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DOE OSTI2020

Materials Data on Nd23Mg4Ir7 by Materials Project

Mg4Nd23Ir7 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to three equivalent Mg and nine Nd atoms to form face-sharing MgNd9Mg3 cuboctahedra. All Mg–Mg bond lengths are 3.15 Å. There are a spread of Mg–Nd bond distances ranging from 3.45–3.70 Å. In the second Mg site, Mg is bonded to three Mg and nine Nd atoms to form a mixture of face and corner-sharing MgNd9Mg3 cuboctahedra. Both Mg–Mg bond lengths are 3.20 Å. There are a spread of Mg–Nd bond distances ranging from 3.43–3.72 Å. There are nine inequivalent Nd sites. In the first Nd site, Nd is bonded in a distorted bent 150 degrees geometry to two Mg and two equivalent Ir atoms. Both Nd–Ir bond lengths are 2.90 Å. In the second Nd site, Nd is bonded in a distorted T-shaped geometry to three Ir atoms. There are two shorter (2.96 Å) and one longer (3.00 Å) Nd–Ir bond lengths. In the third Nd site, Nd is bonded in a bent 150 degrees geometry to two equivalent Mg and two Ir atoms. There are one shorter (2.84 Å) and one longer (2.91 Å) Nd–Ir bond lengths. In the fourth Nd site, Nd is bonded in a 3-coordinate geometry to three Mg and three Ir atoms. There are two shorter (2.91 Å) and one longer (2.92 Å) Nd–Ir bond lengths. In the fifth Nd site, Nd is bonded in a 3-coordinate geometry to one Mg and two equivalent Ir atoms. Both Nd–Ir bond lengths are 3.64 Å. In the sixth Nd site, Nd is bonded in a 3-coordinate geometry to three equivalent Ir atoms. All Nd–Ir bond lengths are 2.94 Å. In the seventh Nd site, Nd is bonded in a distorted water-like geometry to one Mg and four Ir atoms. There are two shorter (2.90 Å) and two longer (3.61 Å) Nd–Ir bond lengths. In the eighth Nd site, Nd is bonded in a 4-coordinate geometry to two equivalent Mg and two Ir atoms. There are one shorter (3.50 Å) and one longer (3.63 Å) Nd–Ir bond lengths. In the ninth Nd site, Nd is bonded in a 3-coordinate geometry to three equivalent Mg and three equivalent Ir atoms. All Nd–Ir bond lengths are 2.91 Å. There are three inequivalent Ir sites. In the first Ir site, Ir is bonded in a 6-coordinate geometry to nine Nd atoms. In the second Ir site, Ir is bonded in a 6-coordinate geometry to eight Nd atoms. In the third Ir site, Ir is bonded in a 6-coordinate geometry to nine Nd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn5B3Ir7 by Materials Project

Ir7Zn5B3 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. there are five inequivalent Ir sites. In the first Ir site, Ir is bonded in a 4-coordinate geometry to six Zn atoms. There are a spread of Ir–Zn bond distances ranging from 2.54–3.00 Å. In the second Ir site, Ir is bonded in a 4-coordinate geometry to two equivalent Zn and four B atoms. Both Ir–Zn bond lengths are 2.86 Å. There are two shorter (2.18 Å) and two longer (2.20 Å) Ir–B bond lengths. In the third Ir site, Ir is bonded in a 8-coordinate geometry to four equivalent Zn and four equivalent B atoms. All Ir–Zn bond lengths are 2.79 Å. All Ir–B bond lengths are 2.20 Å. In the fourth Ir site, Ir is bonded in a 12-coordinate geometry to ten Zn atoms. There are six shorter (2.63 Å) and four longer (2.66 Å) Ir–Zn bond lengths. In the fifth Ir site, Ir is bonded in a distorted body-centered cubic geometry to four equivalent Zn and four equivalent B atoms. All Ir–Zn bond lengths are 2.70 Å. All Ir–B bond lengths are 2.25 Å. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded in a 12-coordinate geometry to eight Ir and four Zn atoms. There are two shorter (2.62 Å) and two longer (2.82 Å) Zn–Zn bond lengths. In the second Zn site, Zn is bonded in a 6-coordinate geometry to six Ir and one Zn atom. In the third Zn site, Zn is bonded in a 6-coordinate geometry to six Ir and two equivalent Zn atoms. There are two inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to six Ir atoms. In the second B site, B is bonded in a distorted rectangular see-saw-like geometry to four equivalent Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti7B8(IrRh2)2 by Materials Project

