer (3.42 Å) In–In bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2P6Rh7 by Materials Project

Sr2Rh7P6 crystallizes in the tetragonal P-42_1m space group. The structure is three-dimensional. Sr is bonded in a 10-coordinate geometry to ten Rh and eight P atoms. There are a spread of Sr–Rh bond distances ranging from 3.32–3.64 Å. There are a spread of Sr–P bond distances ranging from 3.26–3.55 Å. There are three inequivalent Rh sites. In the first Rh site, Rh is bonded in a distorted tetrahedral geometry to four equivalent Rh and four equivalent P atoms. All Rh–Rh bond lengths are 2.74 Å. All Rh–P bond lengths are 2.30 Å. In the second Rh site, Rh is bonded in a 4-coordinate geometry to four equivalent Sr, four equivalent Rh, and four P atoms. There are two shorter (2.76 Å) and two longer (2.87 Å) Rh–Rh bond lengths. There are a spread of Rh–P bond distances ranging from 2.34–2.46 Å. In the third Rh site, Rh is bonded in a 4-coordinate geometry to three equivalent Sr, three Rh, and four P atoms. There are a spread of Rh–P bond distances ranging from 2.30–2.52 Å. There are two inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to four equivalent Sr, four Rh, and one P atom. The P–P bond length is 2.29 Å. In the second P site, P is bonded in a 7-coordinate geometry to two equivalent Sr and five Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi8Rh8O27 by Materials Project

Rh8Bi8O27 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are four inequivalent Rh+3.75+ sites. In the first Rh+3.75+ site, Rh+3.75+ is bonded to six O2- atoms to form RhO6 octahedra that share corners with six RhO6 octahedra and edges with four BiO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Rh–O bond distances ranging from 2.01–2.05 Å. In the second Rh+3.75+ site, Rh+3.75+ is bonded to six O2- atoms to form RhO6 octahedra that share corners with six RhO6 octahedra and edges with six equivalent BiO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 50–52°. There are three shorter (2.00 Å) and three longer (2.06 Å) Rh–O bond lengths. In the third Rh+3.75+ site, Rh+3.75+ is bonded to six O2- atoms to form RhO6 octahedra that share corners with six RhO6 octahedra and edges with two equivalent BiO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Rh–O bond distances ranging from 2.01–2.05 Å. In the fourth Rh+3.75+ site, Rh+3.75+ is bonded to six O2- atoms to form corner-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are three shorter (2.02 Å) and three longer (2.03 Å) Rh–O bond lengths. There are four inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to seven O2- atoms to form distorted BiO7 hexagonal pyramids that share corners with three equivalent BiO7 hexagonal pyramids and edges with six equivalent RhO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.15–2.52 Å. In the second Bi3+ site, Bi3+ is bonded to seven O2- atoms to form distorted BiO7 hexagonal pyramids that share corners with three BiO7 hexagonal pyramids, edges with two equivalent BiO7 hexagonal pyramids, and edges with six RhO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.25–2.53 Å. In the third Bi3+ site, Bi3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.24–2.53 Å. In the fourth Bi3+ site, Bi3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.27–2.54 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded to two Rh+3.75+ and two equivalent Bi3+ atoms to form distorted OBi2Rh2 tetrahedra that share corners with seven OBi2Rh2 tetrahedra and an edgeedge with one OBi4 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Rh+3.75+ and two Bi3+ atoms. In the third O2- site, O2- is bonded to four Bi3+ atoms to form corner-sharing OBi4 tetrahedra. In the fourth O2- site, O2- is bonded to four Bi3+ atoms to form OBi4 tetrahedra that share a cornercorner with one OBi4 tetrahedra and edges with six OBi2Rh2 tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Rh+3.75+ and two Bi3+ atoms. In the sixth O2- site, O2- is bonded to two Rh+3.75+ and two equivalent Bi3+ atoms to form distorted OBi2Rh2 tetrahedra that share corners with seven OBi2Rh2 tetrahedra and an edgeedge with one OBi4 tetrahedra. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Rh+3.75+ and two equivalent Bi3+ atoms. In the eighth O2- site, O2- is bonded to four Bi3+ atoms to form OBi4 tetrahedra that share corners with seven OBi4 tetrahedra and edges with three equivalent OBi2Rh2 tetrahedra. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Rh+3.75+ and two Bi3+ atoms. In the tenth O2- site, O2- is bonded to two equivalent Rh+3.75+ and two Bi3+ atoms to form distorted OBi2Rh2 tetrahedra that share corners with seven OBi2Rh2 tetrahedra and an edgeedge with one OBi4 tetrahedra. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Rh+3.75+ and two equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmGe3Rh5 by Materials Project

