Materials Data on Sr2ScNiPO3 by Materials Project
Sr2ScO3NiP crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of one NiP sheet oriented in the (0, 0, 1) direction and one Sr2ScO3 sheet oriented in the (0, 0, 1) direction. In the NiP sheet, Ni2+ is bonded to four equivalent P3- atoms to form a mixture of distorted edge and corner-sharing NiP4 trigonal pyramids. All Ni–P bond lengths are 2.25 Å. P3- is bonded in a 4-coordinate geometry to four equivalent Ni2+ atoms. In the Sr2ScO3 sheet, there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Sr–O bond lengths are 2.58 Å. In the second Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.40–2.90 Å. Sc3+ is bonded to five O2- atoms to form corner-sharing ScO5 square pyramids. There are one shorter (1.98 Å) and four longer (2.07 Å) Sc–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two equivalent Sc3+ atoms. In the second O2- site, O2- is bonded to five equivalent Sr2+ and one Sc3+ atom to form a mixture of distorted edge and corner-sharing OSr5Sc octahedra. The corner-sharing octahedral tilt angles are 12°.
- 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:
- 1663607
- Report Number(s):
- mp-1189201
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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