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Title: Materials Data on NaInH6(SeO4)2 by Materials Project

Abstract

NaInH6(SeO4)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Na1+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.42–2.44 Å. There are two inequivalent In1+ sites. In the first In1+ site, In1+ is bonded to four H1+ and two equivalent O2- atoms to form InH4O2 octahedra that share corners with two equivalent SeO4 tetrahedra. There is two shorter (1.70 Å) and two longer (1.71 Å) In–H bond length. Both In–O bond lengths are 2.39 Å. In the second In1+ site, In1+ is bonded to four H1+ and two equivalent O2- atoms to form InH4O2 octahedra that share corners with two equivalent SeO4 tetrahedra. All In–H bond lengths are 1.71 Å. Both In–O bond lengths are 2.37 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.73 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one In1+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one In1+more » atom. In the fourth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.63 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one In1+ atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one In1+ atom. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded to four O2- atoms to form SeO4 tetrahedra that share a cornercorner with one InH4O2 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Se–O bond distances ranging from 1.64–1.78 Å. In the second Se4+ site, Se4+ is bonded to four O2- atoms to form SeO4 tetrahedra that share a cornercorner with one InH4O2 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Se–O bond distances ranging from 1.64–1.77 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one H1+ and one Se4+ atom. In the second O2- site, O2- is bonded in a water-like geometry to one H1+ and one Se4+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Na1+ and one Se4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one Se4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one In1+, one H1+, and one Se4+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Na1+ and one Se4+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one In1+, one H1+, and one Se4+ atom.« less

Publication Date:
Other Number(s):
mp-1210806
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; NaInH6(SeO4)2; H-In-Na-O-Se
OSTI Identifier:
1652775
DOI:
https://doi.org/10.17188/1652775

Citation Formats

The Materials Project. Materials Data on NaInH6(SeO4)2 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1652775.
The Materials Project. Materials Data on NaInH6(SeO4)2 by Materials Project. United States. doi:https://doi.org/10.17188/1652775
The Materials Project. 2019. "Materials Data on NaInH6(SeO4)2 by Materials Project". United States. doi:https://doi.org/10.17188/1652775. https://www.osti.gov/servlets/purl/1652775. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1652775,
title = {Materials Data on NaInH6(SeO4)2 by Materials Project},
author = {The Materials Project},
abstractNote = {NaInH6(SeO4)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Na1+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.42–2.44 Å. There are two inequivalent In1+ sites. In the first In1+ site, In1+ is bonded to four H1+ and two equivalent O2- atoms to form InH4O2 octahedra that share corners with two equivalent SeO4 tetrahedra. There is two shorter (1.70 Å) and two longer (1.71 Å) In–H bond length. Both In–O bond lengths are 2.39 Å. In the second In1+ site, In1+ is bonded to four H1+ and two equivalent O2- atoms to form InH4O2 octahedra that share corners with two equivalent SeO4 tetrahedra. All In–H bond lengths are 1.71 Å. Both In–O bond lengths are 2.37 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.73 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one In1+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one In1+ atom. In the fourth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.63 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one In1+ atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one In1+ atom. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded to four O2- atoms to form SeO4 tetrahedra that share a cornercorner with one InH4O2 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Se–O bond distances ranging from 1.64–1.78 Å. In the second Se4+ site, Se4+ is bonded to four O2- atoms to form SeO4 tetrahedra that share a cornercorner with one InH4O2 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Se–O bond distances ranging from 1.64–1.77 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one H1+ and one Se4+ atom. In the second O2- site, O2- is bonded in a water-like geometry to one H1+ and one Se4+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Na1+ and one Se4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one Se4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one In1+, one H1+, and one Se4+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Na1+ and one Se4+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one In1+, one H1+, and one Se4+ atom.},
doi = {10.17188/1652775},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}