Ti7B8(IrRh2)2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are seven inequivalent Ti sites. In the first Ti site, Ti is bonded to twelve B atoms to form face-sharing TiB12 cuboctahedra. All Ti–B bond lengths are 2.40 Å. In the second Ti site, Ti is bonded in a 11-coordinate geometry to four Ir, two equivalent Rh, and five B atoms. There are two shorter (2.69 Å) and two longer (2.89 Å) Ti–Ir bond lengths. Both Ti–Rh bond lengths are 2.72 Å. There are a spread of Ti–B bond distances ranging from 2.34–2.61 Å. In the third Ti site, Ti is bonded in a 11-coordinate geometry to two equivalent Ir, four Rh, and five B atoms. Both Ti–Ir bond lengths are 2.68 Å. There are two shorter (2.72 Å) and two longer (2.89 Å) Ti–Rh bond lengths. There are a spread of Ti–B bond distances ranging from 2.34–2.61 Å. In the fourth Ti site, Ti is bonded in a 11-coordinate geometry to two equivalent Ir, four Rh, and five B atoms. Both Ti–Ir bond lengths are 2.88 Å. There are two shorter (2.68 Å) and two longer (2.72 Å) Ti–Rh bond lengths. There are a spread of Ti–B bond distances ranging from 2.35–2.61 Å. In the fifth Ti site, Ti is bonded in a 11-coordinate geometry to two equivalent Ir, four Rh, and five B atoms. Both Ti–Ir bond lengths are 2.72 Å. There are two shorter (2.68 Å) and two longer (2.87 Å) Ti–Rh bond lengths. There are a spread of Ti–B bond distances ranging from 2.35–2.60 Å. In the sixth Ti site, Ti is bonded in a 11-coordinate geometry to six Rh and five B atoms. There are a spread of Ti–Rh bond distances ranging from 2.68–2.87 Å. There are a spread of Ti–B bond distances ranging from 2.35–2.60 Å. In the seventh Ti site, Ti is bonded in a 11-coordinate geometry to two equivalent Ir, four Rh, and five B atoms. Both Ti–Ir bond lengths are 2.72 Å. There are two shorter (2.68 Å) and two longer (2.87 Å) Ti–Rh bond lengths. There are a spread of Ti–B bond distances ranging from 2.35–2.60 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 2-coordinate geometry to six Ti, one Rh, and three B atoms. The Ir–Rh bond length is 2.80 Å. There are two shorter (2.24 Å) and one longer (2.39 Å) Ir–B bond lengths. In the second Ir site, Ir is bonded in a 12-coordinate geometry to six Ti, one Rh, and three B atoms. The Ir–Rh bond length is 2.81 Å. There are two shorter (2.24 Å) and one longer (2.38 Å) Ir–B bond lengths. There are four inequivalent Rh sites. In the first Rh site, Rh is bonded in a 12-coordinate geometry to six Ti and three B atoms. There are two shorter (2.25 Å) and one longer (2.39 Å) Rh–B bond lengths. In the second Rh site, Rh is bonded in a 10-coordinate geometry to six Ti, one Ir, and three B atoms. There are two shorter (2.24 Å) and one longer (2.40 Å) Rh–B bond lengths. In the third Rh site, Rh is bonded in a 10-coordinate geometry to six Ti, one Ir, and three B atoms. There are two shorter (2.24 Å) and one longer (2.40 Å) Rh–B bond lengths. In the fourth Rh site, Rh is bonded in a 9-coordinate geometry to six Ti and three B atoms. There are two shorter (2.24 Å) and one longer (2.40 Å) Rh–B bond lengths. There are eight inequivalent B sites. In the first B site, B is bonded in a 9-coordinate geometry to six Ti, one Rh, and two B atoms. Both B–B bond lengths are 1.79 Å. In the second B site, B is bonded in a 9-coordinate geometry to six Ti, one Rh, and two B atoms. Both B–B bond lengths are 1.79 Å. In the third B site, B is bonded in a 9-coordinate geometry to six Ti, one Rh, and two B atoms. Both B–B bond lengths are 1.79 Å. In the fourth B site, B is bonded in a 9-coordinate geometry to six Ti, one Ir, and two B atoms. In the fifth B site, B is bonded in a 9-coordinate geometry to six Ti, one Rh, and two B atoms. In the sixth B site, B is bonded in a 9-coordinate geometry to six Ti, one Ir, and two B atoms. In the seventh B site, B is bonded in a 9-coordinate geometry to three Ti, four Ir, and two equivalent Rh atoms. In the eighth B site, B is bonded in a 9-coordinate geometry to three Ti and six Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu5Sc5(Si5Ir2)4 by Materials Project

