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DOE OSTI2020

Materials Data on MoIr4 by Materials Project

MoIr4 is alpha La-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Mo is bonded to six equivalent Mo and six equivalent Ir atoms to form MoMo6Ir6 cuboctahedra that share corners with six equivalent MoMo6Ir6 cuboctahedra, corners with six IrIr12 cuboctahedra, edges with six equivalent MoMo6Ir6 cuboctahedra, edges with eighteen IrMo3Ir9 cuboctahedra, faces with six equivalent MoMo6Ir6 cuboctahedra, and faces with twelve equivalent IrMo3Ir9 cuboctahedra. All Mo–Mo bond lengths are 2.75 Å. All Mo–Ir bond lengths are 2.75 Å. There are seven inequivalent Ir sites. In the first Ir site, Ir is bonded to three equivalent Mo and nine Ir atoms to form IrMo3Ir9 cuboctahedra that share corners with twelve IrMo3Ir9 cuboctahedra, edges with six equivalent MoMo6Ir6 cuboctahedra, edges with eighteen IrMo3Ir9 cuboctahedra, faces with six equivalent MoMo6Ir6 cuboctahedra, and faces with twelve IrMo3Ir9 cuboctahedra. There are six shorter (2.75 Å) and three longer (2.79 Å) Ir–Ir bond lengths. In the second Ir site, Ir is bonded to twelve Ir atoms to form IrIr12 cuboctahedra that share corners with three equivalent MoMo6Ir6 cuboctahedra, corners with nine IrMo3Ir9 cuboctahedra, edges with three equivalent MoMo6Ir6 cuboctahedra, edges with twenty-one IrMo3Ir9 cuboctahedra, and faces with eighteen IrMo3Ir9 cuboctahedra. There are three shorter (2.72 Å) and six longer (2.75 Å) Ir–Ir bond lengths. In the third Ir site, Ir is bonded to twelve Ir atoms to form IrIr12 cuboctahedra that share corners with three equivalent MoMo6Ir6 cuboctahedra, corners with nine IrMo3Ir9 cuboctahedra, edges with three equivalent MoMo6Ir6 cuboctahedra, edges with twenty-one IrMo3Ir9 cuboctahedra, and faces with eighteen IrMo3Ir9 cuboctahedra. There are six shorter (2.75 Å) and three longer (2.79 Å) Ir–Ir bond lengths. In the fourth Ir site, Ir is bonded to twelve Ir atoms to form IrIr12 cuboctahedra that share corners with three equivalent MoMo6Ir6 cuboctahedra, corners with nine IrIr12 cuboctahedra, edges with three equivalent MoMo6Ir6 cuboctahedra, edges with twenty-one IrIr12 cuboctahedra, and faces with eighteen IrIr12 cuboctahedra. There are a spread of Ir–Ir bond distances ranging from 2.72–2.79 Å. In the fifth Ir site, Ir is bonded to twelve Ir atoms to form IrIr12 cuboctahedra that share corners with three equivalent MoMo6Ir6 cuboctahedra, corners with fourteen IrIr12 cuboctahedra, edges with three equivalent MoMo6Ir6 cuboctahedra, edges with nineteen IrMo3Ir9 cuboctahedra, and faces with twenty-one IrMo3Ir9 cuboctahedra. There are a spread of Ir–Ir bond distances ranging from 2.72–2.79 Å. In the sixth Ir site, Ir is bonded to sixteen Ir atoms to form IrIr16 cuboctahedra that share corners with three equivalent MoMo6Ir6 cuboctahedra, corners with nineteen IrMo3Ir9 cuboctahedra, edges with three equivalent MoMo6Ir6 cuboctahedra, edges with twenty-one IrMo3Ir9 cuboctahedra, and faces with thirty-four IrIr12 cuboctahedra. There are a spread of Ir–Ir bond distances ranging from 2.75–5.50 Å. In the seventh Ir site, Ir is bonded to three equivalent Mo and nine Ir atoms to form IrMo3Ir9 cuboctahedra that share corners with seventeen IrMo3Ir9 cuboctahedra, edges with six equivalent MoMo6Ir6 cuboctahedra, edges with sixteen IrMo3Ir9 cuboctahedra, faces with six equivalent MoMo6Ir6 cuboctahedra, and faces with fifteen IrIr16 cuboctahedra. All Ir–Mo bond lengths are 2.75 Å. All Ir–Ir bond lengths are 2.75 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ir4W by Materials Project

WIr4 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. W is bonded to six equivalent W and six equivalent Ir atoms to form WIr6W6 cuboctahedra that share corners with six equivalent WIr6W6 cuboctahedra, corners with six IrIr12 cuboctahedra, edges with six equivalent WIr6W6 cuboctahedra, edges with eighteen IrIr9W3 cuboctahedra, faces with six equivalent WIr6W6 cuboctahedra, and faces with twelve equivalent IrIr9W3 cuboctahedra. All W–W bond lengths are 2.76 Å. All W–Ir bond lengths are 2.76 Å. There are seven inequivalent Ir sites. In the first Ir site, Ir is bonded to three equivalent W and nine Ir atoms to form IrIr9W3 cuboctahedra that share corners with twelve IrIr9W3 cuboctahedra, edges with six equivalent WIr6W6 cuboctahedra, edges with eighteen IrIr9W3 cuboctahedra, faces with six equivalent WIr6W6 cuboctahedra, and faces with twelve IrIr9W3 cuboctahedra. There are six shorter (2.76 Å) and three longer (2.80 Å) Ir–Ir bond lengths. In the second Ir site, Ir is bonded to twelve Ir atoms to form IrIr12 cuboctahedra that share corners with three equivalent WIr6W6 cuboctahedra, corners with nine IrIr9W3 cuboctahedra, edges with three equivalent WIr6W6 cuboctahedra, edges with twenty-one IrIr9W3 cuboctahedra, and faces with eighteen IrIr9W3 cuboctahedra. There are three shorter (2.72 Å) and six longer (2.76 Å) Ir–Ir bond lengths. In the third Ir site, Ir is bonded to twelve Ir atoms to form IrIr12 cuboctahedra that share corners with three equivalent WIr6W6 cuboctahedra, corners with nine IrIr9W3 cuboctahedra, edges with three equivalent WIr6W6 cuboctahedra, edges with twenty-one IrIr9W3 cuboctahedra, and faces with eighteen IrIr9W3 cuboctahedra. There are six shorter (2.76 Å) and three longer (2.80 Å) Ir–Ir bond lengths. In the fourth Ir site, Ir is bonded to twelve Ir atoms to form IrIr12 cuboctahedra that share corners with three equivalent WIr6W6 cuboctahedra, corners with nine IrIr9W3 cuboctahedra, edges with three equivalent WIr6W6 cuboctahedra, edges with twenty-one IrIr9W3 cuboctahedra, and faces with eighteen IrIr9W3 cuboctahedra. There are a spread of Ir–Ir bond distances ranging from 2.72–2.80 Å. In the fifth Ir site, Ir is bonded to twelve Ir atoms to form IrIr12 cuboctahedra that share corners with three equivalent WIr6W6 cuboctahedra, corners with nine IrIr9W3 cuboctahedra, edges with three equivalent WIr6W6 cuboctahedra, edges with twenty-one IrIr9W3 cuboctahedra, and faces with eighteen IrIr9W3 cuboctahedra. There are six shorter (2.76 Å) and three longer (2.80 Å) Ir–Ir bond lengths. In the sixth Ir site, Ir is bonded to twelve Ir atoms to form IrIr12 cuboctahedra that share corners with three equivalent WIr6W6 cuboctahedra, corners with nine IrIr9W3 cuboctahedra, edges with three equivalent WIr6W6 cuboctahedra, edges with twenty-one IrIr9W3 cuboctahedra, and faces with eighteen IrIr9W3 cuboctahedra. There are a spread of Ir–Ir bond distances ranging from 2.72–2.80 Å. In the seventh Ir site, Ir is bonded to twelve Ir atoms to form IrIr12 cuboctahedra that share corners with three equivalent WIr6W6 cuboctahedra, corners with nine IrIr9W3 cuboctahedra, edges with three equivalent WIr6W6 cuboctahedra, edges with twenty-one IrIr9W3 cuboctahedra, and faces with eighteen IrIr9W3 cuboctahedra. There are six shorter (2.76 Å) and three longer (2.80 Å) Ir–Ir bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho4Ge9Ir13 by Materials Project

