Materials Data on Ca3Mn2(IrO6)2 by Materials Project

Dataset · Fri Jun 05 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1319327· OSTI ID:1319327

Ca3Mn2(IrO6)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.56 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.72 Å. In the third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.67 Å. There are two inequivalent Mn+4.50+ sites. In the first Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six IrO6 octahedra. The corner-sharing octahedra tilt angles range from 27–33°. There are a spread of Mn–O bond distances ranging from 1.97–2.08 Å. In the second Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six IrO6 octahedra. The corner-sharing octahedra tilt angles range from 27–33°. There are a spread of Mn–O bond distances ranging from 1.98–2.08 Å. There are two inequivalent Ir+4.50+ sites. In the first Ir+4.50+ site, Ir+4.50+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 27–33°. There are a spread of Ir–O bond distances ranging from 1.90–2.00 Å. In the second Ir+4.50+ site, Ir+4.50+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 27–33°. There are a spread of Ir–O bond distances ranging from 1.91–2.00 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Ca2+, one Mn+4.50+, and one Ir+4.50+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Mn+4.50+, and one Ir+4.50+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Mn+4.50+, and one Ir+4.50+ atom. In the fourth O2- site, O2- is bonded to two Ca2+, one Mn+4.50+, and one Ir+4.50+ atom to form a mixture of distorted edge and corner-sharing OCa2MnIr trigonal pyramids. In the fifth O2- site, O2- is bonded to two Ca2+, one Mn+4.50+, and one Ir+4.50+ atom to form a mixture of distorted edge and corner-sharing OCa2MnIr trigonal pyramids. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Mn+4.50+, and one Ir+4.50+ atom. In the seventh O2- site, O2- is bonded to two Ca2+, one Mn+4.50+, and one Ir+4.50+ atom to form distorted corner-sharing OCa2MnIr tetrahedra. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Ca2+, one Mn+4.50+, and one Ir+4.50+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Ca2+, one Mn+4.50+, and one Ir+4.50+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Mn+4.50+, and one Ir+4.50+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Mn+4.50+, and one Ir+4.50+ atom. In the twelfth O2- site, O2- is bonded to two Ca2+, one Mn+4.50+, and one Ir+4.50+ atom to form a mixture of distorted edge and corner-sharing OCa2MnIr tetrahedra.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1319327
• Report Number(s): mvc-14930
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ca-Ir-Mn-O
Ca3Mn2(IrO6)2
crystal structure