Lu5Sc5(Ir2Si5)4 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to eight Si+2.80- atoms to form distorted LuSi8 hexagonal bipyramids that share corners with four equivalent IrSi5 trigonal bipyramids, edges with four equivalent ScSi12 cuboctahedra, faces with two equivalent LuSi8 hexagonal bipyramids, and faces with four equivalent IrSi5 trigonal bipyramids. There are a spread of Lu–Si bond distances ranging from 2.84–3.05 Å. In the second Lu3+ site, Lu3+ is bonded to eight Si+2.80- atoms to form distorted LuSi8 hexagonal bipyramids that share corners with four equivalent IrSi5 trigonal bipyramids, edges with four equivalent ScSi12 cuboctahedra, faces with two equivalent LuSi8 hexagonal bipyramids, and faces with four equivalent IrSi5 trigonal bipyramids. There are a spread of Lu–Si bond distances ranging from 2.85–3.05 Å. In the third Lu3+ site, Lu3+ is bonded to eight Si+2.80- atoms to form distorted LuSi8 hexagonal bipyramids that share corners with four IrSi5 trigonal bipyramids, edges with four equivalent ScSi12 cuboctahedra, faces with two equivalent LuSi8 hexagonal bipyramids, and faces with four IrSi5 trigonal bipyramids. There are a spread of Lu–Si bond distances ranging from 2.85–3.05 Å. In the fourth Lu3+ site, Lu3+ is bonded in a 10-coordinate geometry to ten Si+2.80- atoms. There are a spread of Lu–Si bond distances ranging from 3.14–3.27 Å. There are three inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded in a 10-coordinate geometry to ten Si+2.80- atoms. There are a spread of Sc–Si bond distances ranging from 3.12–3.25 Å. In the second Sc3+ site, Sc3+ is bonded in a 10-coordinate geometry to ten Si+2.80- atoms. There are a spread of Sc–Si bond distances ranging from 3.11–3.24 Å. In the third Sc3+ site, Sc3+ is bonded to twelve Si+2.80- atoms to form distorted ScSi12 cuboctahedra that share corners with eight IrSi5 trigonal bipyramids, edges with eight LuSi8 hexagonal bipyramids, faces with two equivalent ScSi12 cuboctahedra, and faces with four IrSi5 trigonal bipyramids. There are a spread of Sc–Si bond distances ranging from 2.80–3.23 Å. There are four inequivalent Ir+3.25+ sites. In the first Ir+3.25+ site, Ir+3.25+ is bonded to five Si+2.80- atoms to form distorted IrSi5 trigonal bipyramids that share corners with two equivalent ScSi12 cuboctahedra, corners with two equivalent LuSi8 hexagonal bipyramids, corners with five IrSi5 trigonal bipyramids, a faceface with one ScSi12 cuboctahedra, and faces with two equivalent LuSi8 hexagonal bipyramids. There are a spread of Ir–Si bond distances ranging from 2.37–2.48 Å. In the second Ir+3.25+ site, Ir+3.25+ is bonded to five Si+2.80- atoms to form distorted IrSi5 trigonal bipyramids that share corners with two equivalent ScSi12 cuboctahedra, corners with two equivalent LuSi8 hexagonal bipyramids, corners with five IrSi5 trigonal bipyramids, a faceface with one ScSi12 cuboctahedra, and faces with two equivalent LuSi8 hexagonal bipyramids. There are a spread of Ir–Si bond distances ranging from 2.36–2.48 Å. In the third Ir+3.25+ site, Ir+3.25+ is bonded to five Si+2.80- atoms to form distorted IrSi5 trigonal bipyramids that share corners with two equivalent ScSi12 cuboctahedra, corners with two equivalent LuSi8 hexagonal bipyramids, corners with five IrSi5 trigonal bipyramids, a faceface with one ScSi12 cuboctahedra, and faces with two equivalent LuSi8 hexagonal bipyramids. There are a spread of Ir–Si bond distances ranging from 2.36–2.47 Å. In the fourth Ir+3.25+ site, Ir+3.25+ is bonded to five Si+2.80- atoms to form distorted IrSi5 trigonal bipyramids that share corners with two equivalent ScSi12 cuboctahedra, corners with two equivalent LuSi8 hexagonal bipyramids, corners with five IrSi5 trigonal bipyramids, a faceface with one ScSi12 cuboctahedra, and faces with two equivalent LuSi8 hexagonal bipyramids. There are a spread of Ir–Si bond distances ranging from 2.36–2.46 Å. There are eleven inequivalent Si+2.80- sites. In the first Si+2.80- site, Si+2.80- is bonded in a 2-coordinate geometry to two equivalent Lu3+, four equivalent Sc3+, two equivalent Ir+3.25+, and one Si+2.80- atom. The Si–Si bond length is 2.29 Å. In the second Si+2.80- site, Si+2.80- is bonded in a 2-coordinate geometry to two equivalent Lu3+, four equivalent Sc3+, two equivalent Ir+3.25+, and one Si+2.80- atom. In the third Si+2.80- site, Si+2.80- is bonded in a 2-coordinate geometry to four Lu3+, two equivalent Sc3+, two Ir+3.25+, and one Si+2.80- atom. The Si–Si bond length is 2.31 Å. In the fourth Si+2.80- site, Si+2.80- is bonded in a 2-coordinate geometry to two equivalent Lu3+, three Sc3+, and two Ir+3.25+ atoms. In the fifth Si+2.80- site, Si+2.80- is bonded in a 2-coordinate geometry to two equivalent Lu3+, three Sc3+, and two Ir+3.25+ atoms. In the sixth Si+2.80- site, Si+2.80- is bonded in a 2-coordinate geometry to two equivalent Lu3+, three Sc3+, and two Ir+3.25+ atoms. In the seventh Si+2.80- site, Si+2.80- is bonded in a 2-coordinate geometry to four Lu3+, one Sc3+, and two Ir+3.25+ atoms. In the eighth Si+2.80- site, Si+2.80- is bonded in a 2-coordinate geometry to two Lu3+, two equivalent Sc3+, two equivalent Ir+3.25+, and two Si+2.80- atoms. There are one shorter (2.65 Å) and one longer (2.68 Å) Si–Si bond lengths. In the ninth Si+2.80- site, Si+2.80- is bonded in a 2-coordinate geometry to one Lu3+, three Sc3+, two equivalent Ir+3.25+, and two Si+2.80- atoms. There are one shorter (2.67 Å) and one longer (2.68 Å) Si–Si bond lengths. In the tenth Si+2.80- site, Si+2.80- is bonded in a 2-coordinate geometry to one Lu3+, three Sc3+, two equivalent Ir+3.25+, and two Si+2.80- atoms. In the eleventh Si+2.80- site, Si+2.80- is bonded in a 2-coordinate geometry to one Lu3+, three Sc3+, two equivalent Ir+3.25+, and two Si+2.80- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy5Sc5(Si5Ir2)4 by Materials Project

