Materials Data on K3Be2H7C3O13 by Materials Project

Abstract

K3Be2C3H7O13 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent K1+ sites. In the first 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 2.71–3.30 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to one H1+ and seven O2- atoms. The K–H bond length is 2.80 Å. There are a spread of K–O bond distances ranging from 2.71–3.08 Å. In the third K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.70–3.01 Å. In the fourth 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 2.69–3.14 Å. In the fifth K1+ site, K1+ is bonded in a 8-coordinate geometry to two H1+ and six O2- atoms. There are one shorter (2.85 Å) and one longer (2.95 Å) K–H bond lengths. There are a spread of K–O bond distances ranging from 2.74–2.98 Å. In the sixth K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.77–2.90 Å. There are four inequivalent Be2+ sites. In the first Be2+ site, Be2+ is bonded to four O2- atoms to form corner-sharing BeO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.63–1.65 Å. In the second Be2+ site, Be2+ is bonded to four O2- atoms to form corner-sharing BeO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.63–1.66 Å. In the third Be2+ site, Be2+ is bonded to four O2- atoms to form corner-sharing BeO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.62–1.67 Å. In the fourth Be2+ site, Be2+ is bonded to four O2- atoms to form corner-sharing BeO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.63–1.66 Å. There are six inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.26–1.32 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.27–1.33 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.27–1.32 Å. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.28 Å) and two longer (1.31 Å) C–O bond length. In the fifth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.26 Å) and two longer (1.32 Å) C–O bond length. In the sixth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.26 Å) and two longer (1.32 Å) C–O bond length. There are fourteen 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 0.98 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 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 1.00 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 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 0.99 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one K1+ and 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 0.99 Å. In the tenth 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 eleventh H1+ site, H1+ is bonded in a single-bond geometry to one K1+ and one O2- atom. The H–O bond length is 0.99 Å. In the twelfth 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 thirteenth 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 fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are twenty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a tetrahedral geometry to four Be2+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+, one Be2+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Be2+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Be2+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Be2+ and one C4+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one C4+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Be2+ and one C4+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Be2+, and one C4+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one C4+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+, one Be2+, and one C4+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Be2+, and one C4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one C4+ atom. In the fourteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two K1+, one Be2+, and one C4+ atom. In the fifteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one K1+, one Be2+, and one C4+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one C4+ atom. In the seventeenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Be2+ and one C4+ atom. In the eighteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one K1+, one Be2+, and one C4+ atom. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one C4+ atom. In the twentieth O2- site, O2- is bonded in a water-like geometry to two K1+ and two H1+ atoms. In the twenty-first O2- site, O2- is bonded in a water-like geometry to three K1+ and two H1+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted water-like geometry to two K1+ and two H1+ atoms. 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 distorted water-like geometry to one K1+ and two H1+ atoms. In the twenty-fifth O2- site, O2- is bonded in a water-like geometry to two K1+ and two H1+ atoms. In the twenty-sixth O2- site, O2- is bonded in a water-like geometry to one K1+ and two H1+ atoms.