Materials Data on Ca4P7Ir8 by Materials Project

Abstract

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.