Materials Data on Na6MnNi3(SbO6)2 by Materials Project
Na6MnNi3(SbO6)2 is Caswellsilverite-derived structured and crystallizes in the monoclinic P2 space group. The structure is three-dimensional. there are six inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with two equivalent NiO6 octahedra, corners with two equivalent SbO6 octahedra, edges with two equivalent SbO6 octahedra, edges with four NiO6 octahedra, and edges with six NaO6 octahedra. The corner-sharing octahedra tilt angles range from 8–13°. There are a spread of Na–O bond distances ranging from 2.34–2.49 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with four NiO6 octahedra, edges with two equivalent SbO6 octahedra, edges with four NiO6 octahedra, and edges with six NaO6 octahedra. The corner-sharing octahedra tilt angles range from 9–13°. There are a spread of Na–O bond distances ranging from 2.39–2.44 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with four NiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with two equivalent NiO6 octahedra, edges with two equivalent SbO6 octahedra, and edges with six NaO6 octahedra. The corner-sharing octahedra tilt angles range from 7–13°. There are a spread of Na–O bond distances ranging from 2.39–2.46 Å. In the fourth Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with four NiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with two equivalent NiO6 octahedra, edges with two equivalent SbO6 octahedra, and edges with six NaO6 octahedra. The corner-sharing octahedra tilt angles range from 6–12°. There are a spread of Na–O bond distances ranging from 2.38–2.49 Å. In the fifth Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with two equivalent NiO6 octahedra, corners with two equivalent SbO6 octahedra, edges with two equivalent MnO6 octahedra, edges with two equivalent NiO6 octahedra, edges with two equivalent SbO6 octahedra, and edges with six NaO6 octahedra. The corner-sharing octahedra tilt angles range from 7–14°. There are two shorter (2.33 Å) and four longer (2.45 Å) Na–O bond lengths. In the sixth Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with two equivalent NiO6 octahedra, corners with two equivalent SbO6 octahedra, edges with two equivalent SbO6 octahedra, edges with four NiO6 octahedra, and edges with six NaO6 octahedra. The corner-sharing octahedra tilt angles range from 9–13°. There are a spread of Na–O bond distances ranging from 2.38–2.43 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six NaO6 octahedra, edges with three NiO6 octahedra, edges with three SbO6 octahedra, and edges with six NaO6 octahedra. The corner-sharing octahedra tilt angles range from 12–14°. There are two shorter (2.21 Å) and four longer (2.22 Å) Mn–O bond lengths. There are three inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six NaO6 octahedra, an edgeedge with one NiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with three SbO6 octahedra, and edges with six NaO6 octahedra. The corner-sharing octahedra tilt angles range from 12–13°. There are a spread of Ni–O bond distances ranging from 2.14–2.17 Å. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six NaO6 octahedra, edges with three NiO6 octahedra, edges with three SbO6 octahedra, and edges with six NaO6 octahedra. The corner-sharing octahedra tilt angles range from 12–13°. There are two shorter (2.14 Å) and four longer (2.15 Å) Ni–O bond lengths. In the third Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six NaO6 octahedra, an edgeedge with one MnO6 octahedra, edges with two equivalent NiO6 octahedra, edges with three SbO6 octahedra, and edges with six NaO6 octahedra. The corner-sharing octahedra tilt angles range from 11–13°. There are a spread of Ni–O bond distances ranging from 2.13–2.15 Å. There are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six NaO6 octahedra, an edgeedge with one MnO6 octahedra, edges with five NiO6 octahedra, and edges with six NaO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are four shorter (2.03 Å) and two longer (2.04 Å) Sb–O bond lengths. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six NaO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four NiO6 octahedra, and edges with six NaO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are four shorter (2.03 Å) and two longer (2.05 Å) Sb–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to three Na1+, one Mn2+, one Ni2+, and one Sb5+ atom to form a mixture of corner and edge-sharing ONa3MnNiSb octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the second O2- site, O2- is bonded to three Na1+, two Ni2+, and one Sb5+ atom to form a mixture of corner and edge-sharing ONa3Ni2Sb octahedra. The corner-sharing octahedra tilt angles range from 1–6°. In the third O2- site, O2- is bonded to three Na1+, two Ni2+, and one Sb5+ atom to form a mixture of corner and edge-sharing ONa3Ni2Sb octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the fourth O2- site, O2- is bonded to three Na1+, two Ni2+, and one Sb5+ atom to form a mixture of corner and edge-sharing ONa3Ni2Sb octahedra. The corner-sharing octahedra tilt angles range from 2–7°. In the fifth O2- site, O2- is bonded to three Na1+, one Mn2+, one Ni2+, and one Sb5+ atom to form a mixture of corner and edge-sharing ONa3MnNiSb octahedra. The corner-sharing octahedra tilt angles range from 1–5°. In the sixth O2- site, O2- is bonded to three Na1+, one Mn2+, one Ni2+, and one Sb5+ atom to form ONa3MnNiSb octahedra that share corners with six ONa3Ni2Sb octahedra and edges with twelve ONa3MnNiSb octahedra. The corner-sharing octahedra tilt angles range from 2–8°.
- 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:
- 1663724
- Report Number(s):
- mp-1094109
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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