SmRh5Ge3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Sm is bonded in a 12-coordinate geometry to six Rh and six Ge atoms. There are a spread of Sm–Rh bond distances ranging from 3.16–3.25 Å. There are a spread of Sm–Ge bond distances ranging from 3.11–3.18 Å. There are five inequivalent Rh sites. In the first Rh site, Rh is bonded in a 3-coordinate geometry to three equivalent Ge atoms. There are one shorter (2.43 Å) and two longer (2.62 Å) Rh–Ge bond lengths. In the second Rh site, Rh is bonded in a 5-coordinate geometry to five Ge atoms. There are a spread of Rh–Ge bond distances ranging from 2.46–2.61 Å. In the third Rh site, Rh is bonded in a 4-coordinate geometry to two equivalent Sm and four Ge atoms. There are a spread of Rh–Ge bond distances ranging from 2.44–2.52 Å. In the fourth Rh site, Rh is bonded in a 4-coordinate geometry to two equivalent Sm and four Ge atoms. There are a spread of Rh–Ge bond distances ranging from 2.48–2.56 Å. In the fifth Rh site, Rh is bonded in a 4-coordinate geometry to two equivalent Sm and four Ge atoms. There are a spread of Rh–Ge bond distances ranging from 2.47–2.55 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to two equivalent Sm and six Rh atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Sm and seven Rh atoms. In the third Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Sm and seven Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YRh3 by Materials Project

Rh3Y 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 12-coordinate geometry to twelve Rh atoms. There are a spread of Y–Rh bond distances ranging from 3.02–3.32 Å. In the second Y site, Y is bonded in a distorted hexagonal planar geometry to eighteen Rh atoms. There are six shorter (3.04 Å) and twelve longer (3.42 Å) Y–Rh bond lengths. There are four inequivalent Rh sites. In the first Rh site, Rh is bonded to five Y and seven Rh atoms to form a mixture of distorted face, edge, and corner-sharing RhY5Rh7 cuboctahedra. There are a spread of Rh–Rh bond distances ranging from 2.63–2.69 Å. In the second Rh site, Rh is bonded in a 12-coordinate geometry to three equivalent Y and nine Rh atoms. All Rh–Rh bond lengths are 3.04 Å. In the third Rh site, Rh is bonded in a 12-coordinate geometry to three equivalent Y and nine Rh atoms. In the fourth Rh site, Rh is bonded to six equivalent Y and six equivalent Rh atoms to form RhY6Rh6 cuboctahedra that share corners with twelve equivalent RhY5Rh7 cuboctahedra, edges with six equivalent RhY6Rh6 cuboctahedra, and faces with eighteen equivalent RhY5Rh7 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er21(In2Rh5)2 by Materials Project

Er21(Rh5In2)2 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are five inequivalent Er sites. In the first Er site, Er is bonded in a 5-coordinate geometry to three Rh and three equivalent In atoms. There are a spread of Er–Rh bond distances ranging from 2.76–2.94 Å. There are a spread of Er–In bond distances ranging from 3.14–3.60 Å. In the second Er site, Er is bonded to four equivalent In atoms to form edge-sharing ErIn4 tetrahedra. All Er–In bond lengths are 3.04 Å. In the third Er site, Er is bonded to four Rh and two equivalent In atoms to form distorted ErIn2Rh4 octahedra that share an edgeedge with one ErIn2Rh4 octahedra and an edgeedge with one ErIn4 tetrahedra. There are two shorter (3.01 Å) and two longer (3.04 Å) Er–Rh bond lengths. Both Er–In bond lengths are 3.29 Å. In the fourth Er site, Er is bonded in a 4-coordinate geometry to four Rh atoms. There are two shorter (2.73 Å) and two longer (2.95 Å) Er–Rh bond lengths. In the fifth Er site, Er is bonded in a 4-coordinate geometry to five Rh and one In atom. There are a spread of Er–Rh bond distances ranging from 2.93–3.43 Å. The Er–In bond length is 3.44 Å. There are five inequivalent Rh sites. In the first Rh site, Rh is bonded in a 6-coordinate geometry to eight Er and one In atom. The Rh–In bond length is 3.25 Å. In the second Rh site, Rh is bonded in a 8-coordinate geometry to eight Er atoms. In the third Rh site, Rh is bonded in a body-centered cubic geometry to eight equivalent Er atoms. In the fourth Rh site, Rh is bonded in a 8-coordinate geometry to eight Er atoms. In the fifth Rh site, Rh is bonded in a 10-coordinate geometry to eight equivalent Er atoms. In is bonded in a 11-coordinate geometry to ten Er and one Rh atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr4(BRh4)3 by Materials Project