Ho4Ir13Ge9 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are three inequivalent Ho sites. In the first Ho site, Ho is bonded in a 12-coordinate geometry to ten Ir and six Ge atoms. There are a spread of Ho–Ir bond distances ranging from 3.06–3.51 Å. All Ho–Ge bond lengths are 3.12 Å. In the second Ho site, Ho is bonded in a 12-coordinate geometry to ten Ir and six Ge atoms. There are a spread of Ho–Ir bond distances ranging from 3.16–3.53 Å. There are a spread of Ho–Ge bond distances ranging from 3.08–3.17 Å. In the third Ho site, Ho is bonded in a 12-coordinate geometry to twelve Ir and six Ge atoms. There are a spread of Ho–Ir bond distances ranging from 3.16–3.53 Å. There are two shorter (3.08 Å) and four longer (3.13 Å) Ho–Ge bond lengths. There are eight inequivalent Ir sites. In the first Ir site, Ir is bonded to four Ho and four Ge atoms to form a mixture of distorted corner and edge-sharing IrHo4Ge4 tetrahedra. There are two shorter (2.48 Å) and two longer (2.50 Å) Ir–Ge bond lengths. In the second Ir site, Ir is bonded in a 3-coordinate geometry to six Ho and three Ge atoms. There are two shorter (2.41 Å) and one longer (2.43 Å) Ir–Ge bond lengths. In the third Ir site, Ir is bonded in a 5-coordinate geometry to two equivalent Ho and five Ge atoms. There are one shorter (2.48 Å) and four longer (2.62 Å) Ir–Ge bond lengths. In the fourth Ir site, Ir is bonded in a 4-coordinate geometry to three Ho and four Ge atoms. There are two shorter (2.48 Å) and two longer (2.54 Å) Ir–Ge bond lengths. In the fifth Ir site, Ir is bonded in a 12-coordinate geometry to three Ho and four Ge atoms. There are a spread of Ir–Ge bond distances ranging from 2.45–2.58 Å. In the sixth Ir site, Ir is bonded to four Ho and four Ge atoms to form a mixture of distorted corner, edge, and face-sharing IrHo4Ge4 tetrahedra. There are a spread of Ir–Ge bond distances ranging from 2.47–2.50 Å. In the seventh Ir site, Ir is bonded in a 12-coordinate geometry to three equivalent Ho and four Ge atoms. There are a spread of Ir–Ge bond distances ranging from 2.43–2.63 Å. In the eighth Ir site, Ir is bonded in a 5-coordinate geometry to two Ho and five Ge atoms. There are one shorter (2.49 Å) and four longer (2.61 Å) Ir–Ge bond lengths. There are six inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to four Ho and five Ir atoms. In the second Ge site, Ge is bonded in a 2-coordinate geometry to two equivalent Ho and six Ir atoms. In the third Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Ho and seven Ir atoms. In the fourth Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Ho and seven Ir atoms. In the fifth Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Ho and five Ir atoms. In the sixth Ge site, Ge is bonded in a 2-coordinate geometry to two equivalent Ho and six Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er4Si9Ir13 by Materials Project

Er4Ir13Si9 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are three inequivalent Er sites. In the first Er site, Er is bonded in a 12-coordinate geometry to ten Ir and six Si atoms. There are a spread of Er–Ir bond distances ranging from 3.08–3.44 Å. There are a spread of Er–Si bond distances ranging from 3.06–3.13 Å. In the second Er site, Er is bonded in a 12-coordinate geometry to twelve Ir and six Si atoms. There are a spread of Er–Ir bond distances ranging from 3.07–3.45 Å. There are two shorter (3.04 Å) and four longer (3.08 Å) Er–Si bond lengths. In the third Er site, Er is bonded in a 12-coordinate geometry to ten Ir and six Si atoms. There are a spread of Er–Ir bond distances ranging from 3.02–3.43 Å. There are four shorter (3.07 Å) and two longer (3.08 Å) Er–Si bond lengths. There are eight inequivalent Ir sites. In the first Ir site, Ir is bonded to four Er and four Si atoms to form a mixture of distorted edge and corner-sharing IrEr4Si4 tetrahedra. There are two shorter (2.42 Å) and two longer (2.44 Å) Ir–Si bond lengths. In the second Ir site, Ir is bonded in a 5-coordinate geometry to two equivalent Er and five Si atoms. There are one shorter (2.38 Å) and four longer (2.55 Å) Ir–Si bond lengths. In the third Ir site, Ir is bonded in a 2-coordinate geometry to three equivalent Er and four Si atoms. There are a spread of Ir–Si bond distances ranging from 2.36–2.59 Å. In the fourth Ir site, Ir is bonded to four Er and four Si atoms to form a mixture of distorted edge, face, and corner-sharing IrEr4Si4 tetrahedra. There are a spread of Ir–Si bond distances ranging from 2.41–2.44 Å. In the fifth Ir site, Ir is bonded in a 4-coordinate geometry to three Er and four Si atoms. There are a spread of Ir–Si bond distances ranging from 2.38–2.53 Å. In the sixth Ir site, Ir is bonded in a 5-coordinate geometry to two Er and five Si atoms. There are one shorter (2.38 Å) and four longer (2.55 Å) Ir–Si bond lengths. In the seventh Ir site, Ir is bonded in a 4-coordinate geometry to three Er and four Si atoms. There are a spread of Ir–Si bond distances ranging from 2.40–2.49 Å. In the eighth Ir site, Ir is bonded in a 3-coordinate geometry to six Er and three Si atoms. There are two shorter (2.38 Å) and one longer (2.39 Å) Ir–Si bond lengths. There are six inequivalent Si sites. In the first Si site, Si is bonded in a 2-coordinate geometry to two equivalent Er, six Ir, and two equivalent Si atoms. Both Si–Si bond lengths are 2.79 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to two equivalent Er and seven Ir atoms. In the third Si site, Si is bonded in a 9-coordinate geometry to four Er and five Ir atoms. In the fourth Si site, Si is bonded in a 9-coordinate geometry to two equivalent Er and seven Ir atoms. In the fifth Si site, Si is bonded in a 2-coordinate geometry to two equivalent Er, six Ir, and two Si atoms. The Si–Si bond length is 2.79 Å. In the sixth Si site, Si is bonded in a 9-coordinate geometry to four equivalent Er and five Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm4Ge9Ir13 by Materials Project

