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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on BaAsH3O5 by Materials Project

BaAsH3O5 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to one H1+ and nine O2- atoms. The Ba–H bond length is 2.87 Å. There are a spread of Ba–O bond distances ranging from 2.74–3.27 Å. As5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.70–1.79 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.65 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.73 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a single-bond geometry to one Ba2+ and one O2- atom. The H–O bond length is 1.00 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one As5+, and two H1+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to two equivalent Ba2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Ba2+, one As5+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one As5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaAsHO4 by Materials Project

Ba(AsO3OH) crystallizes in the orthorhombic Pbca 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 nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.04 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.69–3.13 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.70–1.80 Å. In the second As5+ site, As5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.71–1.79 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.50 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.52 Å) H–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one As5+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one As5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ba2+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ba2+, one As5+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Ba2+ and one As5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one As5+, and one H1+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one As5+, and one H1+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one As5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3As4(HO7)2 by Materials Project

Ba3As4(HO7)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.80–3.15 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.69–3.16 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form corner-sharing AsO4 tetrahedra. There are a spread of As–O bond distances ranging from 1.69–1.88 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form corner-sharing AsO4 tetrahedra. There are a spread of As–O bond distances ranging from 1.69–1.78 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Ba2+ and two As5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one As5+, and one H1+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one As5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+ and one As5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one As5+ atom.

36 MATERIALS SCIENCE↗