DOI: 10.17188/1704961
title: Materials Data on K4V4As6H12O31 by Materials Project

description: K4V4As6H12O31 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 5-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.76–3.23 Å. In the second K1+ site, K1+ is bonded in a 5-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.75–3.26 Å. In the third K1+ site, K1+ is bonded in a 12-coordinate geometry to three H1+ and nine O2- atoms. There are a spread of K–H bond distances ranging from 2.79–3.06 Å. There are a spread of K–O bond distances ranging from 2.77–3.37 Å. In the fourth 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 2.69–3.20 Å. There are four inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.63–2.36 Å. In the second V5+ site, V5+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with five AsO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.64–2.34 Å. In the third V5+ site, V5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.65–2.05 Å. In the fourth V5+ site, V5+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share corners with four AsO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.64–2.06 Å. There are six inequivalent As+4.33+ sites. In the first As+4.33+ site, As+4.33+ is bonded to four O2- atoms to form AsO4 tetrahedra that share a cornercorner with one VO5 trigonal bipyramid. There is two shorter (1.69 Å) and two longer (1.76 Å) As–O bond length. In the second As+4.33+ site, As+4.33+ is bonded to four O2- atoms to form AsO4 tetrahedra that share a cornercorner with one VO6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of As–O bond distances ranging from 1.69–1.77 Å. In the third As+4.33+ site, As+4.33+ is bonded to four O2- atoms to form AsO4 tetrahedra that share a cornercorner with one VO6 octahedra and a cornercorner with one VO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 52°. There are a spread of As–O bond distances ranging from 1.71–1.74 Å. In the fourth As+4.33+ site, As+4.33+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 44–53°. There are a spread of As–O bond distances ranging from 1.71–1.74 Å. In the fifth As+4.33+ site, As+4.33+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent VO5 trigonal bipyramids. There is three shorter (1.70 Å) and one longer (1.83 Å) As–O bond length. In the sixth As+4.33+ site, As+4.33+ is bonded to four O2- atoms to form AsO4 tetrahedra that share a cornercorner with one VO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of As–O bond distances ranging from 1.69–1.83 Å. There are twelve 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 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 linear geometry to one K1+ and two O2- atoms. There is one shorter (1.06 Å) and one longer (1.44 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.05 Å) and one longer (1.47 Å) H–O bond length. In the fifth 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 sixth 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 seventh 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 eighth 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 ninth 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 tenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one K1+ and one O2- atom. The H–O bond length is 0.98 Å. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one K1+ and one O2- atom. The H–O bond length is 0.98 Å. There are thirty-one inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one As+4.33+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one As+4.33+, and one H1+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one V5+, and one As+4.33+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one V5+, and one As+4.33+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one As+4.33+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one As+4.33+, and one H1+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one K1+ and one V5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one V5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one V5+, and one As+4.33+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one V5+, and one As+4.33+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one V5+, and one As+4.33+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one V5+, and one As+4.33+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one V5+, and one As+4.33+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one V5+, and one As+4.33+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V5+ and one As+4.33+ atom. In the sixteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V5+ and one As+4.33+ atom. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one V5+, and one As+4.33+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one V5+, and one As+4.33+ atom. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one V5+ atom. In the twentieth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one V5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one V5+, and one As+4.33+ atom. In the twenty-second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one V5+, and one As+4.33+ atom. In the twenty-third O2- site, O2- is bonded in a water-like geometry to one K1+ and two H1+ atoms. In the twenty-fourth O2- site, O2- is bonded in a water-like geometry to one K1+ and two H1+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to two K1+, one V5+, and one As+4.33+ atom. In the twenty-sixth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one V5+, and one As+4.33+ atom. In the twenty-seventh O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one As+4.33+, and one H1+ atom. In the twenty-eighth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one As+4.33+, and one H1+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+, one As+4.33+, and one H1+ atom. In the thirtieth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+, one As+4.33+, and one H1+ atom. In the thirty-first O2- site, O2- is bonded in a water-like geometry to two K1+ and two H1+ atoms.