Materials Data on CaMnZnAs2H3O10 by Materials Project

Abstract

CaMnZnAs2H3O10 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to four O2- atoms. There are a spread of Ca–O bond distances ranging from 2.10–2.29 Å. Mn3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.58–2.08 Å. Zn2+ is bonded in a distorted octahedral geometry to two H1+ and four O2- atoms. There is one shorter (1.78 Å) and one longer (1.87 Å) Zn–H bond length. There are a spread of Zn–O bond distances ranging from 1.72–2.35 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.33–2.41 Å. In the second As5+ site, As5+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.33–2.41 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to one Zn2+ and one O2- atom. The H–O bond length is 1.30 Å. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to one Zn2+ and one O2- atom. The H–O bond length is 1.28 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.36 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one As5+ atom. In the second O2- site, O2- is bonded in an L-shaped geometry to one Ca2+ and one As5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one As5+ atom. In the fourth O2- site, O2- is bonded in an L-shaped geometry to one Ca2+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn3+, one Zn2+, and one As5+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Mn3+, one Zn2+, and one As5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and one As5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and one As5+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Mn3+, one Zn2+, and two H1+ atoms. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one Mn3+, one Zn2+, and one H1+ atom.