Sm4Ir13Ge9 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are three inequivalent Sm sites. In the first Sm site, Sm is bonded in a 12-coordinate geometry to ten Ir and six Ge atoms. There are a spread of Sm–Ir bond distances ranging from 3.20–3.54 Å. There are a spread of Sm–Ge bond distances ranging from 3.12–3.21 Å. In the second Sm site, Sm is bonded in a 12-coordinate geometry to ten Ir and six Ge atoms. There are a spread of Sm–Ir bond distances ranging from 3.10–3.51 Å. There are two shorter (3.15 Å) and four longer (3.16 Å) Sm–Ge bond lengths. In the third Sm site, Sm is bonded in a 12-coordinate geometry to twelve Ir and six Ge atoms. There are a spread of Sm–Ir bond distances ranging from 3.19–3.54 Å. There are two shorter (3.12 Å) and four longer (3.15 Å) Sm–Ge bond lengths. There are eight inequivalent Ir sites. In the first Ir site, Ir is bonded in a 5-coordinate geometry to two Sm and five Ge atoms. There are a spread of Ir–Ge bond distances ranging from 2.48–2.63 Å. In the second Ir site, Ir is bonded in a 12-coordinate geometry to three equivalent Sm and four Ge atoms. There are a spread of Ir–Ge bond distances ranging from 2.45–2.63 Å. In the third Ir site, Ir is bonded in a 4-coordinate geometry to three Sm and four Ge atoms. There are a spread of Ir–Ge bond distances ranging from 2.46–2.58 Å. In the fourth Ir site, Ir is bonded to four Sm and four Ge atoms to form a mixture of distorted edge and corner-sharing IrSm4Ge4 tetrahedra. There are two shorter (2.50 Å) and two longer (2.51 Å) Ir–Ge bond lengths. In the fifth Ir site, Ir is bonded in a 3-coordinate geometry to six Sm and three Ge atoms. There are two shorter (2.44 Å) and one longer (2.46 Å) Ir–Ge bond lengths. In the sixth Ir site, Ir is bonded in a 5-coordinate geometry to two equivalent Sm and five Ge atoms. There are one shorter (2.48 Å) and four longer (2.63 Å) Ir–Ge bond lengths. In the seventh Ir site, Ir is bonded to four Sm and four Ge atoms to form a mixture of distorted edge, face, and corner-sharing IrSm4Ge4 tetrahedra. There are a spread of Ir–Ge bond distances ranging from 2.48–2.52 Å. In the eighth Ir site, Ir is bonded in a 4-coordinate geometry to three Sm and four Ge atoms. There are a spread of Ir–Ge bond distances ranging from 2.49–2.55 Å. There are six inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to four Sm and five Ir atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Sm and seven Ir atoms. In the third Ge site, Ge is bonded in a 10-coordinate geometry to two equivalent Sm and six Ir atoms. In the fourth Ge site, Ge is bonded in a 2-coordinate geometry to two equivalent Sm and six Ir atoms. In the fifth Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Sm and five Ir atoms. In the sixth Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Sm and seven Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La5P12Ir19 by Materials Project

La5Ir19P12 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 8-coordinate geometry to ten Ir and six P atoms. There are a spread of La–Ir bond distances ranging from 3.13–3.41 Å. There are two shorter (3.04 Å) and four longer (3.11 Å) La–P bond lengths. In the second La site, La is bonded in a 6-coordinate geometry to nine Ir and six equivalent P atoms. There are six shorter (3.19 Å) and three longer (3.20 Å) La–Ir bond lengths. All La–P bond lengths are 3.03 Å. There are five inequivalent Ir sites. In the first Ir site, Ir is bonded in a 9-coordinate geometry to six equivalent La and three equivalent P atoms. All Ir–P bond lengths are 2.34 Å. In the second Ir site, Ir is bonded in a distorted single-bond geometry to eight Ir and five P atoms. There are a spread of Ir–Ir bond distances ranging from 2.87–3.01 Å. There are one shorter (2.28 Å) and four longer (2.89 Å) Ir–P bond lengths. In the third Ir site, Ir is bonded in a 12-coordinate geometry to two equivalent La, six Ir, and four P atoms. All Ir–Ir bond lengths are 2.85 Å. There are two shorter (2.36 Å) and two longer (2.43 Å) Ir–P bond lengths. In the fourth Ir site, Ir is bonded in a 12-coordinate geometry to three La, five Ir, and four P atoms. Both Ir–Ir bond lengths are 2.87 Å. There are one shorter (2.44 Å) and three longer (2.45 Å) Ir–P bond lengths. In the fifth Ir site, Ir is bonded in a 12-coordinate geometry to three La, five Ir, and four P atoms. The Ir–Ir bond length is 2.87 Å. There are a spread of Ir–P bond distances ranging from 2.32–2.61 Å. There are three inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to four equivalent La and five Ir atoms. In the second P site, P is bonded in a 9-coordinate geometry to two equivalent La and seven Ir atoms. In the third P site, P is bonded in a 9-coordinate geometry to two equivalent La and seven Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca5P12Ir19 by Materials Project

Ca5Ir19P12 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 8-coordinate geometry to ten Ir and six P atoms. There are a spread of Ca–Ir bond distances ranging from 3.06–3.41 Å. There are two shorter (2.99 Å) and four longer (3.05 Å) Ca–P bond lengths. In the second Ca site, Ca is bonded in a 6-coordinate geometry to nine Ir and six equivalent P atoms. There are six shorter (3.14 Å) and three longer (3.17 Å) Ca–Ir bond lengths. All Ca–P bond lengths are 2.96 Å. There are five inequivalent Ir sites. In the first Ir site, Ir is bonded in a 9-coordinate geometry to six equivalent Ca and three equivalent P atoms. All Ir–P bond lengths are 2.29 Å. In the second Ir site, Ir is bonded in a 12-coordinate geometry to three Ca, five Ir, and four P atoms. There are a spread of Ir–Ir bond distances ranging from 2.82–2.96 Å. There are a spread of Ir–P bond distances ranging from 2.39–2.44 Å. In the third Ir site, Ir is bonded in a 12-coordinate geometry to three Ca, five Ir, and four P atoms. There are two shorter (2.84 Å) and one longer (2.87 Å) Ir–Ir bond lengths. There are a spread of Ir–P bond distances ranging from 2.28–2.61 Å. In the fourth Ir site, Ir is bonded in a 12-coordinate geometry to two equivalent Ca, six Ir, and four P atoms. Both Ir–Ir bond lengths are 2.98 Å. There are two shorter (2.36 Å) and two longer (2.42 Å) Ir–P bond lengths. In the fifth Ir site, Ir is bonded in a distorted single-bond geometry to eight Ir and five P atoms. There are one shorter (2.29 Å) and four longer (2.88 Å) Ir–P bond lengths. There are three inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to two equivalent Ca and seven Ir atoms. In the second P site, P is bonded in a 9-coordinate geometry to four equivalent Ca and five Ir atoms. In the third P site, P is bonded in a 9-coordinate geometry to two equivalent Ca and seven Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er5P12Ir19 by Materials Project

