Materials Data on ErCuTe2BrO6 by Materials Project
ErCuTe2O6Br crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Er3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Er–O bond distances ranging from 2.30–2.57 Å. Cu2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- and one Br1- atom. There are a spread of Cu–O bond distances ranging from 1.93–2.01 Å. The Cu–Br bond length is 3.03 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and two equivalent Br1- atoms. There are a spread of Te–O bond distances ranging from 1.90–1.94 Å. There are one shorter (3.37 Å) and one longer (3.38 Å) Te–Br bond lengths. In the second Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and one Br1- atom. There are a spread of Te–O bond distances ranging from 1.91–1.93 Å. The Te–Br bond length is 3.24 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Er3+, one Cu2+, and one Te4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Er3+, one Cu2+, and one Te4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Er3+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Er3+, one Cu2+, and one Te4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Er3+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Er3+, one Cu2+, and one Te4+ atom. Br1- is bonded in a 4-coordinate geometry to one Cu2+ and three Te4+ 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:
- 1271116
- Report Number(s):
- mp-559895
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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