Pr4(Rh4B)3 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded to twelve Rh atoms to form PrRh12 cuboctahedra that share corners with twelve PrRh12 cuboctahedra, faces with six PrRh12 cuboctahedra, and faces with four equivalent BRh6 octahedra. There are a spread of Pr–Rh bond distances ranging from 2.93–3.03 Å. In the second Pr site, Pr is bonded to twelve Rh atoms to form PrRh12 cuboctahedra that share corners with twelve PrRh12 cuboctahedra, faces with six PrRh12 cuboctahedra, and faces with eight BRh6 octahedra. There are a spread of Pr–Rh bond distances ranging from 3.00–3.03 Å. There are five inequivalent Rh sites. In the first Rh site, Rh is bonded in a distorted single-bond geometry to four equivalent Pr and one B atom. The Rh–B bond length is 2.08 Å. In the second Rh site, Rh is bonded to four equivalent Pr and two B atoms to form a mixture of distorted corner, edge, and face-sharing RhPr4B2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. There are one shorter (2.16 Å) and one longer (2.20 Å) Rh–B bond lengths. In the third Rh site, Rh is bonded in a distorted square co-planar geometry to four equivalent Pr atoms. In the fourth Rh site, Rh is bonded to four Pr and two equivalent B atoms to form a mixture of distorted corner, edge, and face-sharing RhPr4B2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. Both Rh–B bond lengths are 2.14 Å. In the fifth Rh site, Rh is bonded to four equivalent Pr and two equivalent B atoms to form a mixture of distorted corner, edge, and face-sharing RhPr4B2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. Both Rh–B bond lengths are 2.14 Å. There are two inequivalent B sites. In the first B site, B is bonded to six Rh atoms to form BRh6 octahedra that share corners with five BRh6 octahedra and faces with eight PrRh12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the second B site, B is bonded to six Rh atoms to form BRh6 octahedra that share corners with six BRh6 octahedra and faces with eight equivalent PrRh12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaCd(RhO2)4 by Materials Project

NaCd(RhO2)4 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.42–2.66 Å. There are four inequivalent Rh+3.25+ sites. In the first Rh+3.25+ site, Rh+3.25+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 50–59°. There are a spread of Rh–O bond distances ranging from 2.04–2.11 Å. In the second Rh+3.25+ site, Rh+3.25+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 50–60°. There are a spread of Rh–O bond distances ranging from 2.06–2.10 Å. In the third Rh+3.25+ site, Rh+3.25+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 50–60°. There are a spread of Rh–O bond distances ranging from 2.03–2.11 Å. In the fourth Rh+3.25+ site, Rh+3.25+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 50–59°. There are a spread of Rh–O bond distances ranging from 2.04–2.11 Å. Cd2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Cd–O bond distances ranging from 2.41–2.54 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+ and three equivalent Rh+3.25+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Rh+3.25+ and two equivalent Cd2+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, three Rh+3.25+, and one Cd2+ atom. In the fourth O2- site, O2- is bonded to one Na1+, three Rh+3.25+, and one Cd2+ atom to form distorted ONaCdRh3 trigonal bipyramids that share corners with four ONa2Rh3 square pyramids, corners with two equivalent ONaCdRh3 trigonal bipyramids, and edges with three equivalent ONa2Rh3 square pyramids. In the fifth O2- site, O2- is bonded to two equivalent Na1+ and three equivalent Rh+3.25+ atoms to form distorted ONa2Rh3 square pyramids that share corners with two equivalent ONaCdRh3 trigonal bipyramids, edges with four equivalent ONa2Rh3 square pyramids, and edges with three equivalent ONaCdRh3 trigonal bipyramids. In the sixth O2- site, O2- is bonded to three equivalent Rh+3.25+ and two equivalent Cd2+ atoms to form distorted OCd2Rh3 square pyramids that share corners with two equivalent ONaCdRh3 trigonal bipyramids and edges with four equivalent OCd2Rh3 square pyramids. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+ and three Rh+3.25+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to three Rh+3.25+ and two equivalent Cd2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on As4PRh10 by Materials Project

