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Title: Materials Data on ScH3(ClO5)2 by Materials Project

Abstract

ScH3(O5Cl)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one ScH3(O5Cl)2 sheet oriented in the (-1, 0, 2) direction. Sc is bonded to six O atoms to form ScO6 octahedra that share corners with three ClO4 tetrahedra and an edgeedge with one ScO6 octahedra. There are a spread of Sc–O bond distances ranging from 2.04–2.20 Å. There are three inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one Sc and two H atoms. In the second O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.44 Å. In the third O site, O is bonded in a bent 150 degreesmore » geometry to one Sc and one Cl atom. The O–Cl bond length is 1.53 Å. In the fourth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.43 Å. In the fifth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.45 Å. In the sixth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Sc and one H atom. In the seventh O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.45 Å. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to one Sc and one Cl atom. The O–Cl bond length is 1.49 Å. In the ninth O site, O is bonded in a bent 150 degrees geometry to one Sc and one Cl atom. The O–Cl bond length is 1.48 Å. In the tenth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.44 Å. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded to four O atoms to form ClO4 tetrahedra that share a cornercorner with one ScO6 octahedra. The corner-sharing octahedral tilt angles are 33°. In the second Cl site, Cl is bonded to four O atoms to form ClO4 tetrahedra that share corners with two equivalent ScO6 octahedra. The corner-sharing octahedra tilt angles range from 37–45°.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-756748
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; ScH3(ClO5)2; Cl-H-O-Sc
OSTI Identifier:
1290615
DOI:
10.17188/1290615

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on ScH3(ClO5)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1290615.
Persson, Kristin, & Project, Materials. Materials Data on ScH3(ClO5)2 by Materials Project. United States. doi:10.17188/1290615.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on ScH3(ClO5)2 by Materials Project". United States. doi:10.17188/1290615. https://www.osti.gov/servlets/purl/1290615. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1290615,
title = {Materials Data on ScH3(ClO5)2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {ScH3(O5Cl)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one ScH3(O5Cl)2 sheet oriented in the (-1, 0, 2) direction. Sc is bonded to six O atoms to form ScO6 octahedra that share corners with three ClO4 tetrahedra and an edgeedge with one ScO6 octahedra. There are a spread of Sc–O bond distances ranging from 2.04–2.20 Å. There are three inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one Sc and two H atoms. In the second O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.44 Å. In the third O site, O is bonded in a bent 150 degrees geometry to one Sc and one Cl atom. The O–Cl bond length is 1.53 Å. In the fourth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.43 Å. In the fifth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.45 Å. In the sixth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Sc and one H atom. In the seventh O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.45 Å. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to one Sc and one Cl atom. The O–Cl bond length is 1.49 Å. In the ninth O site, O is bonded in a bent 150 degrees geometry to one Sc and one Cl atom. The O–Cl bond length is 1.48 Å. In the tenth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.44 Å. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded to four O atoms to form ClO4 tetrahedra that share a cornercorner with one ScO6 octahedra. The corner-sharing octahedral tilt angles are 33°. In the second Cl site, Cl is bonded to four O atoms to form ClO4 tetrahedra that share corners with two equivalent ScO6 octahedra. The corner-sharing octahedra tilt angles range from 37–45°.},
doi = {10.17188/1290615},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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