Dy5Sc5(Ir2Si5)4 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in a distorted q4 geometry to ten Si+2.80- atoms. There are a spread of Dy–Si bond distances ranging from 3.16–3.22 Å. In the second Dy3+ site, Dy3+ is bonded in a 10-coordinate geometry to ten Si+2.80- atoms. There are a spread of Dy–Si bond distances ranging from 3.15–3.23 Å. In the third Dy3+ site, Dy3+ is bonded to twelve Si+2.80- atoms to form distorted DySi12 cuboctahedra that share corners with eight IrSi5 trigonal bipyramids, edges with eight ScSi8 hexagonal bipyramids, faces with two equivalent DySi12 cuboctahedra, and faces with four IrSi5 trigonal bipyramids. There are a spread of Dy–Si bond distances ranging from 2.86–3.25 Å. There are four inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to eight Si+2.80- atoms to form distorted ScSi8 hexagonal bipyramids that share corners with four equivalent IrSi5 trigonal bipyramids, edges with four equivalent DySi12 cuboctahedra, faces with two equivalent ScSi8 hexagonal bipyramids, and faces with four equivalent IrSi5 trigonal bipyramids. There are a spread of Sc–Si bond distances ranging from 2.83–2.99 Å. In the second Sc3+ site, Sc3+ is bonded to eight Si+2.80- atoms to form distorted ScSi8 hexagonal bipyramids that share corners with four equivalent IrSi5 trigonal bipyramids, edges with four equivalent DySi12 cuboctahedra, faces with two equivalent ScSi8 hexagonal bipyramids, and faces with four equivalent IrSi5 trigonal bipyramids. There are a spread of Sc–Si bond distances ranging from 2.83–2.99 Å. In the third Sc3+ site, Sc3+ is bonded to eight Si+2.80- atoms to form distorted ScSi8 hexagonal bipyramids that share corners with four IrSi5 trigonal bipyramids, edges with four equivalent DySi12 cuboctahedra, faces with two equivalent ScSi8 hexagonal bipyramids, and faces with four IrSi5 trigonal bipyramids. There are a spread of Sc–Si bond distances ranging from 2.83–3.00 Å. In the fourth Sc3+ site, Sc3+ is bonded in a distorted q4 geometry to ten Si+2.80- atoms. There are a spread of Sc–Si bond distances ranging from 3.14–3.21 Å. There are four inequivalent Ir+3.25+ sites. In the first Ir+3.25+ site, Ir+3.25+ is bonded to five Si+2.80- atoms to form distorted IrSi5 trigonal bipyramids that share corners with two equivalent DySi12 cuboctahedra, corners with two equivalent ScSi8 hexagonal bipyramids, corners with five IrSi5 trigonal bipyramids, a faceface with one DySi12 cuboctahedra, and faces with two equivalent ScSi8 hexagonal bipyramids. There are a spread of Ir–Si bond distances ranging from 2.38–2.47 Å. In the second Ir+3.25+ site, Ir+3.25+ is bonded to five Si+2.80- atoms to form distorted IrSi5 trigonal bipyramids that share corners with two equivalent DySi12 cuboctahedra, corners with two equivalent ScSi8 hexagonal bipyramids, corners with five IrSi5 trigonal bipyramids, a faceface with one DySi12 cuboctahedra, and faces with two equivalent ScSi8 hexagonal bipyramids. There are a spread of Ir–Si bond distances ranging from 2.38–2.45 Å. In the third Ir+3.25+ site, Ir+3.25+ is bonded to five Si+2.80- atoms to form distorted IrSi5 trigonal bipyramids that share corners with two equivalent DySi12 cuboctahedra, corners with two equivalent ScSi8 hexagonal bipyramids, corners with five IrSi5 trigonal bipyramids, a faceface with one DySi12 cuboctahedra, and faces with two equivalent ScSi8 hexagonal bipyramids. There are a spread of Ir–Si bond distances ranging from 2.38–2.46 Å. In the fourth Ir+3.25+ site, Ir+3.25+ is bonded to five Si+2.80- atoms to form distorted IrSi5 trigonal bipyramids that share corners with two equivalent DySi12 cuboctahedra, corners with two equivalent ScSi8 hexagonal bipyramids, corners with five IrSi5 trigonal bipyramids, a faceface with one DySi12 cuboctahedra, and faces with two equivalent ScSi8 hexagonal bipyramids. There are a spread of Ir–Si bond distances ranging from 2.38–2.47 Å. There are eleven inequivalent Si+2.80- sites. In the first Si+2.80- site, Si+2.80- is bonded in a 2-coordinate geometry to four equivalent Dy3+, two equivalent Sc3+, two equivalent Ir+3.25+, and one Si+2.80- atom. The Si–Si bond length is 2.36 Å. In the second Si+2.80- site, Si+2.80- is bonded in a 2-coordinate geometry to four equivalent Dy3+, two equivalent Sc3+, two equivalent Ir+3.25+, and one Si+2.80- atom. In the third Si+2.80- site, Si+2.80- is bonded in a 2-coordinate geometry to two equivalent Dy3+, four Sc3+, two Ir+3.25+, and one Si+2.80- atom. The Si–Si bond length is 2.34 Å. In the fourth Si+2.80- site, Si+2.80- is bonded in a 2-coordinate geometry to three Dy3+, two equivalent Sc3+, two Ir+3.25+, and one Si+2.80- atom. The Si–Si bond length is 2.39 Å. In the fifth Si+2.80- site, Si+2.80- is bonded in a 2-coordinate geometry to three Dy3+, two equivalent Sc3+, two Ir+3.25+, and one Si+2.80- atom. In the sixth Si+2.80- site, Si+2.80- is bonded in a 2-coordinate geometry to three Dy3+, two equivalent Sc3+, two Ir+3.25+, and one Si+2.80- atom. The Si–Si bond length is 2.39 Å. In the seventh Si+2.80- site, Si+2.80- is bonded in a 2-coordinate geometry to one Dy3+, four Sc3+, and two Ir+3.25+ atoms. In the eighth Si+2.80- site, Si+2.80- is bonded in a 2-coordinate geometry to two equivalent Dy3+, two Sc3+, two equivalent Ir+3.25+, and two Si+2.80- atoms. There are one shorter (2.78 Å) and one longer (2.79 Å) Si–Si bond lengths. In the ninth Si+2.80- site, Si+2.80- is bonded in a 2-coordinate geometry to three Dy3+, one Sc3+, two equivalent Ir+3.25+, and two Si+2.80- atoms. Both Si–Si bond lengths are 2.78 Å. In the tenth Si+2.80- site, Si+2.80- is bonded in a 2-coordinate geometry to three Dy3+, one Sc3+, two equivalent Ir+3.25+, and two Si+2.80- atoms. In the eleventh Si+2.80- site, Si+2.80- is bonded in a 2-coordinate geometry to three Dy3+, one Sc3+, two equivalent Ir+3.25+, and two Si+2.80- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn2BIr2 by Materials Project

