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Title: Materials Data on Ba2HoB2ClO6 by Materials Project

Abstract

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-more » 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.« less

Publication Date:
Other Number(s):
mp-558195
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Ba2HoB2ClO6; B-Ba-Cl-Ho-O
OSTI Identifier:
1270214
DOI:
10.17188/1270214

Citation Formats

The Materials Project. Materials Data on Ba2HoB2ClO6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1270214.
The Materials Project. Materials Data on Ba2HoB2ClO6 by Materials Project. United States. doi:10.17188/1270214.
The Materials Project. 2020. "Materials Data on Ba2HoB2ClO6 by Materials Project". United States. doi:10.17188/1270214. https://www.osti.gov/servlets/purl/1270214. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1270214,
title = {Materials Data on Ba2HoB2ClO6 by Materials Project},
author = {The Materials Project},
abstractNote = {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.},
doi = {10.17188/1270214},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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