Materials Data on Sr2Ni(SeO3)3 by Materials Project
Sr2Ni(SeO3)3 crystallizes in the triclinic P-1 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 2.53–2.86 Å. In the second 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 2.55–3.02 Å. Ni4+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Ni–O bond distances ranging from 2.05–2.25 Å. There are three inequivalent Se+3.33+ sites. In the first Se+3.33+ site, Se+3.33+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.71–1.73 Å. In the second Se+3.33+ site, Se+3.33+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.72 Å) and two longer (1.74 Å) Se–O bond length. In the third Se+3.33+ site, Se+3.33+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.71–1.75 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, one Ni4+, and one Se+3.33+ atom. In the second O2- site, O2- is bonded to three Sr2+ and one Se+3.33+ atom to form distorted edge-sharing OSr3Se tetrahedra. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Sr2+ and one Se+3.33+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, one Ni4+, and one Se+3.33+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, one Ni4+, and one Se+3.33+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sr2+, one Ni4+, and one Se+3.33+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, one Ni4+, and one Se+3.33+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, one Ni4+, and one Se+3.33+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Sr2+ and one Se+3.33+ atom.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1709559
- Report Number(s):
- mp-1194096
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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