Materials Data on Ba2HoB2ClO6 by Materials Project
Ba2HoB2O6Cl crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to seven O2- and two equivalent Cl1- atoms. There are a spread of Ba–O bond distances ranging from 2.76–2.99 Å. Both Ba–Cl bond lengths are 3.59 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to five O2- and four equivalent Cl1- atoms. There are a spread of Ba–O bond distances ranging from 2.66–3.00 Å. There are a spread of Ba–Cl bond distances ranging from 3.18–3.41 Å. Ho3+ is bonded to seven O2- atoms to form distorted edge-sharing HoO7 pentagonal bipyramids. There are a spread of Ho–O bond distances ranging from 2.26–2.41 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.36 Å) and two longer (1.40 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.40 Å) B–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Ba2+, one Ho3+, and one B3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, two equivalent Ho3+, and one B3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+, one Ho3+, and one B3+ atom. Cl1- is bonded in a 6-coordinate geometry to six Ba2+ 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:
- 1270214
- Report Number(s):
- mp-558195
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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