Materials Data on Cs2MoN(Cl2O)2 by Materials Project
ONCsCs3Mo2NO3Cl8 crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of one ONCs cluster and one Cs3Mo2NO3Cl8 framework. In the ONCs cluster, Cs1+ is bonded in a 1-coordinate geometry to one O2- atom. The Cs–O bond length is 3.21 Å. N3+ is bonded in a single-bond geometry to one O2- atom. The N–O bond length is 1.20 Å. O2- is bonded in a distorted linear geometry to one Cs1+ and one N3+ atom. In the Cs3Mo2NO3Cl8 framework, there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.65–3.79 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to one O2- and eight Cl1- atoms. The Cs–O bond length is 3.73 Å. There are a spread of Cs–Cl bond distances ranging from 3.66–3.77 Å. In the third Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to two O2- and eight Cl1- atoms. There are one shorter (3.21 Å) and one longer (3.72 Å) Cs–O bond lengths. There are a spread of Cs–Cl bond distances ranging from 3.62–3.70 Å. There are two inequivalent Mo3+ sites. In the first Mo3+ site, Mo3+ is bonded in a distorted square pyramidal geometry to one O2- and four Cl1- atoms. The Mo–O bond length is 1.73 Å. All Mo–Cl bond lengths are 2.49 Å. In the second Mo3+ site, Mo3+ is bonded in a distorted square pyramidal geometry to one O2- and four Cl1- atoms. The Mo–O bond length is 1.73 Å. There are one shorter (2.48 Å) and three longer (2.49 Å) Mo–Cl bond lengths. N3+ is bonded in a single-bond geometry to one O2- atom. The N–O bond length is 1.20 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Cs1+ and one N3+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Mo3+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one Mo3+ atom. There are eight inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to three Cs1+ and one Mo3+ atom. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Cs1+ and one Mo3+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to three Cs1+ and one Mo3+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to three Cs1+ and one Mo3+ atom. In the fifth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to three Cs1+ and one Mo3+ atom. In the sixth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to three Cs1+ and one Mo3+ atom. In the seventh Cl1- site, Cl1- is bonded in a distorted single-bond geometry to three Cs1+ and one Mo3+ atom. In the eighth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Cs1+ and one Mo3+ atom.
- Research Organization:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Contributing Organization:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231
- OSTI ID:
- 1721091
- Report Number(s):
- mp-1182795
- Country of Publication:
- United States
- Language:
- English
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