Materials Data on Ca2Gd2MnNiO8 by Materials Project

Dataset · Sun Jan 13 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1718480· OSTI ID:1718480

Ca2Gd2MnNiO8 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two 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 2.19–2.73 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 2.29–2.69 Å. There are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.28–2.69 Å. In the second Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.19–2.70 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent NiO6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are a spread of Mn–O bond distances ranging from 1.89–2.07 Å. Ni4+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are a spread of Ni–O bond distances ranging from 2.00–2.16 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two Ca2+, two Gd3+, one Mn2+, and one Ni4+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two Ca2+, two Gd3+, one Mn2+, and one Ni4+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, two equivalent Gd3+, and one Ni4+ atom. In the fourth O2- site, O2- is bonded to two equivalent Ca2+, two Gd3+, and one Mn2+ atom to form distorted corner-sharing OCa2Gd2Mn square pyramids. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, two equivalent Gd3+, and one Mn2+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+, two Gd3+, and one Ni4+ atom.

• 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: 1718480
• Report Number(s): mp-1227535
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ca-Gd-Mn-Ni-O
Ca2Gd2MnNiO8
crystal structure