Materials Data on Zr3Sc4O12 by Materials Project
Sc4Zr3O12 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 2.07–2.67 Å. In the second Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 2.10–2.71 Å. In the third Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 2.08–2.68 Å. In the fourth Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 2.11–2.70 Å. There are three inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Zr–O bond distances ranging from 2.08–2.52 Å. In the second Zr4+ site, Zr4+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Zr–O bond distances ranging from 2.07–2.14 Å. In the third Zr4+ site, Zr4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Zr–O bond distances ranging from 2.08–2.59 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Sc3+ and two Zr4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Sc3+ and three Zr4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Sc3+ and two Zr4+ atoms. In the fourth O2- site, O2- is bonded to three Sc3+ and one Zr4+ atom to form distorted OZrSc3 tetrahedra that share corners with six OZr2Sc2 tetrahedra and edges with three OZrSc3 tetrahedra. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Sc3+ and two Zr4+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Sc3+ and two Zr4+ atoms. In the seventh O2- site, O2- is bonded to two Sc3+ and two equivalent Zr4+ atoms to form distorted OZr2Sc2 tetrahedra that share corners with six OZrSc3 tetrahedra and edges with three OZr2Sc2 tetrahedra. In the eighth O2- site, O2- is bonded to two Sc3+ and two equivalent Zr4+ atoms to form a mixture of distorted edge and corner-sharing OZr2Sc2 tetrahedra. In the ninth O2- site, O2- is bonded to three Sc3+ and one Zr4+ atom to form a mixture of distorted edge and corner-sharing OZrSc3 tetrahedra. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to three Sc3+ and one Zr4+ atom. In the eleventh O2- site, O2- is bonded to three Sc3+ and one Zr4+ atom to form a mixture of distorted edge and corner-sharing OZrSc3 tetrahedra. In the twelfth O2- site, O2- is bonded to three Sc3+ and one Zr4+ atom to form distorted OZrSc3 tetrahedra that share corners with six OZrSc3 tetrahedra and edges with three OZr2Sc2 tetrahedra.
- 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:
- 1282714
- Report Number(s):
- mp-675469
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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