Materials Data on Na10B18H6O35 by Materials Project

Abstract

Na10B18H6O35 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.30–2.61 Å. In the second Na1+ site, Na1+ is bonded in a 8-coordinate geometry to two H1+ and six O2- atoms. There are one shorter (2.44 Å) and one longer (2.65 Å) Na–H bond lengths. There are a spread of Na–O bond distances ranging from 2.29–2.75 Å. In the third Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.53 Å. In the fourth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.30–3.05 Å. In the fifth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.86 Å. In the sixth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.30–2.93 Å. In the seventh Na1+ site, Na1+ is bonded in a 7-coordinate geometry to one H1+ and six O2- atoms. The Na–H bond length is 2.39 Å. There are a spread of Na–O bond distances ranging from 2.41–2.72 Å. In the eighth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to two H1+ and eight O2- atoms. There are one shorter (2.35 Å) and one longer (2.41 Å) Na–H bond lengths. There are a spread of Na–O bond distances ranging from 2.43–2.85 Å. In the ninth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.79 Å. In the tenth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.61 Å. There are eighteen inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.52 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.53 Å. In the third B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.51 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.40 Å. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.38 Å. In the sixth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. In the seventh B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.39 Å) B–O bond length. In the eighth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.36 Å) and one longer (1.42 Å) B–O bond length. In the ninth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There is two shorter (1.46 Å) and two longer (1.52 Å) B–O bond length. In the tenth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.53 Å. In the eleventh B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.53 Å. In the twelfth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.52 Å. In the thirteenth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.39 Å) B–O bond length. In the fourteenth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.41 Å. In the fifteenth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.54 Å. In the sixteenth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.53 Å. In the seventeenth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.39 Å) B–O bond length. In the eighteenth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.39 Å) B–O bond length. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two Na1+ and 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 two Na1+ and two O2- atoms. There is one shorter (1.01 Å) and one longer (1.67 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.11 Å) and one longer (1.36 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 0.98 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one Na1+ and one O2- atom. The H–O bond length is 0.98 Å. There are thirty-five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Na1+ and two B3+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Na1+ and two B3+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Na1+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Na1+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Na1+ and two B3+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Na1+, one B3+, and one H1+ atom. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to two Na1+, one B3+, and one H1+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+ and two B3+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+ and two B3+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and two B3+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+ and two B3+ atoms. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+ and two B3+ atoms. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+ and two B3+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and two B3+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and two B3+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Na1+ and two B3+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Na1+ and two B3+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Na1+ and two B3+ atoms. In the twentieth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Na1+ and two B3+ atoms. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and two B3+ atoms. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and two B3+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted water-like geometry to one Na1+, one B3+, and one H1+ atom. In the twenty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one B3+, and two H1+ atoms. In the twenty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+ and two B3+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+ and two B3+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and two B3+ atoms. In the twenty-eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Na1+ and two B3+ atoms. In the twenty-ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+ and two B3+ atoms. In the thirtieth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two B3+ atoms. In the thirty-first O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one B3+, and one H1+ atom. In the thirty-second O2- site, O2- is bonded in a 2-coordinate geometry to three Na1+, one B3+, and one H1+ atom. In the thirty-third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Na1+ and two B3+ atoms. In the thirty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+ and two B3+ atoms. In the thirty-fifth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+, one B3+, and one H1+ atom.