Ir2Zn2B crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are four inequivalent Ir sites. In the first Ir site, Ir is bonded in a 9-coordinate geometry to seven Zn and two equivalent B atoms. There are a spread of Ir–Zn bond distances ranging from 2.61–2.78 Å. Both Ir–B bond lengths are 2.16 Å. In the second Ir site, Ir is bonded in a 2-coordinate geometry to eight Zn and two equivalent B atoms. There are four shorter (2.70 Å) and four longer (2.98 Å) Ir–Zn bond lengths. Both Ir–B bond lengths are 2.15 Å. In the third Ir site, Ir is bonded in a 8-coordinate geometry to four equivalent Zn and four equivalent B atoms. All Ir–Zn bond lengths are 2.71 Å. All Ir–B bond lengths are 2.23 Å. In the fourth Ir site, Ir is bonded in a 8-coordinate geometry to four Zn and four B atoms. There are two shorter (2.70 Å) and two longer (2.78 Å) Ir–Zn bond lengths. All Ir–B bond lengths are 2.22 Å. There are four inequivalent Zn sites. In the first Zn site, Zn is bonded to six Ir, five Zn, and one B atom to form a mixture of distorted face and corner-sharing ZnZn5BIr6 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.68–2.84 Å. The Zn–B bond length is 2.68 Å. In the second Zn site, Zn is bonded in a 1-coordinate geometry to five Ir, seven Zn, and one B atom. There are a spread of Zn–Zn bond distances ranging from 2.75–2.95 Å. The Zn–B bond length is 2.70 Å. In the third Zn site, Zn is bonded in a 4-coordinate geometry to eight Ir, four Zn, and two equivalent B atoms. Both Zn–Zn bond lengths are 2.84 Å. Both Zn–B bond lengths are 2.80 Å. In the fourth Zn site, Zn is bonded in a 12-coordinate geometry to four equivalent Ir and six Zn atoms. There are two inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to six Ir and two Zn atoms. In the second B site, B is bonded in a 6-coordinate geometry to six Ir and two equivalent Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y3Ir2 by Materials Project

Y3Ir2 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are five inequivalent Y sites. In the first Y site, Y is bonded in a 6-coordinate geometry to six Ir atoms. There are a spread of Y–Ir bond distances ranging from 2.90–3.48 Å. In the second Y site, Y is bonded in a 4-coordinate geometry to four Ir atoms. There are two shorter (2.73 Å) and two longer (2.84 Å) Y–Ir bond lengths. In the third Y site, Y is bonded in a 6-coordinate geometry to six Ir atoms. There are a spread of Y–Ir bond distances ranging from 2.87–3.24 Å. In the fourth Y site, Y is bonded in a tetrahedral geometry to four equivalent Ir atoms. All Y–Ir bond lengths are 2.91 Å. In the fifth Y site, Y is bonded in a 6-coordinate geometry to six Ir atoms. There are a spread of Y–Ir bond distances ranging from 2.78–3.44 Å. There are six inequivalent Ir sites. In the first Ir site, Ir is bonded in a 8-coordinate geometry to eight Y atoms. In the second Ir site, Ir is bonded in a 8-coordinate geometry to eight Y atoms. In the third Ir site, Ir is bonded in a body-centered cubic geometry to eight equivalent Y atoms. In the fourth Ir site, Ir is bonded in a 10-coordinate geometry to eight equivalent Y atoms. In the fifth Ir site, Ir is bonded in a 6-coordinate geometry to eight Y atoms. In the sixth Ir site, Ir is bonded in a 10-coordinate geometry to ten Y atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er3Ir2 by Materials Project

Er3Ir2 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 6-coordinate geometry to six Ir atoms. There are a spread of Er–Ir bond distances ranging from 2.87–3.45 Å. In the second Er site, Er is bonded in a 4-coordinate geometry to four Ir atoms. There are two shorter (2.70 Å) and two longer (2.82 Å) Er–Ir bond lengths. In the third Er site, Er is bonded in a 6-coordinate geometry to six Ir atoms. There are a spread of Er–Ir bond distances ranging from 2.84–3.20 Å. In the fourth Er site, Er is bonded in a tetrahedral geometry to four equivalent Ir atoms. All Er–Ir bond lengths are 2.88 Å. In the fifth Er site, Er is bonded in a 5-coordinate geometry to six Ir atoms. There are a spread of Er–Ir bond distances ranging from 2.76–3.42 Å. There are six inequivalent Ir sites. In the first Ir site, Ir is bonded in a 8-coordinate geometry to eight Er atoms. In the second Ir site, Ir is bonded in a 8-coordinate geometry to eight Er atoms. In the third Ir site, Ir is bonded in a body-centered cubic geometry to eight equivalent Er atoms. In the fourth Ir site, Ir is bonded in a 10-coordinate geometry to eight equivalent Er atoms. In the fifth Ir site, Ir is bonded in a 6-coordinate geometry to eight Er atoms. In the sixth Ir site, Ir is bonded in a 10-coordinate geometry to ten Er atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn6B6Ir11 by Materials Project

Ir11Zn6B6 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are four inequivalent Ir sites. In the first Ir site, Ir is bonded in a distorted body-centered cubic geometry to four equivalent Zn and four equivalent B atoms. All Ir–Zn bond lengths are 2.78 Å. All Ir–B bond lengths are 2.22 Å. In the second Ir site, Ir is bonded in a 4-coordinate geometry to four equivalent Zn and four equivalent B atoms. All Ir–Zn bond lengths are 2.85 Å. All Ir–B bond lengths are 2.22 Å. In the third Ir site, Ir is bonded in a 6-coordinate geometry to two equivalent Zn and four B atoms. Both Ir–Zn bond lengths are 2.72 Å. There are two shorter (2.18 Å) and two longer (2.23 Å) Ir–B bond lengths. In the fourth Ir site, Ir is bonded in a distorted body-centered cubic geometry to six Zn and two equivalent B atoms. There are a spread of Ir–Zn bond distances ranging from 2.67–2.70 Å. Both Ir–B bond lengths are 2.14 Å. There are four inequivalent Zn sites. In the first Zn site, Zn is bonded in a body-centered cubic geometry to eight equivalent Ir atoms. In the second Zn site, Zn is bonded to eight equivalent Ir and two equivalent B atoms to form distorted face-sharing ZnB2Ir8 cuboctahedra. Both Zn–B bond lengths are 2.64 Å. In the third Zn site, Zn is bonded in a 11-coordinate geometry to eight Ir, one Zn, and two equivalent B atoms. The Zn–Zn bond length is 2.56 Å. Both Zn–B bond lengths are 2.69 Å. In the fourth Zn site, Zn is bonded in a 12-coordinate geometry to six Ir atoms. There are two inequivalent B sites. In the first B site, B is bonded in a 7-coordinate geometry to six Ir and one Zn atom. In the second B site, B is bonded in a 6-coordinate geometry to six Ir and one Zn atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on VIr by Materials Project

