DOI: 10.17188/1733922
title: Materials Data on Ba2Cu4As5H3O20 by Materials Project

description: Ba2Cu4As5H3O20 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.25 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.21 Å. In the third Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.27 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.24 Å. There are eight inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 trigonal bipyramids that share corners with five AsO4 tetrahedra and an edgeedge with one CuO5 trigonal bipyramid. There are a spread of Cu–O bond distances ranging from 1.94–2.47 Å. In the second Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 trigonal bipyramids that share corners with five AsO4 tetrahedra and an edgeedge with one CuO5 trigonal bipyramid. There are a spread of Cu–O bond distances ranging from 1.93–2.50 Å. In the third Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 trigonal bipyramids that share corners with five AsO4 tetrahedra and an edgeedge with one CuO5 trigonal bipyramid. There are a spread of Cu–O bond distances ranging from 1.93–2.50 Å. In the fourth Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 trigonal bipyramids that share corners with five AsO4 tetrahedra and an edgeedge with one CuO5 trigonal bipyramid. There are a spread of Cu–O bond distances ranging from 1.94–2.48 Å. In the fifth Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 trigonal bipyramids that share corners with five AsO4 tetrahedra and an edgeedge with one CuO5 trigonal bipyramid. There are a spread of Cu–O bond distances ranging from 1.92–2.41 Å. In the sixth Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 trigonal bipyramids that share corners with five AsO4 tetrahedra and an edgeedge with one CuO5 trigonal bipyramid. There are a spread of Cu–O bond distances ranging from 1.91–2.46 Å. In the seventh Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 trigonal bipyramids that share corners with five AsO4 tetrahedra and an edgeedge with one CuO5 trigonal bipyramid. There are a spread of Cu–O bond distances ranging from 1.90–2.44 Å. In the eighth Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 trigonal bipyramids that share corners with five AsO4 tetrahedra and an edgeedge with one CuO5 trigonal bipyramid. There are a spread of Cu–O bond distances ranging from 1.93–2.43 Å. There are ten inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four CuO5 trigonal bipyramids. There is three shorter (1.73 Å) and one longer (1.74 Å) As–O bond length. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four CuO5 trigonal bipyramids. There is three shorter (1.73 Å) and one longer (1.74 Å) As–O bond length. In the third As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four CuO5 trigonal bipyramids. There are a spread of As–O bond distances ranging from 1.71–1.75 Å. In the fourth As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four CuO5 trigonal bipyramids. There are a spread of As–O bond distances ranging from 1.71–1.79 Å. In the fifth As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four CuO5 trigonal bipyramids. There are a spread of As–O bond distances ranging from 1.71–1.75 Å. In the sixth As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four CuO5 trigonal bipyramids. There are a spread of As–O bond distances ranging from 1.70–1.80 Å. In the seventh As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four CuO5 trigonal bipyramids. There are a spread of As–O bond distances ranging from 1.70–1.78 Å. In the eighth As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four CuO5 trigonal bipyramids. There are a spread of As–O bond distances ranging from 1.71–1.77 Å. In the ninth As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four CuO5 trigonal bipyramids. There are a spread of As–O bond distances ranging from 1.70–1.77 Å. In the tenth As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four CuO5 trigonal bipyramids. There are a spread of As–O bond distances ranging from 1.71–1.78 Å. There are six 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 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a bent 150 degrees geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.61 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the sixth H1+ site, H1+ is bonded in a bent 150 degrees geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.60 Å) H–O bond length. There are forty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Ba2+, one As5+, and one H1+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, one As5+, and one H1+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one As5+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, one As5+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+, one As5+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one As5+, and one H1+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one As5+, and one H1+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+, one As5+, and one H1+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ba2+, one Cu2+, and one As5+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ba2+, one Cu2+, and one As5+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ba2+, one Cu2+, and one As5+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ba2+, one Cu2+, and one As5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ba2+, one Cu2+, and one As5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ba2+, one Cu2+, and one As5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ba2+, one Cu2+, and one As5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ba2+, one Cu2+, and one As5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+, one Cu2+, and one As5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+, one Cu2+, and one As5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+, one Cu2+, and one As5+ atom. In the twentieth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+, one Cu2+, and one As5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+, one Cu2+, and one As5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+, one Cu2+, and one As5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+, one Cu2+, and one As5+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+, one Cu2+, and one As5+ atom. In the twenty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, two Cu2+, and one As5+ atom. In the twenty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, two Cu2+, and one As5+ atom. In the twenty-seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, two Cu2+, and one As5+ atom. In the twenty-eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, two Cu2+, and one As5+ atom. In the twenty-ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, two Cu2+, and one As5+ atom. In the thirtieth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, two Cu2+, and one As5+ atom. In the thirty-first O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, two Cu2+, and one As5+ atom. In the thirty-second O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, two Cu2+, and one As5+ atom. In the thirty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one Cu2+, and one As5+ atom. In the thirty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one Cu2+, and one As5+ atom. In the thirty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one Cu2+, and one As5+ atom. In the thirty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one Cu2+, and one As5+ atom. In the thirty-seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Cu2+, and one As5+ atom. In the thirty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one Cu2+, and one As5+ atom. In the thirty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one Cu2+, and one As5+ atom. In the fortieth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Cu2+, and one As5+ atom.