Rh10As4P is half-Heusler-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are five inequivalent Rh sites. In the first Rh site, Rh is bonded to three equivalent As and one P atom to form distorted RhAs3P tetrahedra that share corners with sixteen RhAs4 tetrahedra and edges with six RhAsP3 tetrahedra. All Rh–As bond lengths are 2.50 Å. The Rh–P bond length is 2.36 Å. In the second Rh site, Rh is bonded to four equivalent As atoms to form a mixture of distorted edge and corner-sharing RhAs4 tetrahedra. There are three shorter (2.48 Å) and one longer (2.52 Å) Rh–As bond lengths. In the third Rh site, Rh is bonded to four As atoms to form a mixture of distorted edge and corner-sharing RhAs4 tetrahedra. There are three shorter (2.48 Å) and one longer (2.51 Å) Rh–As bond lengths. In the fourth Rh site, Rh is bonded to one As and three equivalent P atoms to form distorted RhAsP3 tetrahedra that share corners with sixteen RhAs4 tetrahedra and edges with six RhAsP3 tetrahedra. The Rh–As bond length is 2.50 Å. All Rh–P bond lengths are 2.45 Å. In the fifth Rh site, Rh is bonded to four As atoms to form a mixture of distorted edge and corner-sharing RhAs4 tetrahedra. There are three shorter (2.47 Å) and one longer (2.53 Å) Rh–As bond lengths. There are two inequivalent As sites. In the first As site, As is bonded in a body-centered cubic geometry to eight Rh atoms. In the second As site, As is bonded in a body-centered cubic geometry to eight Rh atoms. P is bonded in a body-centered cubic geometry to eight Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdRh3 by Materials Project

GdRh3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Gd sites. In the first Gd site, Gd is bonded in a 12-coordinate geometry to twelve Rh atoms. There are a spread of Gd–Rh bond distances ranging from 3.03–3.33 Å. In the second Gd site, Gd is bonded in a distorted hexagonal planar geometry to eighteen Rh atoms. There are six shorter (3.04 Å) and twelve longer (3.42 Å) Gd–Rh bond lengths. There are four inequivalent Rh sites. In the first Rh site, Rh is bonded to five Gd and seven Rh atoms to form a mixture of distorted corner, edge, and face-sharing RhGd5Rh7 cuboctahedra. There are a spread of Rh–Rh bond distances ranging from 2.63–2.70 Å. In the second Rh site, Rh is bonded in a 12-coordinate geometry to three equivalent Gd and nine Rh atoms. All Rh–Rh bond lengths are 3.04 Å. In the third Rh site, Rh is bonded in a 12-coordinate geometry to three equivalent Gd and nine Rh atoms. In the fourth Rh site, Rh is bonded to six equivalent Gd and six equivalent Rh atoms to form RhGd6Rh6 cuboctahedra that share corners with twelve equivalent RhGd5Rh7 cuboctahedra, edges with six equivalent RhGd6Rh6 cuboctahedra, and faces with eighteen equivalent RhGd5Rh7 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rh17S15 by Materials Project

Rh17S15 crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. there are four inequivalent Rh sites. In the first Rh site, Rh is bonded in a rectangular see-saw-like geometry to four S atoms. There are a spread of Rh–S bond distances ranging from 2.31–2.38 Å. In the second Rh site, Rh is bonded in an octahedral geometry to six equivalent S atoms. All Rh–S bond lengths are 2.38 Å. In the third Rh site, Rh is bonded in a distorted rectangular see-saw-like geometry to one Rh and four equivalent S atoms. The Rh–Rh bond length is 2.62 Å. All Rh–S bond lengths are 2.30 Å. In the fourth Rh site, Rh is bonded in a distorted octahedral geometry to two equivalent Rh and four equivalent S atoms. All Rh–S bond lengths are 2.40 Å. There are three inequivalent S sites. In the first S site, S is bonded in a 5-coordinate geometry to five Rh atoms. In the second S site, S is bonded in a 4-coordinate geometry to four Rh atoms. In the third S site, S is bonded in a 5-coordinate geometry to five Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba9(RhO3)8 by Materials Project