IrV crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are five inequivalent V sites. In the first V site, V is bonded in a 12-coordinate geometry to one V and eight Ir atoms. The V–V bond length is 2.54 Å. There are a spread of V–Ir bond distances ranging from 2.57–2.73 Å. In the second V site, V is bonded in a 12-coordinate geometry to one V and eight Ir atoms. The V–V bond length is 2.55 Å. There are a spread of V–Ir bond distances ranging from 2.60–2.73 Å. In the third V site, V is bonded in a distorted body-centered cubic geometry to eight Ir atoms. There are a spread of V–Ir bond distances ranging from 2.54–2.60 Å. In the fourth V site, V is bonded in a 8-coordinate geometry to eight Ir atoms. There are a spread of V–Ir bond distances ranging from 2.58–2.64 Å. In the fifth V site, V is bonded to four V and eight Ir atoms to form a mixture of distorted corner and face-sharing VV4Ir8 cuboctahedra. Both V–V bond lengths are 2.78 Å. There are a spread of V–Ir bond distances ranging from 2.73–2.81 Å. There are six inequivalent Ir sites. In the first Ir site, Ir is bonded in a 8-coordinate geometry to eight V atoms. In the second Ir site, Ir is bonded in a 8-coordinate geometry to eight V atoms. In the third Ir site, Ir is bonded in a 8-coordinate geometry to eight V atoms. In the fourth Ir site, Ir is bonded in a 12-coordinate geometry to eight V atoms. In the fifth Ir site, Ir is bonded in a 12-coordinate geometry to eight V atoms. In the sixth Ir site, Ir is bonded in a 8-coordinate geometry to eight V atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb3Ir2 by Materials Project

Tb3Ir2 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are five inequivalent Tb sites. In the first Tb site, Tb is bonded in a 6-coordinate geometry to six Ir atoms. There are a spread of Tb–Ir bond distances ranging from 2.90–3.48 Å. In the second Tb site, Tb is bonded in a 4-coordinate geometry to four Ir atoms. There are two shorter (2.72 Å) and two longer (2.86 Å) Tb–Ir bond lengths. In the third Tb site, Tb is bonded in a 6-coordinate geometry to six Ir atoms. There are a spread of Tb–Ir bond distances ranging from 2.87–3.25 Å. In the fourth Tb site, Tb is bonded in a tetrahedral geometry to four equivalent Ir atoms. All Tb–Ir bond lengths are 2.91 Å. In the fifth Tb site, Tb is bonded in a 6-coordinate geometry to six Ir atoms. There are a spread of Tb–Ir bond distances ranging from 2.79–3.45 Å. There are six inequivalent Ir sites. In the first Ir site, Ir is bonded in a 8-coordinate geometry to eight Tb atoms. In the second Ir site, Ir is bonded in a 8-coordinate geometry to eight Tb atoms. In the third Ir site, Ir is bonded in a body-centered cubic geometry to eight equivalent Tb atoms. In the fourth Ir site, Ir is bonded in a 10-coordinate geometry to eight equivalent Tb atoms. In the fifth Ir site, Ir is bonded in a 6-coordinate geometry to eight Tb atoms. In the sixth Ir site, Ir is bonded in a 10-coordinate geometry to ten Tb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho3Ir2 by Materials Project

Ho3Ir2 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are five inequivalent Ho sites. In the first Ho site, Ho is bonded in a 6-coordinate geometry to six Ir atoms. There are a spread of Ho–Ir bond distances ranging from 2.88–3.46 Å. In the second Ho site, Ho is bonded in a 4-coordinate geometry to four Ir atoms. There are two shorter (2.71 Å) and two longer (2.83 Å) Ho–Ir bond lengths. In the third Ho site, Ho is bonded to six Ir atoms to form distorted HoIr6 octahedra that share an edgeedge with one HoIr6 octahedra and an edgeedge with one HoIr4 tetrahedra. There are a spread of Ho–Ir bond distances ranging from 2.85–3.21 Å. In the fourth Ho site, Ho is bonded to four equivalent Ir atoms to form edge-sharing HoIr4 tetrahedra. All Ho–Ir bond lengths are 2.89 Å. In the fifth Ho site, Ho is bonded in a 5-coordinate geometry to six Ir atoms. There are a spread of Ho–Ir bond distances ranging from 2.77–3.43 Å. There are six inequivalent Ir sites. In the first Ir site, Ir is bonded in a 8-coordinate geometry to eight Ho atoms. In the second Ir site, Ir is bonded in a 8-coordinate geometry to eight Ho atoms. In the third Ir site, Ir is bonded in a body-centered cubic geometry to eight equivalent Ho atoms. In the fourth Ir site, Ir is bonded in a 10-coordinate geometry to eight equivalent Ho atoms. In the fifth Ir site, Ir is bonded in a 6-coordinate geometry to eight Ho atoms. In the sixth Ir site, Ir is bonded in a 10-coordinate geometry to ten Ho atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy3Ir2 by Materials Project

Dy3Ir2 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are five inequivalent Dy sites. In the first Dy site, Dy is bonded in a 6-coordinate geometry to six Ir atoms. There are a spread of Dy–Ir bond distances ranging from 2.89–3.47 Å. In the second Dy site, Dy is bonded in a 4-coordinate geometry to four Ir atoms. There are two shorter (2.72 Å) and two longer (2.84 Å) Dy–Ir bond lengths. In the third Dy site, Dy is bonded to six Ir atoms to form distorted DyIr6 octahedra that share an edgeedge with one DyIr6 octahedra and an edgeedge with one DyIr4 tetrahedra. There are a spread of Dy–Ir bond distances ranging from 2.86–3.23 Å. In the fourth Dy site, Dy is bonded to four equivalent Ir atoms to form edge-sharing DyIr4 tetrahedra. All Dy–Ir bond lengths are 2.90 Å. In the fifth Dy site, Dy is bonded in a 5-coordinate geometry to six Ir atoms. There are a spread of Dy–Ir bond distances ranging from 2.78–3.45 Å. There are six inequivalent Ir sites. In the first Ir site, Ir is bonded in a 8-coordinate geometry to eight Dy atoms. In the second Ir site, Ir is bonded in a 8-coordinate geometry to eight Dy atoms. In the third Ir site, Ir is bonded in a body-centered cubic geometry to eight equivalent Dy atoms. In the fourth Ir site, Ir is bonded in a 10-coordinate geometry to eight equivalent Dy atoms. In the fifth Ir site, Ir is bonded in a 6-coordinate geometry to eight Dy atoms. In the sixth Ir site, Ir is bonded in a 10-coordinate geometry to ten Dy atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NiIr by Materials Project

