Materials Data on Sc3NbO7 by Materials Project
Sc3NbO7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six O2- atoms to form distorted corner-sharing ScO6 octahedra. The corner-sharing octahedral tilt angles are 68°. There are a spread of Sc–O bond distances ranging from 2.08–2.17 Å. In the second Sc3+ site, Sc3+ is bonded to six O2- atoms to form distorted corner-sharing ScO6 octahedra. The corner-sharing octahedral tilt angles are 68°. There are a spread of Sc–O bond distances ranging from 2.08–2.17 Å. In the third Sc3+ site, Sc3+ is bonded in a 4-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 1.94–2.59 Å. In the fourth Sc3+ site, Sc3+ is bonded in a 4-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 1.94–2.56 Å. In the fifth Sc3+ site, Sc3+ is bonded in a 4-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 1.93–2.61 Å. In the sixth Sc3+ site, Sc3+ is bonded in a 4-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 1.95–2.57 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Nb–O bond distances ranging from 2.07–2.25 Å. In the second Nb5+ site, Nb5+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Nb–O bond distances ranging from 2.07–2.23 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded to four Sc3+ atoms to form corner-sharing OSc4 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Sc3+ and one Nb5+ atom. In the third O2- site, O2- is bonded to four Sc3+ atoms to form corner-sharing OSc4 tetrahedra. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Sc3+ and two Nb5+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Sc3+ and one Nb5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Sc3+ and one Nb5+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Sc3+ and one Nb5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Sc3+ and two Nb5+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Sc3+ and two Nb5+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to three Sc3+ and one Nb5+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to three Sc3+ and one Nb5+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to three Sc3+ and one Nb5+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Sc3+ and two Nb5+ atoms. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Sc3+ and one Nb5+ 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:
- 1282999
- Report Number(s):
- mp-676300
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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