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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on LaB5H5NO14 by Materials Project

LaB5NH5O14 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. La3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of La–O bond distances ranging from 2.53–2.72 Å. There are five inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.38 Å) B–O bond length. 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 1.47–1.50 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 is two shorter (1.36 Å) and one longer (1.41 Å) B–O bond length. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.36 Å) and one longer (1.39 Å) B–O bond length. N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.25–1.30 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.60 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 0.98 Å. In the third 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 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. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one La3+, one B3+, and one H1+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two B3+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one La3+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one La3+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one La3+ and two B3+ atoms. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one La3+ and two B3+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one La3+ and two B3+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one La3+ and two B3+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one La3+ and one N5+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one N5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted water-like geometry to one La3+ and two H1+ atoms. In the fourteenth O2- site, O2- is bonded in a water-like geometry to one La3+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaB5H5NO14 by Materials Project

LaB5NH5O14 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. La3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of La–O bond distances ranging from 2.56–2.70 Å. There are five inequivalent B3+ sites. In the first 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 1.37–1.39 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 1.47–1.50 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 is two shorter (1.36 Å) and one longer (1.41 Å) B–O bond length. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.36 Å) and one longer (1.39 Å) B–O bond length. N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.24–1.29 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.65 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 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. 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. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one La3+, one B3+, and one H1+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two B3+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one La3+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one La3+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one La3+ and two B3+ atoms. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one La3+ and two B3+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one La3+ and two B3+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one La3+ and two B3+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one La3+ and one N5+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the thirteenth O2- site, O2- is bonded in a water-like geometry to one La3+ and two H1+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted water-like geometry to one La3+ and two H1+ atoms.

36 MATERIALS SCIENCE↗