Materials Data on Ca4As7Ir8 by Materials Project

Abstract

Ca4Ir8As7 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 1-coordinate geometry to four Ir and seven As atoms. There are a spread of Ca–Ir bond distances ranging from 3.18–3.61 Å. There are a spread of Ca–As bond distances ranging from 2.90–3.58 Å. In the second Ca site, Ca is bonded in a 1-coordinate geometry to six Ir and seven As atoms. There are a spread of Ca–Ir bond distances ranging from 3.18–3.46 Å. There are a spread of Ca–As bond distances ranging from 3.00–3.45 Å. In the third Ca site, Ca is bonded in a 8-coordinate geometry to nine Ir and six As atoms. There are a spread of Ca–Ir bond distances ranging from 3.17–3.40 Å. There are two shorter (3.13 Å) and four longer (3.14 Å) Ca–As bond lengths. In the fourth Ca site, Ca is bonded in a 12-coordinate geometry to nine Ir and six As atoms. There are a spread of Ca–Ir bond distances ranging from 3.15–3.34 Å. There are a spread of Ca–As bond distances ranging from 3.10–3.16 Å. There are eight inequivalent Ir sites. In the first Ir site, Ir is bonded in a 4-coordinate geometry to four As atoms. There are one shorter (2.42 Å) and three longer (2.46 Å) Ir–As bond lengths. In the second Ir site, Ir is bonded in a 4-coordinate geometry to three Ca, two equivalent Ir, and four As atoms. Both Ir–Ir bond lengths are 2.88 Å. There are a spread of Ir–As bond distances ranging from 2.43–2.50 Å. In the third Ir site, Ir is bonded in a 10-coordinate geometry to four Ca, two equivalent Ir, and four As atoms. Both Ir–Ir bond lengths are 2.84 Å. There are a spread of Ir–As bond distances ranging from 2.43–2.49 Å. In the fourth Ir site, Ir is bonded to four Ca, four Ir, and four As atoms to form distorted face-sharing IrCa4As4Ir4 cuboctahedra. There are two shorter (2.85 Å) and two longer (2.86 Å) Ir–Ir bond lengths. There are a spread of Ir–As bond distances ranging from 2.51–2.54 Å. In the fifth Ir site, Ir is bonded in a 9-coordinate geometry to six Ca and three As atoms. There are a spread of Ir–As bond distances ranging from 2.39–2.45 Å. In the sixth Ir site, Ir is bonded to four Ca, four Ir, and four As atoms to form distorted face-sharing IrCa4As4Ir4 cuboctahedra. Both Ir–Ir bond lengths are 2.93 Å. There are a spread of Ir–As bond distances ranging from 2.47–2.57 Å. In the seventh Ir site, Ir is bonded in a 7-coordinate geometry to three Ca, two equivalent Ir, and four As atoms. There are a spread of Ir–As bond distances ranging from 2.42–2.49 Å. In the eighth Ir site, Ir is bonded in a 12-coordinate geometry to four Ca, four Ir, and four As atoms. Both Ir–Ir bond lengths are 2.87 Å. There are a spread of Ir–As bond distances ranging from 2.49–2.53 Å. There are seven inequivalent As sites. In the first As site, As is bonded in a 7-coordinate geometry to three Ca and four Ir atoms. In the second As site, As is bonded in a 7-coordinate geometry to three Ca and four Ir atoms. In the third As site, As is bonded in a 9-coordinate geometry to four Ca and five Ir atoms. In the fourth As site, As is bonded in a 8-coordinate geometry to four Ca and four Ir atoms. In the fifth As site, As is bonded in a 8-coordinate geometry to four Ca and four Ir atoms. In the sixth As site, As is bonded in a 9-coordinate geometry to four Ca and five Ir atoms. In the seventh As site, As is bonded in a 9-coordinate geometry to four Ca and five Ir atoms.