Materials Data on Nd5As4(ClO4)3 by Materials Project
Nd5As4(O4Cl)3 is Zircon-derived structured and crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are three inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.30–2.63 Å. In the second Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to four O2- and four Cl1- atoms. There are a spread of Nd–O bond distances ranging from 2.31–2.60 Å. There are a spread of Nd–Cl bond distances ranging from 3.09–3.15 Å. In the third Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.39–2.54 Å. There are two inequivalent As3+ sites. In the first As3+ site, As3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.78–1.85 Å. In the second As3+ site, As3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.79–1.88 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Nd3+ and one As3+ atom. In the second O2- site, O2- is bonded to three Nd3+ and one As3+ atom to form distorted edge-sharing ONd3As tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Nd3+ and one As3+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one As3+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one As3+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Nd3+ and one As3+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three equivalent Nd3+ atoms. In the second Cl1- site, Cl1- is bonded in a linear geometry to two equivalent Nd3+ atoms.
- 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:
- 1269607
- Report Number(s):
- mp-556908
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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