Er5Ir19P12 crystallizes in the trigonal P31m space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded in a 12-coordinate geometry to nine Ir and six equivalent P atoms. There are a spread of Er–Ir bond distances ranging from 3.10–3.22 Å. All Er–P bond lengths are 2.97 Å. In the second Er site, Er is bonded in a 2-coordinate geometry to ten Ir and six P atoms. There are a spread of Er–Ir bond distances ranging from 3.06–3.42 Å. There are a spread of Er–P bond distances ranging from 2.96–3.04 Å. There are five inequivalent Ir sites. In the first Ir site, Ir is bonded in a 9-coordinate geometry to six equivalent Er and three equivalent P atoms. All Ir–P bond lengths are 2.26 Å. In the second Ir site, Ir is bonded in a 12-coordinate geometry to three Er, five Ir, and four P atoms. There are a spread of Ir–Ir bond distances ranging from 2.81–3.01 Å. There are a spread of Ir–P bond distances ranging from 2.36–2.46 Å. In the third Ir site, Ir is bonded in a distorted single-bond geometry to eight Ir and five P atoms. There are a spread of Ir–Ir bond distances ranging from 2.84–3.01 Å. There are a spread of Ir–P bond distances ranging from 2.29–2.86 Å. In the fourth Ir site, Ir is bonded in a 12-coordinate geometry to two equivalent Er, six Ir, and four P atoms. There are a spread of Ir–P bond distances ranging from 2.37–2.40 Å. In the fifth Ir site, Ir is bonded in a 12-coordinate geometry to three Er, five Ir, and four P atoms. The Ir–Ir bond length is 2.93 Å. There are a spread of Ir–P bond distances ranging from 2.27–2.62 Å. There are three inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to two equivalent Er and seven Ir atoms. In the second P site, P is bonded in a 9-coordinate geometry to two equivalent Er and seven Ir atoms. In the third P site, P is bonded in a 9-coordinate geometry to four equivalent Er and five Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn6B5Ir11 by Materials Project

Ir11Zn6B5 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are six inequivalent Ir sites. In the first Ir site, Ir is bonded in a 4-coordinate geometry to four Zn and four B atoms. There are two shorter (2.81 Å) and two longer (2.82 Å) Ir–Zn bond lengths. There are two shorter (2.20 Å) and two longer (2.26 Å) Ir–B bond lengths. In the second 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 2.66–2.73 Å. Both Ir–B bond lengths are 2.15 Å. In the third 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 2.65–2.69 Å. Both Ir–B bond lengths are 2.20 Å. In the fourth Ir site, Ir is bonded in a 6-coordinate geometry to four Zn and four B atoms. There are two shorter (2.73 Å) and two longer (3.07 Å) Ir–Zn bond lengths. There are two shorter (2.22 Å) and two longer (2.23 Å) Ir–B bond lengths. In the fifth Ir site, Ir is bonded in a 2-coordinate geometry to four Zn and two equivalent B atoms. There are two shorter (2.67 Å) and two longer (2.86 Å) Ir–Zn bond lengths. Both Ir–B bond lengths are 2.14 Å. In the sixth Ir site, Ir is bonded in a 2-coordinate geometry to four equivalent Zn and two equivalent B atoms. All Ir–Zn bond lengths are 2.70 Å. Both Ir–B bond lengths are 2.11 Å. There are five inequivalent Zn sites. In the first 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 2.55 Å. Both Zn–B bond lengths are 2.67 Å. In the second Zn site, Zn is bonded in a 9-coordinate geometry to eight Ir and one Zn atom. In the third Zn site, Zn is bonded in a body-centered cubic geometry to eight Ir atoms. In the fourth Zn site, Zn is bonded in a distorted body-centered cubic geometry to eight Ir atoms. In the fifth Zn site, Zn is bonded in a 9-coordinate geometry to ten Ir, two equivalent Zn, and two B atoms. Both Zn–Zn bond lengths are 2.89 Å. There are one shorter (2.68 Å) and one longer (2.76 Å) Zn–B bond lengths. There are three inequivalent B sites. In the first B site, B is bonded in a 6-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. In the third 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 Yb5P12Ir19 by Materials Project

Yb5Ir19P12 crystallizes in the trigonal P31m space group. The structure is three-dimensional. there are two inequivalent Yb sites. In the first Yb site, Yb is bonded in a 6-coordinate geometry to nine Ir and six equivalent P atoms. There are a spread of Yb–Ir bond distances ranging from 3.12–3.17 Å. All Yb–P bond lengths are 2.96 Å. In the second Yb site, Yb is bonded in a 8-coordinate geometry to ten Ir and six P atoms. There are a spread of Yb–Ir bond distances ranging from 3.04–3.41 Å. There are a spread of Yb–P bond distances ranging from 2.97–3.04 Å. There are five inequivalent Ir sites. In the first Ir site, Ir is bonded in a distorted single-bond geometry to eight Ir and five P atoms. There are a spread of Ir–Ir bond distances ranging from 2.84–2.99 Å. There are one shorter (2.29 Å) and four longer (2.87 Å) Ir–P bond lengths. In the second Ir site, Ir is bonded in a 9-coordinate geometry to six equivalent Yb and three equivalent P atoms. All Ir–P bond lengths are 2.28 Å. In the third Ir site, Ir is bonded in a 12-coordinate geometry to three Yb, five Ir, and four P atoms. There are a spread of Ir–Ir bond distances ranging from 2.81–2.83 Å. There are a spread of Ir–P bond distances ranging from 2.38–2.44 Å. In the fourth Ir site, Ir is bonded in a 12-coordinate geometry to two equivalent Yb, six Ir, and four P atoms. There are a spread of Ir–P bond distances ranging from 2.37–2.41 Å. In the fifth Ir site, Ir is bonded in a 12-coordinate geometry to three Yb, five Ir, and four P atoms. The Ir–Ir bond length is 2.87 Å. There are a spread of Ir–P bond distances ranging from 2.27–2.61 Å. There are three inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to four equivalent Yb and five Ir atoms. In the second P site, P is bonded in a 9-coordinate geometry to two equivalent Yb and seven Ir atoms. In the third P site, P is bonded in a 9-coordinate geometry to two equivalent Yb and seven Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy5P12Ir19 by Materials Project

Dy5Ir19P12 crystallizes in the trigonal P31m space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded in a 12-coordinate geometry to nine Ir and six equivalent P atoms. There are six shorter (3.11 Å) and three longer (3.21 Å) Dy–Ir bond lengths. All Dy–P bond lengths are 2.98 Å. In the second Dy site, Dy is bonded in a 2-coordinate geometry to ten Ir and six P atoms. There are a spread of Dy–Ir bond distances ranging from 3.08–3.41 Å. There are a spread of Dy–P bond distances ranging from 2.96–3.05 Å. There are five inequivalent Ir sites. In the first Ir site, Ir is bonded in a 9-coordinate geometry to six equivalent Dy and three equivalent P atoms. All Ir–P bond lengths are 2.26 Å. In the second Ir site, Ir is bonded in a 12-coordinate geometry to three Dy, five Ir, and four P atoms. There are a spread of Ir–Ir bond distances ranging from 2.83–2.93 Å. There are a spread of Ir–P bond distances ranging from 2.27–2.62 Å. In the third Ir site, Ir is bonded in a distorted single-bond geometry to eight Ir and five P atoms. There are one shorter (3.01 Å) and three longer (3.02 Å) Ir–Ir bond lengths. There are a spread of Ir–P bond distances ranging from 2.28–2.87 Å. In the fourth Ir site, Ir is bonded in a 12-coordinate geometry to two equivalent Dy, six Ir, and four P atoms. There are two shorter (2.81 Å) and two longer (2.82 Å) Ir–Ir bond lengths. There are two shorter (2.37 Å) and two longer (2.41 Å) Ir–P bond lengths. In the fifth Ir site, Ir is bonded in a 12-coordinate geometry to three Dy, five Ir, and four P atoms. There are a spread of Ir–P bond distances ranging from 2.37–2.45 Å. There are three inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to two equivalent Dy and seven Ir atoms. In the second P site, P is bonded in a 9-coordinate geometry to two equivalent Dy and seven Ir atoms. In the third P site, P is bonded in a 9-coordinate geometry to four equivalent Dy and five Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc5P12Ir19 by Materials Project

