Materials Data on Na13Ni11O24 by Materials Project
Na13Ni11O24 is Caswellsilverite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are thirteen inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share a cornercorner with one NaO6 octahedra, corners with five NiO6 octahedra, edges with six NaO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–17°. There are a spread of Na–O bond distances ranging from 2.23–2.41 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six NiO6 octahedra, edges with five NiO6 octahedra, and edges with seven NaO6 octahedra. The corner-sharing octahedra tilt angles range from 9–15°. There are a spread of Na–O bond distances ranging from 2.34–2.42 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share a cornercorner with one NaO6 octahedra, corners with five NiO6 octahedra, edges with six NaO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–18°. There are a spread of Na–O bond distances ranging from 2.22–2.48 Å. In the fourth Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six NaO6 octahedra, edges with six NaO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 16–18°. There are a spread of Na–O bond distances ranging from 2.19–2.31 Å. In the fifth Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six NiO6 octahedra, edges with five NiO6 octahedra, and edges with seven NaO6 octahedra. The corner-sharing octahedra tilt angles range from 11–15°. There are a spread of Na–O bond distances ranging from 2.37–2.46 Å. In the sixth Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six NiO6 octahedra, edges with five NiO6 octahedra, and edges with seven NaO6 octahedra. The corner-sharing octahedra tilt angles range from 11–15°. There are a spread of Na–O bond distances ranging from 2.36–2.43 Å. In the seventh Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six NiO6 octahedra, edges with five NiO6 octahedra, and edges with seven NaO6 octahedra. The corner-sharing octahedra tilt angles range from 11–15°. There are a spread of Na–O bond distances ranging from 2.36–2.42 Å. In the eighth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share a cornercorner with one NaO6 octahedra, corners with five NiO6 octahedra, edges with six NaO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–18°. There are a spread of Na–O bond distances ranging from 2.22–2.48 Å. In the ninth Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six NiO6 octahedra, edges with five NiO6 octahedra, and edges with seven NaO6 octahedra. The corner-sharing octahedra tilt angles range from 11–15°. There are a spread of Na–O bond distances ranging from 2.37–2.47 Å. In the tenth Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six NiO6 octahedra, edges with five NiO6 octahedra, and edges with seven NaO6 octahedra. The corner-sharing octahedra tilt angles range from 9–15°. There are a spread of Na–O bond distances ranging from 2.34–2.42 Å. In the eleventh Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share a cornercorner with one NaO6 octahedra, corners with five NiO6 octahedra, edges with six NaO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 12–17°. There are a spread of Na–O bond distances ranging from 2.29–2.40 Å. In the twelfth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share a cornercorner with one NaO6 octahedra, corners with five NiO6 octahedra, edges with six NaO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 12–17°. There are a spread of Na–O bond distances ranging from 2.30–2.40 Å. In the thirteenth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share a cornercorner with one NaO6 octahedra, corners with five NiO6 octahedra, edges with six NaO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–16°. There are a spread of Na–O bond distances ranging from 2.22–2.41 Å. There are eleven inequivalent Ni+3.18+ sites. In the first Ni+3.18+ site, Ni+3.18+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six NaO6 octahedra, edges with five NiO6 octahedra, and edges with seven NaO6 octahedra. The corner-sharing octahedra tilt angles range from 12–16°. There are a spread of Ni–O bond distances ranging from 1.94–2.13 Å. In the second Ni+3.18+ site, Ni+3.18+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six NaO6 octahedra, edges with six NaO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–16°. There are a spread of Ni–O bond distances ranging from 1.92–2.19 Å. In the third Ni+3.18+ site, Ni+3.18+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six NaO6 octahedra, edges with six NaO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–15°. There are a spread of Ni–O bond distances ranging from 1.93–2.20 Å. In the fourth Ni+3.18+ site, Ni+3.18+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six NaO6 octahedra, edges with five NiO6 octahedra, and edges with seven NaO6 octahedra. The corner-sharing octahedra tilt angles range from 9–14°. There are a spread of Ni–O bond distances ranging from 1.92–2.21 Å. In the fifth Ni+3.18+ site, Ni+3.18+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six NaO6 octahedra, edges with six NaO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–16°. There