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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CeB2ClO4 by Materials Project

CeB2O4Cl crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ce3+ is bonded in a 10-coordinate geometry to seven O2- and three equivalent Cl1- atoms. There are a spread of Ce–O bond distances ranging from 2.39–2.92 Å. There are a spread of Ce–Cl bond distances ranging from 2.96–3.24 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.33 Å) and two longer (1.40 Å) B–O bond length. In the second 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. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ce3+ and two B3+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ce3+ and two B3+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ce3+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ce3+ and one B3+ atom. Cl1- is bonded in a 3-coordinate geometry to three equivalent Ce3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce3B2(ClO2)3 by Materials Project

Ce3B2(O2Cl)3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Ce3+ is bonded in a 10-coordinate geometry to six equivalent O2- and four equivalent Cl1- atoms. There are a spread of Ce–O bond distances ranging from 2.44–2.91 Å. There are a spread of Ce–Cl bond distances ranging from 2.88–3.20 Å. B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.38 Å. O2- is bonded in a distorted single-bond geometry to three equivalent Ce3+ and one B3+ atom. Cl1- is bonded in a 2-coordinate geometry to four equivalent Ce3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeB4ClO8 by Materials Project

CeB4O8Cl crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Ce is bonded in a 2-coordinate geometry to eight O and two equivalent Cl atoms. There are a spread of Ce–O bond distances ranging from 2.10–2.80 Å. There are one shorter (2.81 Å) and one longer (2.87 Å) Ce–Cl bond lengths. There are four inequivalent B sites. In the first 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 1.45–1.50 Å. In the second B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.37 Å) and one longer (1.40 Å) B–O bond length. 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 1.44–1.50 Å. In the fourth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.36–1.40 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Ce and two B atoms. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Ce and two B atoms. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Ce and one B atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Ce and two B atoms. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Ce and two B atoms. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to one Ce and one B atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Ce and two B atoms. In the eighth O site, O is bonded in a bent 120 degrees geometry to one Ce and two B atoms. Cl is bonded in a bent 120 degrees geometry to two equivalent Ce atoms.

36 MATERIALS SCIENCE↗