Sc5Ir19P12 crystallizes in the trigonal P31m space group. The structure is three-dimensional. there are two inequivalent Sc sites. In the first Sc site, Sc is bonded in a 12-coordinate geometry to nine Ir and six equivalent P atoms. There are six shorter (3.05 Å) and three longer (3.24 Å) Sc–Ir bond lengths. All Sc–P bond lengths are 2.94 Å. In the second Sc site, Sc is bonded in a 12-coordinate geometry to ten Ir and six P atoms. There are a spread of Sc–Ir bond distances ranging from 3.02–3.44 Å. There are a spread of Sc–P bond distances ranging from 2.91–3.00 Å. There are five inequivalent Ir sites. In the first Ir site, Ir is bonded in a 12-coordinate geometry to two equivalent Sc, six Ir, and four P atoms. There are a spread of Ir–Ir bond distances ranging from 2.78–3.02 Å. There are a spread of Ir–P bond distances ranging from 2.37–2.39 Å. In the second Ir site, Ir is bonded in a 9-coordinate geometry to six equivalent Sc and three equivalent P atoms. All Ir–P bond lengths are 2.23 Å. In the third Ir site, Ir is bonded in a distorted single-bond geometry to eight Ir and five P atoms. There are a spread of Ir–Ir bond distances ranging from 2.81–3.05 Å. There are one shorter (2.29 Å) and four longer (2.84 Å) Ir–P bond lengths. In the fourth Ir site, Ir is bonded in a 12-coordinate geometry to three Sc, five Ir, and four P atoms. There are a spread of Ir–Ir bond distances ranging from 2.79–2.99 Å. There are a spread of Ir–P bond distances ranging from 2.24–2.63 Å. In the fifth Ir site, Ir is bonded in a 12-coordinate geometry to three Sc, five Ir, and four P atoms. There are a spread of Ir–P bond distances ranging from 2.31–2.46 Å. There are three inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to four equivalent Sc and five Ir atoms. In the second P site, P is bonded in a 9-coordinate geometry to two equivalent Sc and seven Ir atoms. In the third P site, P is bonded in a 9-coordinate geometry to two equivalent Sc and seven Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm5P12Ir19 by Materials Project

Tm5Ir19P12 crystallizes in the trigonal P31m space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded in a 12-coordinate geometry to nine Ir and six equivalent P atoms. There are six shorter (3.09 Å) and three longer (3.22 Å) Tm–Ir bond lengths. All Tm–P bond lengths are 2.97 Å. In the second Tm site, Tm is bonded in a 2-coordinate geometry to ten Ir and six P atoms. There are a spread of Tm–Ir bond distances ranging from 3.07–3.42 Å. There are two shorter (2.95 Å) and four longer (3.04 Å) Tm–P bond lengths. There are five inequivalent Ir sites. In the first Ir site, Ir is bonded in a 12-coordinate geometry to two equivalent Tm, six Ir, and four P atoms. There are a spread of Ir–Ir bond distances ranging from 2.81–3.02 Å. There are two shorter (2.37 Å) and two longer (2.40 Å) Ir–P bond lengths. In the second Ir site, Ir is bonded in a 9-coordinate geometry to six equivalent Tm and three equivalent P atoms. All Ir–P bond lengths are 2.25 Å. In the third Ir site, Ir is bonded in a 12-coordinate geometry to three Tm, five Ir, and four P atoms. There are a spread of Ir–Ir bond distances ranging from 2.82–3.02 Å. There are a spread of Ir–P bond distances ranging from 2.35–2.46 Å. In the fourth Ir site, Ir is bonded in a 12-coordinate geometry to three Tm, five Ir, and four P atoms. There are a spread of Ir–Ir bond distances ranging from 2.83–2.95 Å. There are a spread of Ir–P bond distances ranging from 2.26–2.63 Å. In the fifth Ir site, Ir is bonded in a distorted single-bond geometry to eight Ir and five P atoms. There are a spread of Ir–P bond distances ranging from 2.29–2.86 Å. There are three inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to two equivalent Tm and seven Ir atoms. In the second P site, P is bonded in a 9-coordinate geometry to two equivalent Tm and seven Ir atoms. In the third P site, P is bonded in a 9-coordinate geometry to four equivalent Tm and five Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Te8Ir3 by Materials Project

Ir3Te8 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent Ir+3.33+ sites. In the first Ir+3.33+ site, Ir+3.33+ is bonded to six Te+1.25- atoms to form corner-sharing IrTe6 octahedra. The corner-sharing octahedra tilt angles range from 62–64°. There are a spread of Ir–Te bond distances ranging from 2.67–2.73 Å. In the second Ir+3.33+ site, Ir+3.33+ is bonded to six Te+1.25- atoms to form corner-sharing IrTe6 octahedra. The corner-sharing octahedra tilt angles range from 62–64°. There are four shorter (2.70 Å) and two longer (2.74 Å) Ir–Te bond lengths. In the third Ir+3.33+ site, Ir+3.33+ is bonded to six Te+1.25- atoms to form corner-sharing IrTe6 octahedra. The corner-sharing octahedra tilt angles range from 62–64°. There are a spread of Ir–Te bond distances ranging from 2.68–2.72 Å. In the fourth Ir+3.33+ site, Ir+3.33+ is bonded to six Te+1.25- atoms to form corner-sharing IrTe6 octahedra. The corner-sharing octahedra tilt angles range from 62–64°. There are a spread of Ir–Te bond distances ranging from 2.68–2.73 Å. In the fifth Ir+3.33+ site, Ir+3.33+ is bonded to six Te+1.25- atoms to form corner-sharing IrTe6 octahedra. The corner-sharing octahedra tilt angles range from 62–64°. There are a spread of Ir–Te bond distances ranging from 2.67–2.71 Å. In the sixth Ir+3.33+ site, Ir+3.33+ is bonded to six Te+1.25- atoms to form corner-sharing IrTe6 octahedra. The corner-sharing octahedra tilt angles range from 62–64°. There are a spread of Ir–Te bond distances ranging from 2.67–2.71 Å. There are twelve inequivalent Te+1.25- sites. In the first Te+1.25- site, Te+1.25- is bonded in a 2-coordinate geometry to two Ir+3.33+ atoms. In the second Te+1.25- site, Te+1.25- is bonded in a 1-coordinate geometry to one Ir+3.33+ and one Te+1.25- atom. The Te–Te bond length is 2.88 Å. In the third Te+1.25- site, Te+1.25- is bonded in a 2-coordinate geometry to two Ir+3.33+ and one Te+1.25- atom. The Te–Te bond length is 2.92 Å. In the fourth Te+1.25- site, Te+1.25- is bonded in a 4-coordinate geometry to three Ir+3.33+ and one Te+1.25- atom. The Te–Te bond length is 2.94 Å. In the fifth Te+1.25- site, Te+1.25- is bonded in a 2-coordinate geometry to two Ir+3.33+ and one Te+1.25- atom. In the sixth Te+1.25- site, Te+1.25- is bonded in a 4-coordinate geometry to three Ir+3.33+ and one Te+1.25- atom. In the seventh Te+1.25- site, Te+1.25- is bonded in a 2-coordinate geometry to two Ir+3.33+ atoms. In the eighth Te+1.25- site, Te+1.25- is bonded in a 4-coordinate geometry to three Ir+3.33+ and one Te+1.25- atom. In the ninth Te+1.25- site, Te+1.25- is bonded in a 2-coordinate geometry to two Ir+3.33+ and one Te+1.25- atom. The Te–Te bond length is 2.91 Å. In the tenth Te+1.25- site, Te+1.25- is bonded in a 2-coordinate geometry to two Ir+3.33+ atoms. In the eleventh Te+1.25- site, Te+1.25- is bonded in a 2-coordinate geometry to two Ir+3.33+ atoms. In the twelfth Te+1.25- site, Te+1.25- is bonded in a 4-coordinate geometry to three Ir+3.33+ and one Te+1.25- atom. The Te–Te bond length is 2.93 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ReIr3 by Materials Project

