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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on NdB5IO11 by Materials Project

NdB5O11I crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Nd2+ is bonded in a 1-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.17–3.08 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 1.37–1.40 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 1.44–1.54 Å. In the third 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 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 to four O2- atoms to form corner-sharing BO4 tetrahedra. There is two shorter (1.44 Å) and two longer (1.52 Å) B–O bond length. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nd2+ and two B3+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one I5+ atom. The O–I bond length is 1.84 Å. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nd2+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Nd2+ and one I5+ atom. The O–I bond length is 1.84 Å. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Nd2+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Nd2+ and two B3+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nd2+ and one B3+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nd2+ and two B3+ atoms. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Nd2+ and two B3+ atoms. I5+ is bonded in a distorted water-like geometry to two O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdB7IO15 by Materials Project

NdB7O15I crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Nd is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.23–2.67 Å. There are seven inequivalent B sites. In the first B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.37 Å) and one longer (1.38 Å) B–O bond length. In the second B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.43–1.54 Å. In the third B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.42–1.52 Å. In the fourth B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.42–1.51 Å. In the fifth B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.37 Å) and one longer (1.38 Å) B–O bond length. In the sixth B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.36 Å) and two longer (1.37 Å) B–O bond length. In the seventh B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.37 Å) and one longer (1.38 Å) B–O bond length. There are fifteen inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to two B atoms. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Nd and two B atoms. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Nd and two B atoms. In the fourth O site, O is bonded in a trigonal planar geometry to three B atoms. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Nd and two B atoms. In the sixth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the seventh O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the eighth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to one Nd and two B atoms. In the tenth O site, O is bonded in a bent 120 degrees geometry to one O and one I atom. The O–O bond length is 1.31 Å. The O–I bond length is 2.19 Å. In the eleventh O site, O is bonded in a distorted bent 120 degrees geometry to one Nd and two B atoms. In the twelfth O site, O is bonded in a single-bond geometry to one Nd atom. In the thirteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Nd and two B atoms. In the fourteenth O site, O is bonded in a water-like geometry to one Nd and one O atom. In the fifteenth O site, O is bonded in a single-bond geometry to one B atom. I is bonded in a single-bond geometry to one O atom.

36 MATERIALS SCIENCE↗