Ba9Rh8O24 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.68–3.20 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.66–2.90 Å. There are five inequivalent Rh+3.75+ sites. In the first Rh+3.75+ site, Rh+3.75+ is bonded to six O2- atoms to form face-sharing RhO6 octahedra. There are three shorter (2.04 Å) and three longer (2.08 Å) Rh–O bond lengths. In the second Rh+3.75+ site, Rh+3.75+ is bonded to six O2- atoms to form face-sharing RhO6 octahedra. There are three shorter (2.05 Å) and three longer (2.07 Å) Rh–O bond lengths. In the third Rh+3.75+ site, Rh+3.75+ is bonded to six equivalent O2- atoms to form distorted face-sharing RhO6 octahedra. All Rh–O bond lengths are 2.06 Å. In the fourth Rh+3.75+ site, Rh+3.75+ is bonded to six O2- atoms to form distorted face-sharing RhO6 octahedra. There are three shorter (2.03 Å) and three longer (2.08 Å) Rh–O bond lengths. In the fifth Rh+3.75+ site, Rh+3.75+ is bonded to six equivalent O2- atoms to form face-sharing RhO6 octahedra. All Rh–O bond lengths are 2.06 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to two Ba2+ and two Rh+3.75+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Rh+3.75+ atoms. In the third O2- site, O2- is bonded to four Ba2+ and two Rh+3.75+ atoms to form a mixture of distorted face and corner-sharing OBa4Rh2 octahedra. The corner-sharing octahedra tilt angles range from 0–28°. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Ba2+ and two Rh+3.75+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HfGe2Rh by Materials Project

HfRhGe2 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 12-coordinate geometry to four Rh and eight Ge atoms. There are a spread of Hf–Rh bond distances ranging from 3.08–3.27 Å. There are a spread of Hf–Ge bond distances ranging from 2.75–3.04 Å. In the second Hf site, Hf is bonded in a 7-coordinate geometry to six Rh and seven Ge atoms. There are a spread of Hf–Rh bond distances ranging from 3.05–3.28 Å. There are a spread of Hf–Ge bond distances ranging from 2.82–2.99 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 12-coordinate geometry to five Hf, one Rh, and six Ge atoms. The Rh–Rh bond length is 2.85 Å. There are a spread of Rh–Ge bond distances ranging from 2.51–2.66 Å. In the second Rh site, Rh is bonded in a 12-coordinate geometry to four Hf, two equivalent Rh, and six Ge atoms. There are a spread of Rh–Ge bond distances ranging from 2.55–2.61 Å. There are five inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to five Hf and four Rh atoms. In the second Ge site, Ge is bonded in a 7-coordinate geometry to three Hf, three Rh, and one Ge atom. The Ge–Ge bond length is 2.45 Å. In the third Ge site, Ge is bonded in a 7-coordinate geometry to four equivalent Hf, two equivalent Rh, and one Ge atom. The Ge–Ge bond length is 2.53 Å. In the fourth Ge site, Ge is bonded in a 9-coordinate geometry to six Hf, two equivalent Rh, and one Ge atom. The Ge–Ge bond length is 2.54 Å. In the fifth Ge site, Ge is bonded in a 6-coordinate geometry to two equivalent Hf and four Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y2As7Rh12 by Materials Project

Y2Rh12As7 crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded to six equivalent Rh and six equivalent As atoms to form distorted YAs6Rh6 cuboctahedra that share corners with twelve RhAs4 tetrahedra, edges with three equivalent RhAs4 tetrahedra, and faces with two equivalent YAs6Rh6 cuboctahedra. There are three shorter (3.14 Å) and three longer (3.15 Å) Y–Rh bond lengths. There are three shorter (3.12 Å) and three longer (3.13 Å) Y–As bond lengths. In the second Y site, Y is bonded to six equivalent Rh and six equivalent As atoms to form distorted YAs6Rh6 cuboctahedra that share corners with twelve RhAs4 tetrahedra, edges with three equivalent RhAs4 tetrahedra, and faces with two equivalent YAs6Rh6 cuboctahedra. All Y–Rh bond lengths are 3.15 Å. There are three shorter (3.10 Å) and three longer (3.11 Å) Y–As bond lengths. There are four inequivalent Rh sites. In the first Rh site, Rh is bonded in a 6-coordinate geometry to two equivalent Y and four As atoms. There are a spread of Rh–As bond distances ranging from 2.42–2.62 Å. In the second Rh site, Rh is bonded in a 6-coordinate geometry to two equivalent Y and four As atoms. There are a spread of Rh–As bond distances ranging from 2.41–2.64 Å. In the third Rh site, Rh is bonded to four As atoms to form distorted RhAs4 tetrahedra that share corners with four YAs6Rh6 cuboctahedra, corners with seven RhAs4 tetrahedra, an edgeedge with one YAs6Rh6 cuboctahedra, and edges with two equivalent RhAs4 tetrahedra. There are a spread of Rh–As bond distances ranging from 2.41–2.52 Å. In the fourth Rh site, Rh is bonded to four As atoms to form distorted RhAs4 tetrahedra that share corners with four YAs6Rh6 cuboctahedra, corners with seven RhAs4 tetrahedra, an edgeedge with one YAs6Rh6 cuboctahedra, and edges with two equivalent RhAs4 tetrahedra. There are a spread of Rh–As bond distances ranging from 2.46–2.60 Å. There are three inequivalent As sites. In the first As site, As is bonded in a distorted octahedral geometry to six Rh atoms. In the second As site, As is bonded in a 9-coordinate geometry to two equivalent Y and seven Rh atoms. In the third As site, As is bonded in a 9-coordinate geometry to two equivalent Y and seven Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce3(MgRh2)2 by Materials Project

