Materials Data on Na2Sb5C2S2N2(OF3)3 by Materials Project
Na2C2Sb5N2S2(OF3)3 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Na2C2Sb5N2S2(OF3)3 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to eight F1- atoms. There are a spread of Na–F bond distances ranging from 2.29–2.97 Å. In the second Na1+ site, Na1+ is bonded to six F1- atoms to form distorted edge-sharing NaF6 octahedra. There are a spread of Na–F bond distances ranging from 2.28–2.58 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.20 Å. The C–S bond length is 1.61 Å. In the second C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.19 Å. The C–S bond length is 1.62 Å. There are five inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a 5-coordinate geometry to one O2- and four F1- atoms. The Sb–O bond length is 2.23 Å. There are a spread of Sb–F bond distances ranging from 2.00–2.53 Å. In the second Sb3+ site, Sb3+ is bonded in a distorted rectangular see-saw-like geometry to two O2- and two F1- atoms. There are one shorter (2.01 Å) and one longer (2.28 Å) Sb–O bond lengths. There are one shorter (2.02 Å) and one longer (2.08 Å) Sb–F bond lengths. In the third Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to three O2- and one F1- atom. There are a spread of Sb–O bond distances ranging from 2.05–2.32 Å. The Sb–F bond length is 2.02 Å. In the fourth Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to one N3-, two O2-, and one F1- atom. The Sb–N bond length is 2.45 Å. There are one shorter (2.03 Å) and one longer (2.10 Å) Sb–O bond lengths. The Sb–F bond length is 1.98 Å. In the fifth Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to one N3-, one O2-, and two F1- atoms. The Sb–N bond length is 2.41 Å. The Sb–O bond length is 2.01 Å. There are one shorter (2.01 Å) and one longer (2.06 Å) Sb–F bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to one C4+ and one Sb3+ atom. In the second N3- site, N3- is bonded in a distorted single-bond geometry to one C4+ and one Sb3+ atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a single-bond geometry to one C4+ atom. In the second S2- site, S2- is bonded in a single-bond geometry to one C4+ atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb3+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Sb3+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Sb3+ atoms. There are nine inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to two Na1+ and one Sb3+ atom. In the second F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one Sb3+ atom. In the third F1- site, F1- is bonded in a 3-coordinate geometry to one Na1+ and two equivalent Sb3+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to two Na1+ and one Sb3+ atom. In the fifth F1- site, F1- is bonded in a bent 120 degrees geometry to one Na1+ and one Sb3+ atom. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one Sb3+ atom. In the seventh F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one Sb3+ atom. In the eighth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two equivalent Na1+ and one Sb3+ atom. In the ninth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Na1+ and one Sb3+ 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:
- 1736879
- Report Number(s):
- mp-1195293
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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