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Title: Materials Data on LiScH2Se2O7 by Materials Project

Abstract

LiScH2Se2O7 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two ScO6 octahedra and corners with two equivalent LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–67°. There are a spread of Li–O bond distances ranging from 1.98–2.00 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two ScO6 octahedra and corners with two equivalent LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 63–64°. There are a spread of Li–O bond distances ranging from 1.99–2.02 Å. There are three inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Sc–O bond distances ranging from 2.08–2.14 Å. In the second Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with two LiO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 2.05–2.16 Å. In the third Sc3+ site, Sc3+ is bonded to six O2- atoms tomore » form ScO6 octahedra that share corners with four LiO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 2.07–2.17 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are four inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.70–1.74 Å. In the second Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.71 Å) and two longer (1.72 Å) Se–O bond length. In the third Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.70–1.75 Å. In the fourth Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.71–1.74 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Sc3+ and one Se4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sc3+ and one Se4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Sc3+ and one Se4+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to one Sc3+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Sc3+ and one Se4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sc3+ and one Se4+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sc3+ and one Se4+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Sc3+, and one Se4+ atom. In the ninth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Sc3+, and one Se4+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one Se4+ atom. In the eleventh O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Sc3+, and one Se4+ atom. In the twelfth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Sc3+, and one Se4+ atom. In the thirteenth O2- site, O2- is bonded to two Li1+ and two H1+ atoms to form distorted corner-sharing OLi2H2 tetrahedra. In the fourteenth O2- site, O2- is bonded to two Li1+ and two H1+ atoms to form distorted corner-sharing OLi2H2 tetrahedra.« less

Publication Date:
Other Number(s):
mp-1196171
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; LiScH2Se2O7; H-Li-O-Sc-Se
OSTI Identifier:
1757692
DOI:
https://doi.org/10.17188/1757692

Citation Formats

The Materials Project. Materials Data on LiScH2Se2O7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1757692.
The Materials Project. Materials Data on LiScH2Se2O7 by Materials Project. United States. doi:https://doi.org/10.17188/1757692
The Materials Project. 2020. "Materials Data on LiScH2Se2O7 by Materials Project". United States. doi:https://doi.org/10.17188/1757692. https://www.osti.gov/servlets/purl/1757692. Pub date:Thu Sep 03 00:00:00 EDT 2020
@article{osti_1757692,
title = {Materials Data on LiScH2Se2O7 by Materials Project},
author = {The Materials Project},
abstractNote = {LiScH2Se2O7 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two ScO6 octahedra and corners with two equivalent LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–67°. There are a spread of Li–O bond distances ranging from 1.98–2.00 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two ScO6 octahedra and corners with two equivalent LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 63–64°. There are a spread of Li–O bond distances ranging from 1.99–2.02 Å. There are three inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Sc–O bond distances ranging from 2.08–2.14 Å. In the second Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with two LiO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 2.05–2.16 Å. In the third Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with four LiO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 2.07–2.17 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are four inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.70–1.74 Å. In the second Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.71 Å) and two longer (1.72 Å) Se–O bond length. In the third Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.70–1.75 Å. In the fourth Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.71–1.74 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Sc3+ and one Se4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sc3+ and one Se4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Sc3+ and one Se4+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to one Sc3+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Sc3+ and one Se4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sc3+ and one Se4+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sc3+ and one Se4+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Sc3+, and one Se4+ atom. In the ninth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Sc3+, and one Se4+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one Se4+ atom. In the eleventh O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Sc3+, and one Se4+ atom. In the twelfth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Sc3+, and one Se4+ atom. In the thirteenth O2- site, O2- is bonded to two Li1+ and two H1+ atoms to form distorted corner-sharing OLi2H2 tetrahedra. In the fourteenth O2- site, O2- is bonded to two Li1+ and two H1+ atoms to form distorted corner-sharing OLi2H2 tetrahedra.},
doi = {10.17188/1757692},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {9}
}