ReIr3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Re is bonded to six equivalent Re and six equivalent Ir atoms to form ReRe6Ir6 cuboctahedra that share corners with six equivalent ReRe6Ir6 cuboctahedra, corners with six equivalent IrIr12 cuboctahedra, edges with six equivalent ReRe6Ir6 cuboctahedra, edges with eighteen IrRe3Ir9 cuboctahedra, faces with six equivalent ReRe6Ir6 cuboctahedra, and faces with twelve equivalent IrRe3Ir9 cuboctahedra. All Re–Re bond lengths are 2.74 Å. All Re–Ir bond lengths are 2.72 Å. There are five inequivalent Ir sites. In the first Ir site, Ir is bonded to three equivalent Re and nine Ir atoms to form IrRe3Ir9 cuboctahedra that share corners with twelve equivalent IrRe3Ir9 cuboctahedra, edges with six equivalent ReRe6Ir6 cuboctahedra, edges with eighteen IrRe3Ir9 cuboctahedra, faces with six equivalent ReRe6Ir6 cuboctahedra, and faces with twelve IrRe3Ir9 cuboctahedra. There are six shorter (2.74 Å) and three longer (2.78 Å) Ir–Ir bond lengths. In the second Ir site, Ir is bonded to twelve Ir atoms to form IrIr12 cuboctahedra that share corners with six equivalent ReRe6Ir6 cuboctahedra, corners with six equivalent IrIr12 cuboctahedra, edges with six equivalent ReRe6Ir6 cuboctahedra, edges with eighteen IrRe3Ir9 cuboctahedra, and faces with eighteen IrRe3Ir9 cuboctahedra. All Ir–Ir bond lengths are 2.74 Å. In the third Ir site, Ir is bonded to three equivalent Re and nine Ir atoms to form IrRe3Ir9 cuboctahedra that share corners with seventeen IrRe3Ir9 cuboctahedra, edges with six equivalent ReRe6Ir6 cuboctahedra, edges with sixteen IrRe3Ir9 cuboctahedra, faces with six equivalent ReRe6Ir6 cuboctahedra, and faces with fifteen IrRe3Ir9 cuboctahedra. All Ir–Re bond lengths are 2.72 Å. There are six shorter (2.74 Å) and three longer (2.78 Å) Ir–Ir bond lengths. In the fourth Ir site, Ir is bonded to sixteen Ir atoms to form IrIr16 cuboctahedra that share corners with six equivalent ReRe6Ir6 cuboctahedra, corners with sixteen IrRe3Ir9 cuboctahedra, edges with six equivalent ReRe6Ir6 cuboctahedra, edges with eighteen IrRe3Ir9 cuboctahedra, and faces with thirty-four IrRe3Ir9 cuboctahedra. There are a spread of Ir–Ir bond distances ranging from 2.74–5.49 Å. In the fifth Ir site, Ir is bonded to three equivalent Re and nine Ir atoms to form IrRe3Ir9 cuboctahedra that share corners with seventeen IrRe3Ir9 cuboctahedra, edges with six equivalent ReRe6Ir6 cuboctahedra, edges with sixteen IrRe3Ir9 cuboctahedra, faces with six equivalent ReRe6Ir6 cuboctahedra, and faces with fifteen IrIr16 cuboctahedra. All Ir–Re bond lengths are 2.72 Å. All Ir–Ir bond lengths are 2.74 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi34Ir3Br37 by Materials Project

