U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Sr2AlGaNi2O7 by Materials Project
Abstract
Sr2Ni2GaAlO7 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.39–3.17 Å. In the second Sr2+ site, Sr2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Sr–O bond distances ranging from 2.39–2.48 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six O2- atoms to form distorted NiO6 octahedra that share a cornercorner with one AlO6 octahedra, corners with four equivalent NiO6 octahedra, a cornercorner with one GaO4 tetrahedra, edges with two equivalent AlO6 octahedra, and a faceface with one AlO6 octahedra. The corner-sharing octahedra tilt angles range from 42–57°. There are a spread of Ni–O bond distances ranging from 1.98–2.63 Å. In the second Ni2+ site, Ni2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ni–O bond distances ranging from 1.98–2.65 Å. Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share a cornercorner with one NiO6 octahedra and corners withmore »
- Authors:
- Publication Date:
- Other Number(s):
- mvc-377
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- Research Org.:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Collaborations:
- MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE
- Keywords:
- crystal structure; Sr2AlGaNi2O7; Al-Ga-Ni-O-Sr
- OSTI Identifier:
- 1320708
- DOI:
- https://doi.org/10.17188/1320708
Citation Formats
The Materials Project. Materials Data on Sr2AlGaNi2O7 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1320708.
The Materials Project. Materials Data on Sr2AlGaNi2O7 by Materials Project. United States. doi:https://doi.org/10.17188/1320708
The Materials Project. 2020.
"Materials Data on Sr2AlGaNi2O7 by Materials Project". United States. doi:https://doi.org/10.17188/1320708. https://www.osti.gov/servlets/purl/1320708. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1320708,
title = {Materials Data on Sr2AlGaNi2O7 by Materials Project},
author = {The Materials Project},
abstractNote = {Sr2Ni2GaAlO7 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.39–3.17 Å. In the second Sr2+ site, Sr2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Sr–O bond distances ranging from 2.39–2.48 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six O2- atoms to form distorted NiO6 octahedra that share a cornercorner with one AlO6 octahedra, corners with four equivalent NiO6 octahedra, a cornercorner with one GaO4 tetrahedra, edges with two equivalent AlO6 octahedra, and a faceface with one AlO6 octahedra. The corner-sharing octahedra tilt angles range from 42–57°. There are a spread of Ni–O bond distances ranging from 1.98–2.63 Å. In the second Ni2+ site, Ni2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ni–O bond distances ranging from 1.98–2.65 Å. Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share a cornercorner with one NiO6 octahedra and corners with two equivalent GaO4 tetrahedra. The corner-sharing octahedral tilt angles are 29°. There are a spread of Ga–O bond distances ranging from 1.86–1.92 Å. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share a cornercorner with one NiO6 octahedra, corners with four equivalent AlO6 octahedra, edges with two equivalent NiO6 octahedra, and a faceface with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–57°. There are a spread of Al–O bond distances ranging from 1.84–2.12 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Sr2+, one Ni2+, and one Ga3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, two equivalent Ni2+, and one Al3+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, three Ni2+, and two equivalent Al3+ atoms. In the fourth O2- site, O2- is bonded to two Sr2+ and two equivalent Ga3+ atoms to form distorted corner-sharing OSr2Ga2 trigonal pyramids. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Sr2+, one Ni2+, and one Ga3+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, two equivalent Ni2+, and one Al3+ atom. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to three Ni2+ and two equivalent Al3+ atoms.},
doi = {10.17188/1320708},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Tue Jul 14 00:00:00 EDT 2020},
month = {Tue Jul 14 00:00:00 EDT 2020}
}