Materials Data on Na3Ni2P2(CO7)2 by Materials Project
Na3Ni2P2(CO7)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.30–2.88 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.30–2.62 Å. In the third Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.95 Å. There are two inequivalent Ni+3.50+ sites. In the first Ni+3.50+ site, Ni+3.50+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of Ni–O bond distances ranging from 1.96–2.06 Å. In the second Ni+3.50+ site, Ni+3.50+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of Ni–O bond distances ranging from 1.96–2.08 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.25–1.31 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.24–1.31 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four NiO6 octahedra. The corner-sharing octahedra tilt angles range from 41–46°. There is one shorter (1.54 Å) and three longer (1.55 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four NiO6 octahedra. The corner-sharing octahedra tilt angles range from 39–49°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ni+3.50+, and one C4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Ni+3.50+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ni+3.50+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Ni+3.50+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Ni+3.50+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ni+3.50+, and one C4+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ni+3.50+, and one C4+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one C4+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one C4+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ni+3.50+, and one C4+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Ni+3.50+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Ni+3.50+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ni+3.50+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ni+3.50+, and one P5+ 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:
- 1298200
- Report Number(s):
- mp-768098
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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Materials Data on Na3Ni2P2(CO7)2 by Materials Project
Materials Data on Na3Ni2P2(CO7)2 by Materials Project