Bi34Ir3Br37 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one bismuth molecule and one Ir3Bi33Br37 sheet oriented in the (0, 0, 1) direction. In the Ir3Bi33Br37 sheet, there are three inequivalent Ir sites. In the first Ir site, Ir is bonded in an octahedral geometry to six Bi atoms. There are five shorter (2.72 Å) and one longer (2.73 Å) Ir–Bi bond lengths. In the second Ir site, Ir is bonded in an octahedral geometry to six Bi atoms. There are a spread of Ir–Bi bond distances ranging from 2.70–2.73 Å. In the third Ir site, Ir is bonded in an octahedral geometry to six Bi atoms. There are a spread of Ir–Bi bond distances ranging from 2.71–2.73 Å. There are thirty-three inequivalent Bi sites. In the first Bi site, Bi is bonded in a distorted single-bond geometry to one Bi and one Br atom. The Bi–Bi bond length is 3.11 Å. The Bi–Br bond length is 3.20 Å. In the second Bi site, Bi is bonded in a distorted single-bond geometry to one Br atom. The Bi–Br bond length is 3.14 Å. In the third Bi site, Bi is bonded in a 4-coordinate geometry to one Bi atom. The Bi–Bi bond length is 3.19 Å. In the fourth Bi site, Bi is bonded to one Ir and four Br atoms to form a mixture of edge and corner-sharing BiIrBr4 square pyramids. There are a spread of Bi–Br bond distances ranging from 2.96–3.07 Å. In the fifth Bi site, Bi is bonded to one Ir and four Br atoms to form a mixture of edge and corner-sharing BiIrBr4 square pyramids. There are a spread of Bi–Br bond distances ranging from 2.96–3.03 Å. In the sixth Bi site, Bi is bonded in a 4-coordinate geometry to four Bi atoms. There are a spread of Bi–Bi bond distances ranging from 3.10–3.19 Å. In the seventh Bi site, Bi is bonded in a distorted single-bond geometry to one Bi and one Br atom. The Bi–Bi bond length is 3.19 Å. The Bi–Br bond length is 3.31 Å. In the eighth Bi site, Bi is bonded in a distorted single-bond geometry to three Bi and one Br atom. There are two shorter (3.03 Å) and one longer (3.11 Å) Bi–Bi bond lengths. The Bi–Br bond length is 3.28 Å. In the ninth Bi site, Bi is bonded to one Ir and four Br atoms to form a mixture of edge and corner-sharing BiIrBr4 square pyramids. There are a spread of Bi–Br bond distances ranging from 2.96–3.02 Å. In the tenth Bi site, Bi is bonded to one Ir and four Br atoms to form a mixture of edge and corner-sharing BiIrBr4 square pyramids. There are a spread of Bi–Br bond distances ranging from 2.95–3.04 Å. In the eleventh Bi site, Bi is bonded to one Ir and four Br atoms to form a mixture of edge and corner-sharing BiIrBr4 square pyramids. There are a spread of Bi–Br bond distances ranging from 2.94–3.06 Å. In the twelfth Bi site, Bi is bonded in a distorted rectangular see-saw-like geometry to three Bi and one Br atom. Both Bi–Bi bond lengths are 3.03 Å. The Bi–Br bond length is 3.47 Å. In the thirteenth Bi site, Bi is bonded in a 2-coordinate geometry to one Bi atom. In the fourteenth Bi site, Bi is bonded in a 3-coordinate geometry to three Bi atoms. The Bi–Bi bond length is 3.03 Å. In the fifteenth Bi site, Bi is bonded in a 4-coordinate geometry to four Bi atoms. The Bi–Bi bond length is 3.30 Å. In the sixteenth Bi site, Bi is bonded to one Ir and four Br atoms to form a mixture of edge and corner-sharing BiIrBr4 square pyramids. There are a spread of Bi–Br bond distances ranging from 2.95–3.01 Å. In the seventeenth Bi site, Bi is bonded to one Ir and four Br atoms to form a mixture of edge and corner-sharing BiIrBr4 square pyramids. There are a spread of Bi–Br bond distances ranging from 2.97–3.02 Å. In the eighteenth Bi site, Bi is bonded to one Ir and five Br atoms to form distorted BiIrBr5 pentagonal pyramids that share a cornercorner with one BiIrBr4 square pyramid, edges with two BiIrBr4 square pyramids, a faceface with one BiIrBr5 pentagonal pyramid, and a faceface with one BiIrBr4 square pyramid. There are a spread of Bi–Br bond distances ranging from 2.96–3.28 Å. In the nineteenth Bi site, Bi is bonded in a distorted single-bond geometry to one Bi and one Br atom. The Bi–Br bond length is 3.06 Å. In the twentieth Bi site, Bi is bonded to one Ir and four Br atoms to form BiIrBr4 square pyramids that share a cornercorner with one BiIrBr5 pentagonal pyramid, an edgeedge with one BiIrBr5 pentagonal pyramid, and edges with three BiIrBr4 square pyramids. There are a spread of Bi–Br bond distances ranging from 2.97–3.09 Å. In the twenty-first Bi site, Bi is bonded to one Ir and five Br atoms to form distorted BiIrBr5 pentagonal pyramids that share a cornercorner with one BiIrBr4 square pyramid, edges with three BiIrBr4 square pyramids, and a faceface with one BiIrBr5 pentagonal pyramid. There are a spread of Bi–Br bond distances ranging from 3.05–3.40 Å. In the twenty-second Bi site, Bi is bonded to one Ir and four Br atoms to form BiIrBr4 square pyramids that share a cornercorner with one BiIrBr5 pentagonal pyramid, an edgeedge with one BiIrBr5 pentagonal pyramid, and edges with three BiIrBr4 square pyramids. There are a spread of Bi–Br bond distances ranging from 2.98–3.11 Å. In the twenty-third Bi site, Bi is bonded to one Ir and four Br atoms to form a mixture of edge and corner-sharing BiIrBr4 square pyramids. There are a spread of Bi–Br bond distances ranging from 2.98–3.05 Å. In the twenty-fourth Bi site, Bi is bonded to one Ir and four Br atoms to form a mixture of edge and corner-sharing BiIrBr4 square pyramids. There are two shorter (2.99 Å) and two longer (3.01 Å) Bi–Br bond lengths. In the twenty-fifth Bi site, Bi is bonded to one Ir and four Br atoms to form a mixture of edge and corner-sharing BiIrBr4 square pyramids. There are a spread of Bi–Br bond distances ranging from 2.96–3.02 Å. In the twenty-sixth Bi site, Bi is bonded in a 3-coordinate geometry to three Bi atoms. The Bi–Bi bond length is 3.02 Å. In the twenty-seventh Bi site, Bi is bonded in a 3-coordinate geometry to three Bi atoms. In the twenty-eighth Bi site, Bi is bonded to one Ir and four Br atoms to form BiIrBr4 square pyramids that share a cornercorner with one BiIrBr4 square pyramid, edges with two BiIrBr5 pentagonal pyramids, and edges with two BiIrBr4 square pyramids. There are a spread of Bi–Br bond distances ranging from 2.95–3.10 Å. In the twenty-ninth Bi site, Bi is bonded to one Ir and four Br atoms to form distorted BiIrBr4 square pyramids that share a cornercorner with one BiIrBr4 square pyramid, an edgeedge with one BiIrBr5 pentagonal pyramid, edges with two BiIrBr4 square pyramids, and a faceface with one BiIrBr5 pentagonal pyramid. There are a spread of Bi–Br bond distances ranging from 2.97–3.15 Å. In the thirtieth Bi site, Bi is bonded to one Ir and four Br atoms to form a mixture of edge and corner-sharing BiIrBr4 square pyramids. There are a spread of Bi–Br bond distances ranging from 2.96–3.02 Å. In the thirty-first Bi site, Bi is bonded in a distorted single-bond geometry to one Bi and one Br atom. The Bi–Br bond length is 2.91 Å. In the thirty-second Bi site, Bi is bonded to one Ir and four Br atoms to form a mixture of edge and corner-sharing BiIrBr4 square pyramids. There are a spread of Bi–Br bond distances ranging from 2.95–3.09 Å. In the thirty-third Bi site, Bi is bonded in a distorted single-bond geometry to one Bi and one Br atom. The Bi–Br bond length is 3.21 Å. There are thirty-seven inequivalent Br sites. In the first Br site, Br is bonded in an L-shaped geometry to two Bi atoms. In the second Br site, Br is bonded in a 3-coordinate geometry to three Bi atoms. In the third Br site, Br is bonded in a 3-coordinate geometry to two Bi atoms. In the fourth Br site, Br is bonded in an L-shaped geometry to two Bi atoms. In the fifth Br site, Br is bonded in a distorted single-bond geometry to two Bi atoms. In the sixth Br site, Br is bonded in an L-shaped geometry to two Bi atoms. In the seventh Br site, Br is bonded in an L-shaped geometry to two Bi atoms. In the eighth Br site, Br is bonded in an L-shaped geometry to two Bi atoms. In the ninth Br site, Br is bonded in a distorted L-shaped geometry to three Bi atoms. In the tenth Br site, Br is bonded in an L-shaped geometry to two Bi atoms. In the eleventh Br site, Br is bonded in a distorted trigonal non-coplanar geometry to three Bi atoms. In the twelfth Br site, Br is bonded in an L-shaped geometry to two Bi atoms. In the thirteenth Br site, Br is bonded in an L-shaped geometry to two Bi atoms. In the fourteenth Br site, Br is bonded in an L-shaped geometry to two Bi atoms. In the fifteenth Br site, Br is bonded in a distorted L-shaped geometry to two Bi atoms. In the sixteenth Br site, Br is bonded in an L-shaped geometry to two Bi atoms. In the seventeenth Br site, Br is bonded in an L-shaped geometry to two Bi atoms. In the eighteenth Br site, Br is bonded in an L-shaped geometry to two Bi atoms. In the nineteenth Br site, Br is bonded in an L-shaped geometry to two Bi atoms. In the twentieth Br site, Br is bonded in an L-shaped geometry to two Bi atoms. In the twenty-first Br site, Br is bonded in an L-shaped geometry to two Bi atoms. In the twenty-second Br site, Br is bonded in a trigonal non-coplanar geometry to three Bi atoms. In the twenty-third Br site, Br is bonded in an L-shaped geometry to two Bi atoms. In the twenty-fourth Br site, Br is bonded in an L-shaped geometry to two Bi atoms. In the twenty-fifth Br site, Br is bonded in an L-shaped geometry to two Bi atoms. In the twenty-sixth Br site, Br is bonded in an L-shaped geometry to two Bi atoms. In the twenty-seventh Br site, Br is bonded in a distorted L-shaped geometry to two Bi atoms. In the twenty-eighth Br site, Br is bonded in an L-shaped geometry to two Bi atoms. In the twenty-ninth Br site, Br is bonded in a trigonal non-coplanar geometry to three Bi atoms. In the thirtieth Br site, Br is bonded in an L-shaped geometry to two Bi atoms. In the thirty-first Br site, Br is bonded in an L-shaped geometry to two Bi atoms. In the thirty-second Br site, Br is bonded in an L-shaped geometry to two Bi atoms. In the thirty-third Br site, Br is bonded in a distorted trigonal non-coplanar geometry to three Bi atoms. In the thirty-fourth Br site, Br is bonded in an L-shaped geometry to two Bi atoms. In the thirty-fifth Br site, Br is bonded in an L-shaped geometry to two Bi atoms. In the thirty-sixth Br site, Br is bonded in a trigonal non-coplanar geometry to three Bi atoms. In the thirty-seventh Br site, Br is bonded in a distorted trigonal planar geometry to three Bi atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2In13Ir4 by Materials Project