IrNi 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 Ni atoms to form distorted IrNi6Ir6 cuboctahedra that share corners with twelve IrNi6Ir6 cuboctahedra, edges with twelve IrNi6Ir6 cuboctahedra, edges with twelve equivalent NiNi6Ir6 cuboctahedra, faces with six equivalent IrNi6Ir6 cuboctahedra, and faces with twelve equivalent NiNi6Ir6 cuboctahedra. All Ir–Ir bond lengths are 2.68 Å. All Ir–Ni bond lengths are 2.60 Å. In the second Ir site, Ir is bonded to six equivalent Ir and six Ni atoms to form distorted IrNi6Ir6 cuboctahedra that share corners with five equivalent NiNi10Ir6 cuboctahedra, corners with twelve IrNi6Ir6 cuboctahedra, edges with ten NiNi6Ir6 cuboctahedra, edges with twelve IrNi6Ir6 cuboctahedra, faces with six equivalent IrNi6Ir6 cuboctahedra, and faces with fifteen NiNi6Ir6 cuboctahedra. All Ir–Ir bond lengths are 2.68 Å. All Ir–Ni bond lengths are 2.60 Å. In the third Ir site, Ir is bonded to six equivalent Ir and six Ni atoms to form distorted IrNi6Ir6 cuboctahedra that share corners with five equivalent NiNi10Ir6 cuboctahedra, corners with twelve IrNi6Ir6 cuboctahedra, edges with ten NiNi6Ir6 cuboctahedra, edges with twelve IrNi6Ir6 cuboctahedra, faces with six equivalent IrNi6Ir6 cuboctahedra, and faces with fifteen NiNi6Ir6 cuboctahedra. All Ir–Ir bond lengths are 2.68 Å. All Ir–Ni bond lengths are 2.60 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to six Ir and six equivalent Ni atoms to form distorted NiNi6Ir6 cuboctahedra that share corners with twelve NiNi6Ir6 cuboctahedra, edges with twelve IrNi6Ir6 cuboctahedra, edges with twelve NiNi6Ir6 cuboctahedra, faces with six equivalent NiNi6Ir6 cuboctahedra, and faces with twelve IrNi6Ir6 cuboctahedra. All Ni–Ni bond lengths are 2.68 Å. In the second Ni site, Ni is bonded to six Ir and ten equivalent Ni atoms to form distorted NiNi10Ir6 cuboctahedra that share corners with ten IrNi6Ir6 cuboctahedra, corners with twelve NiNi6Ir6 cuboctahedra, edges with eight IrNi6Ir6 cuboctahedra, edges with sixteen NiNi6Ir6 cuboctahedra, faces with sixteen equivalent NiNi10Ir6 cuboctahedra, and faces with eighteen IrNi6Ir6 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.68–5.35 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on IrPt by Materials Project

PtIr 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 Pt atoms to form IrIr6Pt6 cuboctahedra that share corners with twelve IrIr6Pt6 cuboctahedra, edges with twelve IrIr6Pt6 cuboctahedra, edges with twelve equivalent PtIr6Pt6 cuboctahedra, faces with six equivalent IrIr6Pt6 cuboctahedra, and faces with twelve equivalent PtIr6Pt6 cuboctahedra. All Ir–Ir bond lengths are 2.78 Å. All Ir–Pt bond lengths are 2.77 Å. In the second Ir site, Ir is bonded to six equivalent Ir and six Pt atoms to form IrIr6Pt6 cuboctahedra that share corners with five equivalent PtIr6Pt10 cuboctahedra, corners with twelve IrIr6Pt6 cuboctahedra, edges with ten PtIr6Pt6 cuboctahedra, edges with twelve IrIr6Pt6 cuboctahedra, faces with six equivalent IrIr6Pt6 cuboctahedra, and faces with fifteen PtIr6Pt6 cuboctahedra. All Ir–Ir bond lengths are 2.78 Å. All Ir–Pt bond lengths are 2.77 Å. In the third Ir site, Ir is bonded to six equivalent Ir and six Pt atoms to form IrIr6Pt6 cuboctahedra that share corners with five equivalent PtIr6Pt10 cuboctahedra, corners with twelve IrIr6Pt6 cuboctahedra, edges with ten PtIr6Pt6 cuboctahedra, edges with twelve IrIr6Pt6 cuboctahedra, faces with six equivalent IrIr6Pt6 cuboctahedra, and faces with fifteen PtIr6Pt6 cuboctahedra. All Ir–Ir bond lengths are 2.78 Å. All Ir–Pt bond lengths are 2.77 Å. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded to six Ir and six equivalent Pt atoms to form PtIr6Pt6 cuboctahedra that share corners with twelve PtIr6Pt6 cuboctahedra, edges with twelve IrIr6Pt6 cuboctahedra, edges with twelve PtIr6Pt6 cuboctahedra, faces with six equivalent PtIr6Pt6 cuboctahedra, and faces with twelve IrIr6Pt6 cuboctahedra. All Pt–Pt bond lengths are 2.78 Å. In the second Pt site, Pt is bonded to six Ir and ten equivalent Pt atoms to form PtIr6Pt10 cuboctahedra that share corners with ten IrIr6Pt6 cuboctahedra, corners with twelve PtIr6Pt6 cuboctahedra, edges with eight IrIr6Pt6 cuboctahedra, edges with sixteen PtIr6Pt6 cuboctahedra, faces with sixteen equivalent PtIr6Pt10 cuboctahedra, and faces with eighteen IrIr6Pt6 cuboctahedra. There are a spread of Pt–Pt bond distances ranging from 2.78–5.57 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeIr3 by Materials Project

