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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ca(PIr)2 by Materials Project

Ca(IrP)2 crystallizes in the trigonal P3_221 space group. The structure is three-dimensional. Ca is bonded in a 11-coordinate geometry to five Ir and six equivalent P atoms. There are a spread of Ca–Ir bond distances ranging from 3.13–3.32 Å. There are a spread of Ca–P bond distances ranging from 3.02–3.17 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 12-coordinate geometry to three equivalent Ca and four equivalent P atoms. There are two shorter (2.35 Å) and two longer (2.37 Å) Ir–P bond lengths. In the second Ir site, Ir is bonded in a 6-coordinate geometry to two equivalent Ca and four equivalent P atoms. There are two shorter (2.25 Å) and two longer (2.32 Å) Ir–P bond lengths. P is bonded to three equivalent Ca and four Ir atoms to form a mixture of distorted face, edge, and corner-sharing PCa3Ir4 pentagonal bipyramids.

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 Ca4P7Ir8 by Materials Project

Ca4Ir8P7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are four inequivalent Ca sites. In the first Ca site, Ca is bonded in a 6-coordinate geometry to nine Ir and six P atoms. There are a spread of Ca–Ir bond distances ranging from 3.07–3.24 Å. There are a spread of Ca–P bond distances ranging from 2.99–3.08 Å. In the second Ca site, Ca is bonded in a 8-coordinate geometry to nine Ir and six P atoms. There are a spread of Ca–Ir bond distances ranging from 3.04–3.30 Å. There are two shorter (3.02 Å) and four longer (3.04 Å) Ca–P bond lengths. In the third Ca site, Ca is bonded in a 1-coordinate geometry to seven Ir and seven P atoms. There are a spread of Ca–Ir bond distances ranging from 3.12–3.39 Å. There are a spread of Ca–P bond distances ranging from 2.88–3.28 Å. In the fourth Ca site, Ca is bonded in a 1-coordinate geometry to four Ir and seven P atoms. There are a spread of Ca–Ir bond distances ranging from 3.11–3.43 Å. There are a spread of Ca–P bond distances ranging from 2.75–3.41 Å. There are eight inequivalent Ir sites. In the first Ir site, Ir is bonded in a 4-coordinate geometry to four P atoms. There are a spread of Ir–P bond distances ranging from 2.31–2.37 Å. In the second Ir site, Ir is bonded in a 7-coordinate geometry to three Ca, two equivalent Ir, and four P atoms. Both Ir–Ir bond lengths are 2.84 Å. There are a spread of Ir–P bond distances ranging from 2.32–2.46 Å. In the third Ir site, Ir is bonded in a 10-coordinate geometry to four Ca, two equivalent Ir, and four P atoms. Both Ir–Ir bond lengths are 2.80 Å. There are a spread of Ir–P bond distances ranging from 2.32–2.43 Å. In the fourth Ir site, Ir is bonded to four Ca, four Ir, and four P atoms to form distorted face-sharing IrCa4P4Ir4 cuboctahedra. There are two shorter (2.79 Å) and two longer (2.81 Å) Ir–Ir bond lengths. There are a spread of Ir–P bond distances ranging from 2.39–2.49 Å. In the fifth Ir site, Ir is bonded in a 9-coordinate geometry to six Ca and three P atoms. There are a spread of Ir–P bond distances ranging from 2.28–2.37 Å. In the sixth Ir site, Ir is bonded to four Ca, four Ir, and four P atoms to form distorted face-sharing IrCa4P4Ir4 cuboctahedra. Both Ir–Ir bond lengths are 2.82 Å. There are a spread of Ir–P bond distances ranging from 2.39–2.47 Å. In the seventh Ir site, Ir is bonded in a 10-coordinate geometry to four Ca, two equivalent Ir, and four P atoms. There are a spread of Ir–P bond distances ranging from 2.31–2.44 Å. In the eighth Ir site, Ir is bonded in a 12-coordinate geometry to four Ca, four Ir, and four P atoms. Both Ir–Ir bond lengths are 2.79 Å. There are a spread of Ir–P bond distances ranging from 2.37–2.48 Å. There are seven inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to four Ca and five Ir atoms. In the second P site, P is bonded in a 9-coordinate geometry to four Ca and five Ir atoms. In the third P site, P is bonded in a 8-coordinate geometry to four Ca and four Ir atoms. In the fourth P site, P is bonded in a 8-coordinate geometry to four Ca and four Ir atoms. In the fifth P site, P is bonded in a 7-coordinate geometry to three Ca and four Ir atoms. In the sixth P site, P is bonded in a 7-coordinate geometry to three Ca and four Ir atoms. In the seventh P site, P is bonded in a 9-coordinate geometry to four Ca and five Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2P7Ir12 by Materials Project

Ca2Ir12P7 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. Ca is bonded to twelve Ir and six equivalent P atoms to form distorted CaP6Ir12 cuboctahedra that share corners with three equivalent PIr6 octahedra, edges with six equivalent CaP6Ir12 cuboctahedra, and faces with two equivalent CaP6Ir12 cuboctahedra. The corner-sharing octahedral tilt angles are 27°. There are a spread of Ca–Ir bond distances ranging from 3.08–3.41 Å. There are three shorter (3.00 Å) and three longer (3.02 Å) Ca–P bond lengths. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 4-coordinate geometry to one Ca, three equivalent Ir, and four P atoms. There are a spread of Ir–Ir bond distances ranging from 2.81–2.91 Å. There are a spread of Ir–P bond distances ranging from 2.32–2.58 Å. In the second Ir site, Ir is bonded in a 12-coordinate geometry to three equivalent Ca, five Ir, and four equivalent P atoms. Both Ir–Ir bond lengths are 2.77 Å. There are a spread of Ir–P bond distances ranging from 2.31–2.62 Å. There are two inequivalent P sites. In the first P site, P is bonded to six equivalent Ir atoms to form distorted PIr6 octahedra that share corners with six equivalent CaP6Ir12 cuboctahedra. In the second P site, P is bonded in a 9-coordinate geometry to two equivalent Ca and seven Ir atoms.

36 MATERIALS SCIENCE↗