10.17188/1200057
None Available
Materials Data on CaAs2(HO2)4 by Materials Project
LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
2020
Specialized Mix
36 MATERIALS SCIENCE
crystal structure
CaAs2(HO2)4
As-Ca-H-O
The Materials Project
2020
en
CaAs2(HO2)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.96 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 1.69–1.78 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 1.69–1.77 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.21 Å. In the second H1+ site, H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.21 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 distorted 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 linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.62 Å) H–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ca2+ and one As5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one As5+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one As5+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one As5+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one As5+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ca2+ and one As5+ atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+, one As5+, and one H1+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to one As5+ and two H1+ atoms.