CeIr3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 12-coordinate geometry to twelve Ir atoms. There are a spread of Ce–Ir bond distances ranging from 3.06–3.35 Å. In the second Ce site, Ce is bonded in a distorted hexagonal planar geometry to eighteen Ir atoms. There are six shorter (3.08 Å) and twelve longer (3.45 Å) Ce–Ir bond lengths. There are four inequivalent Ir sites. In the first Ir site, Ir is bonded to five Ce and seven Ir atoms to form a mixture of distorted edge, face, and corner-sharing IrCe5Ir7 cuboctahedra. There are a spread of Ir–Ir bond distances ranging from 2.65–2.72 Å. In the second Ir site, Ir is bonded in a 12-coordinate geometry to three equivalent Ce and nine Ir atoms. All Ir–Ir bond lengths are 3.08 Å. In the third Ir site, Ir is bonded in a 12-coordinate geometry to three equivalent Ce and nine Ir atoms. In the fourth Ir site, Ir is bonded to six equivalent Ce and six equivalent Ir atoms to form IrCe6Ir6 cuboctahedra that share corners with twelve equivalent IrCe5Ir7 cuboctahedra, edges with six equivalent IrCe6Ir6 cuboctahedra, and faces with eighteen equivalent IrCe5Ir7 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2Sb4Ir3 by Materials Project

Ce2Ir3Sb4 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 1-coordinate geometry to eight Ir and nine Sb atoms. There are a spread of Ce–Ir bond distances ranging from 3.15–3.71 Å. There are a spread of Ce–Sb bond distances ranging from 3.34–3.83 Å. In the second Ce site, Ce is bonded in a 6-coordinate geometry to six Ir and nine Sb atoms. There are a spread of Ce–Ir bond distances ranging from 3.25–3.61 Å. There are a spread of Ce–Sb bond distances ranging from 3.23–3.82 Å. There are three inequivalent Ir sites. In the first Ir site, Ir is bonded in a 7-coordinate geometry to five Ce and five Sb atoms. There are a spread of Ir–Sb bond distances ranging from 2.64–2.71 Å. In the second Ir site, Ir is bonded in a 10-coordinate geometry to four Ce, two equivalent Ir, and four Sb atoms. Both Ir–Ir bond lengths are 3.01 Å. There are a spread of Ir–Sb bond distances ranging from 2.62–2.67 Å. In the third Ir site, Ir is bonded in a 5-coordinate geometry to five Ce and five Sb atoms. There are a spread of Ir–Sb bond distances ranging from 2.57–2.67 Å. There are four inequivalent Sb sites. In the first Sb site, Sb is bonded in a 3-coordinate geometry to five Ce and three Ir atoms. In the second Sb site, Sb is bonded in a 6-coordinate geometry to four Ce and three Ir atoms. In the third Sb site, Sb is bonded in a 6-coordinate geometry to five Ce and four Ir atoms. In the fourth Sb site, Sb is bonded in a 8-coordinate geometry to four Ce and four Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on IrPd by Materials Project

PdIr is Copper-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 Pd atoms to form IrIr6Pd6 cuboctahedra that share corners with twelve IrIr6Pd6 cuboctahedra, edges with twelve IrIr6Pd6 cuboctahedra, edges with twelve equivalent PdIr6Pd6 cuboctahedra, faces with six equivalent IrIr6Pd6 cuboctahedra, and faces with twelve equivalent PdIr6Pd6 cuboctahedra. All Ir–Ir bond lengths are 2.76 Å. All Ir–Pd bond lengths are 2.76 Å. In the second Ir site, Ir is bonded to six equivalent Ir and six Pd atoms to form IrIr6Pd6 cuboctahedra that share corners with five equivalent PdIr6Pd10 cuboctahedra, corners with twelve IrIr6Pd6 cuboctahedra, edges with ten PdIr6Pd6 cuboctahedra, edges with twelve IrIr6Pd6 cuboctahedra, faces with six equivalent IrIr6Pd6 cuboctahedra, and faces with fifteen PdIr6Pd6 cuboctahedra. All Ir–Ir bond lengths are 2.76 Å. All Ir–Pd bond lengths are 2.76 Å. In the third Ir site, Ir is bonded to six equivalent Ir and six Pd atoms to form IrIr6Pd6 cuboctahedra that share corners with five equivalent PdIr6Pd10 cuboctahedra, corners with twelve IrIr6Pd6 cuboctahedra, edges with ten PdIr6Pd6 cuboctahedra, edges with twelve IrIr6Pd6 cuboctahedra, faces with six equivalent IrIr6Pd6 cuboctahedra, and faces with fifteen PdIr6Pd6 cuboctahedra. All Ir–Ir bond lengths are 2.76 Å. All Ir–Pd bond lengths are 2.76 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded to six Ir and six equivalent Pd atoms to form PdIr6Pd6 cuboctahedra that share corners with twelve PdIr6Pd6 cuboctahedra, edges with twelve IrIr6Pd6 cuboctahedra, edges with twelve PdIr6Pd6 cuboctahedra, faces with six equivalent PdIr6Pd6 cuboctahedra, and faces with twelve IrIr6Pd6 cuboctahedra. All Pd–Pd bond lengths are 2.76 Å. In the second Pd site, Pd is bonded to six Ir and ten equivalent Pd atoms to form PdIr6Pd10 cuboctahedra that share corners with ten IrIr6Pd6 cuboctahedra, corners with twelve PdIr6Pd6 cuboctahedra, edges with eight IrIr6Pd6 cuboctahedra, edges with sixteen PdIr6Pd6 cuboctahedra, faces with sixteen equivalent PdIr6Pd10 cuboctahedra, and faces with eighteen IrIr6Pd6 cuboctahedra. There are a spread of Pd–Pd bond distances ranging from 2.76–5.52 Å.

36 MATERIALS SCIENCE↗