are a spread of Ni–O bond distances ranging from 1.92–2.19 Å. In the sixth Ni+3.18+ site, Ni+3.18+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six NaO6 octahedra, edges with five NiO6 octahedra, and edges with seven NaO6 octahedra. The corner-sharing octahedra tilt angles range from 9–14°. There are a spread of Ni–O bond distances ranging from 1.91–2.21 Å. In the seventh Ni+3.18+ site, Ni+3.18+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six NaO6 octahedra, edges with five NiO6 octahedra, and edges with seven NaO6 octahedra. The corner-sharing octahedra tilt angles range from 12–16°. There are a spread of Ni–O bond distances ranging from 1.94–2.13 Å. In the eighth Ni+3.18+ site, Ni+3.18+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six NaO6 octahedra, edges with six NaO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–15°. There are a spread of Ni–O bond distances ranging from 1.93–2.19 Å. In the ninth Ni+3.18+ site, Ni+3.18+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six NaO6 octahedra, edges with five NiO6 octahedra, and edges with seven NaO6 octahedra. The corner-sharing octahedra tilt angles range from 11–15°. There are a spread of Ni–O bond distances ranging from 1.93–2.19 Å. In the tenth Ni+3.18+ site, Ni+3.18+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six NaO6 octahedra, edges with six NaO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–15°. There are a spread of Ni–O bond distances ranging from 1.93–2.20 Å. In the eleventh Ni+3.18+ site, Ni+3.18+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six NaO6 octahedra, edges with five NiO6 octahedra, and edges with seven NaO6 octahedra. The corner-sharing octahedra tilt angles range from 11–15°. There are a spread of Ni–O bond distances ranging from 1.93–2.18 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Na1+ and three Ni+3.18+ atoms to form a mixture of distorted corner and edge-sharing ONa3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the second O2- site, O2- is bonded to three Na1+ and three Ni+3.18+ atoms to form ONa3Ni3 octahedra that share corners with six ONa3Ni3 octahedra and edges with twelve ONa4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the third O2- site, O2- is bonded to three Na1+ and three Ni+3.18+ atoms to form a mixture of distorted corner and edge-sharing ONa3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. In the fourth O2- site, O2- is bonded to three Na1+ and three Ni+3.18+ atoms to form a mixture of distorted corner and edge-sharing ONa3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the fifth O2- site, O2- is bonded to four Na1+ and two Ni+3.18+ atoms to form distorted ONa4Ni2 octahedra that share corners with six ONa4Ni2 octahedra and edges with twelve ONa3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the sixth O2- site, O2- is bonded to four Na1+ and two Ni+3.18+ atoms to form distorted ONa4Ni2 octahedra that share corners with six ONa4Ni2 octahedra and edges with twelve ONa3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the seventh O2- site, O2- is bonded to four Na1+ and two Ni+3.18+ atoms to form a mixture of distorted corner and edge-sharing ONa4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the eighth O2- site, O2- is bonded to three Na1+ and three Ni+3.18+ atoms to form distorted ONa3Ni3 octahedra that share corners with six ONa4Ni2 octahedra and edges with twelve ONa3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. In the ninth O2- site, O2- is bonded to three Na1+ and three Ni+3.18+ atoms to form a mixture of corner and edge-sharing ONa3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the tenth O2- site, O2- is bonded to three Na1+ and three Ni+3.18+ atoms to form a mixture of corner and edge-sharing ONa3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. In the eleventh O2- site, O2- is bonded to four Na1+ and two Ni+3.18+ atoms to form a mixture of distorted corner and edge-sharing ONa4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the twelfth O2- site, O2- is bonded to four Na1+ and two Ni+3.18+ atoms to form distorted ONa4Ni2 octahedra that share corners with six ONa3Ni3 octahedra and edges with twelve ONa4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the thirteenth O2- site, O2- is bonded to three Na1+ and three Ni+3.18+ atoms to form distorted ONa3Ni3 octahedra that share corners with six ONa4Ni2 octahedra and edges with twelve ONa3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. In the fourteenth O2- site, O2- is bonded to three Na1+ and three Ni+3.18+ atoms to form a mixture of corner and edge-sharing ONa3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the fifteenth O2- site, O2- is bonded to three Na1+ and three Ni+3.18+ atoms to form ONa3Ni3 octahedra that share corners with six ONa3Ni3 octahedra and edges with twelve ONa4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the sixteenth O2- site, O2- is bonded to four Na1+ and two Ni+3.18+ atoms to form a mixture of distorted corner and edge-sharing ONa4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the seventeenth O2- site, O2- is