Ba2Ir4In13 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 11-coordinate geometry to four Ir and twelve In atoms. There are two shorter (3.80 Å) and two longer (4.03 Å) Ba–Ir bond lengths. There are a spread of Ba–In bond distances ranging from 3.64–4.08 Å. In the second Ba site, Ba is bonded in a 12-coordinate geometry to thirteen In atoms. There are a spread of Ba–In bond distances ranging from 3.45–3.90 Å. There are four inequivalent Ir sites. In the first Ir site, Ir is bonded in a 9-coordinate geometry to nine In atoms. There are a spread of Ir–In bond distances ranging from 2.63–2.94 Å. In the second Ir site, Ir is bonded in a 7-coordinate geometry to two equivalent Ba and seven In atoms. There are a spread of Ir–In bond distances ranging from 2.63–2.88 Å. In the third Ir site, Ir is bonded in a 7-coordinate geometry to two equivalent Ba and seven In atoms. There are a spread of Ir–In bond distances ranging from 2.67–2.90 Å. In the fourth Ir site, Ir is bonded in a 9-coordinate geometry to nine In atoms. There are a spread of Ir–In bond distances ranging from 2.66–2.97 Å. There are thirteen inequivalent In sites. In the first In site, In is bonded in a 5-coordinate geometry to two equivalent Ba and three Ir atoms. In the second In site, In is bonded in a distorted linear geometry to two equivalent Ba and two Ir atoms. In the third In site, In is bonded in a 3-coordinate geometry to two equivalent Ba, three Ir, and four In atoms. There are a spread of In–In bond distances ranging from 3.05–3.14 Å. In the fourth In site, In is bonded in a 4-coordinate geometry to two equivalent Ba, two equivalent Ir, and seven In atoms. There are a spread of In–In bond distances ranging from 3.21–3.38 Å. In the fifth In site, In is bonded in a 2-coordinate geometry to three Ba and two equivalent Ir atoms. In the sixth In site, In is bonded in a 4-coordinate geometry to one Ba, four Ir, and one In atom. In the seventh In site, In is bonded in a distorted linear geometry to two Ba, two Ir, and two equivalent In atoms. In the eighth In site, In is bonded in a 2-coordinate geometry to two equivalent Ba, two equivalent Ir, and one In atom. The In–In bond length is 2.94 Å. In the ninth In site, In is bonded in a 3-coordinate geometry to three equivalent Ba, three Ir, and two equivalent In atoms. In the tenth In site, In is bonded in a 2-coordinate geometry to three Ir and two equivalent In atoms. In the eleventh In site, In is bonded in a 4-coordinate geometry to two equivalent Ba and two equivalent Ir atoms. In the twelfth In site, In is bonded in a 2-coordinate geometry to two equivalent Ba, two equivalent Ir, and two In atoms. In the thirteenth In site, In is bonded in a 4-coordinate geometry to two equivalent Ba, two equivalent Ir, and one In atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4Nd(IrO4)3 by Materials Project

Ba4Nd(IrO4)3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are six inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.13 Å. In the second Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.15 Å. In the third Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.16 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.83–3.40 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.82–3.41 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.81–3.41 Å. There are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded to six O2- atoms to form NdO6 octahedra that share corners with six IrO6 octahedra. The corner-sharing octahedra tilt angles range from 11–15°. There are four shorter (2.30 Å) and two longer (2.32 Å) Nd–O bond lengths. In the second Nd3+ site, Nd3+ is bonded to six O2- atoms to form NdO6 octahedra that share corners with six equivalent IrO6 octahedra. The corner-sharing octahedra tilt angles range from 11–13°. There are four shorter (2.30 Å) and two longer (2.32 Å) Nd–O bond lengths. There are five inequivalent Ir+4.33+ sites. In the first Ir+4.33+ site, Ir+4.33+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with three equivalent NdO6 octahedra and a faceface with one IrO6 octahedra. The corner-sharing octahedra tilt angles range from 12–15°. There are a spread of Ir–O bond distances ranging from 1.97–2.08 Å. In the second Ir+4.33+ site, Ir+4.33+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with three equivalent NdO6 octahedra and a faceface with one IrO6 octahedra. The corner-sharing octahedra tilt angles range from 11–15°. There are a spread of Ir–O bond distances ranging from 1.96–2.08 Å. In the third Ir+4.33+ site, Ir+4.33+ is bonded to six O2- atoms to form face-sharing IrO6 octahedra. There are two shorter (2.04 Å) and four longer (2.05 Å) Ir–O bond lengths. In the fourth Ir+4.33+ site, Ir+4.33+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with three equivalent NdO6 octahedra and a faceface with one IrO6 octahedra. The corner-sharing octahedra tilt angles range from 11–13°. There are a spread of Ir–O bond distances ranging from 1.96–2.08 Å. In the fifth Ir+4.33+ site, Ir+4.33+ is bonded to six O2- atoms to form face-sharing IrO6 octahedra. There are two shorter (2.04 Å) and four longer (2.05 Å) Ir–O bond lengths. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ir+4.33+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent Ba2+, one Nd3+, and one Ir+4.33+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ir+4.33+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ir+4.33+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Nd3+, and one Ir+4.33+ atom. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ir+4.33+ atoms. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ir+4.33+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, one Nd3+, and one Ir+4.33+ atom. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ir+4.33+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, one Nd3+, and one Ir+4.33+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Nd3+, and one Ir+4.33+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Nd3+, and one Ir+4.33+ atom.

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