DOI: 10.17188/1753382
title: Materials Data on K5Mo8As(H3O16)2 by Materials Project

description: K5Mo8AsH4O31H2O crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional and consists of four water molecules and one K5Mo8AsH4O31 framework. In the K5Mo8AsH4O31 framework, there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.91–3.37 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.80–3.26 Å. In the third K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.91–3.13 Å. There are four 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 1.74–2.47 Å. In the second Mo6+ site, Mo6+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.46 Å. In the third 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 1.74–2.43 Å. In the fourth Mo6+ site, Mo6+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.43 Å. As5+ is bonded in a tetrahedral geometry to four O2- atoms. All As–O bond lengths are 1.72 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.55 Å) H–O bond length. In the second 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 third 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 seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, two Mo6+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to four Mo6+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to four Mo6+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to two K1+ and two Mo6+ atoms. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to three H1+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+ and two Mo6+ atoms. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one Mo6+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one Mo6+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one Mo6+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one Mo6+ atom. In the thirteenth O2- site, O2- is bonded in a water-like geometry to one K1+ and two Mo6+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one Mo6+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one Mo6+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, two Mo6+, and one As5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two Mo6+ atoms.