Ce3(MgRh2)2 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Mg is bonded to five Rh atoms to form a mixture of distorted face and corner-sharing MgRh5 tetrahedra. There are a spread of Mg–Rh bond distances ranging from 2.62–3.27 Å. There are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 5-coordinate geometry to seven Rh atoms. There are a spread of Ce–Rh bond distances ranging from 2.86–3.28 Å. In the second Ce site, Ce is bonded in a 7-coordinate geometry to seven Rh atoms. There are a spread of Ce–Rh bond distances ranging from 2.83–3.13 Å. There are three inequivalent Rh sites. In the first Rh site, Rh is bonded in a 8-coordinate geometry to two equivalent Mg, six Ce, and one Rh atom. The Rh–Rh bond length is 3.01 Å. In the second Rh site, Rh is bonded in a 7-coordinate geometry to four equivalent Mg, three Ce, and two equivalent Rh atoms. Both Rh–Rh bond lengths are 2.87 Å. In the third Rh site, Rh is bonded in a 4-coordinate geometry to two equivalent Mg, six Ce, and four Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er2As7Rh12 by Materials Project

Er2Rh12As7 crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded to six equivalent Rh and six equivalent As atoms to form distorted ErAs6Rh6 cuboctahedra that share corners with twelve RhAs4 tetrahedra, edges with three equivalent RhAs4 tetrahedra, and faces with two equivalent ErAs6Rh6 cuboctahedra. All Er–Rh bond lengths are 3.13 Å. There are three shorter (3.11 Å) and three longer (3.12 Å) Er–As bond lengths. In the second Er site, Er is bonded to six equivalent Rh and six equivalent As atoms to form distorted ErAs6Rh6 cuboctahedra that share corners with twelve RhAs4 tetrahedra, edges with three equivalent RhAs4 tetrahedra, and faces with two equivalent ErAs6Rh6 cuboctahedra. There are three shorter (3.13 Å) and three longer (3.14 Å) Er–Rh bond lengths. All Er–As bond lengths are 3.10 Å. There are four inequivalent Rh sites. In the first Rh site, Rh is bonded in a 6-coordinate geometry to two equivalent Er and four As atoms. There are a spread of Rh–As bond distances ranging from 2.42–2.63 Å. In the second Rh site, Rh is bonded in a 6-coordinate geometry to two equivalent Er and four As atoms. There are a spread of Rh–As bond distances ranging from 2.41–2.64 Å. In the third Rh site, Rh is bonded to four As atoms to form distorted RhAs4 tetrahedra that share corners with four ErAs6Rh6 cuboctahedra, corners with seven RhAs4 tetrahedra, an edgeedge with one ErAs6Rh6 cuboctahedra, and edges with two equivalent RhAs4 tetrahedra. There are a spread of Rh–As bond distances ranging from 2.42–2.52 Å. In the fourth Rh site, Rh is bonded to four As atoms to form distorted RhAs4 tetrahedra that share corners with four ErAs6Rh6 cuboctahedra, corners with seven RhAs4 tetrahedra, an edgeedge with one ErAs6Rh6 cuboctahedra, and edges with two equivalent RhAs4 tetrahedra. There are a spread of Rh–As bond distances ranging from 2.46–2.62 Å. There are three inequivalent As sites. In the first As site, As is bonded in a 6-coordinate geometry to six Rh atoms. In the second As site, As is bonded in a 9-coordinate geometry to two equivalent Er and seven Rh atoms. In the third As site, As is bonded in a 9-coordinate geometry to two equivalent Er and seven Rh atoms.

36 MATERIALS SCIENCE↗