Materials Data on CsMoAsH2O7 by Materials Project
CsMoAsH2O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Cs–O bond distances ranging from 3.06–3.47 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Cs–O bond distances ranging from 3.18–3.49 Å. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.38 Å. In the second Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.39 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 1.71–1.77 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 1.69–1.76 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 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 third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Mo6+ and one As5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mo6+ and one As5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mo6+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one As5+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Mo6+, and one As5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Mo6+, and one As5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one As5+, and one H1+ atom. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to two Cs1+, one As5+, and one H1+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two Cs1+ and one Mo6+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one Mo6+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to two Cs1+ and one Mo6+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Mo6+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+ and two Mo6+ atoms. In the fourteenth O2- site, O2- is bonded in a water-like geometry to two Cs1+ and two H1+ atoms.