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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Y(BO2)6 by Materials Project

Y(BO2)6 crystallizes in the trigonal R3c space group. The structure is three-dimensional. Y is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Y–O bond distances ranging from 2.36–2.49 Å. There are two inequivalent B sites. In the first 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 1.36–1.39 Å. In the second B site, B is bonded in a tetrahedral geometry to four O atoms. There are a spread of B–O bond distances ranging from 1.45–1.51 Å. There are four inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one Y and two B atoms. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Y and one B atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Y and two B atoms. In the fourth O site, O is bonded in a bent 120 degrees geometry to two B atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KBaY(BO2)6 by Materials Project

KBaY(B3O6)2 crystallizes in the trigonal R3 space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are three shorter (2.94 Å) and six longer (2.97 Å) K–O bond lengths. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.87–2.98 Å. Y3+ is bonded in an octahedral geometry to six O2- atoms. There are three shorter (2.28 Å) and three longer (2.29 Å) Y–O bond lengths. There are two 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 1.33–1.42 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.33 Å) and two longer (1.41 Å) B–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Ba2+ and two equivalent B3+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one K1+ and two equivalent B3+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Ba2+, one Y3+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Ba2+, one Y3+, and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y(BO2)3 by Materials Project

Y(BO2)3 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. Y3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Y–O bond distances ranging from 2.30–2.52 Å. There are three 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 1.43–1.56 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There is three shorter (1.46 Å) and one longer (1.55 Å) B–O bond length. 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 1.45–1.50 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three B3+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Y3+ and two B3+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Y3+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Y3+ and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Y3+ and two equivalent B3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YCo(BO2)5 by Materials Project

YCo(BO2)5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Y3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Y–O bond distances ranging from 2.27–2.94 Å. Co2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Co–O bond distances ranging from 2.06–2.40 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 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 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 1.47–1.51 Å. In the fourth 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 fifth 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. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Y3+, two equivalent Co2+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Y3+, one Co2+, and two B3+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Y3+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Y3+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Y3+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Co2+ and two B3+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Y3+, one Co2+, and two B3+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Co2+ and two B3+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Y3+ and two B3+ atoms. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Y3+ and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3Y(BO2)9 by Materials Project

YBa3B9O18 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.04 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.77 Å) and three longer (2.93 Å) Ba–O bond lengths. Y3+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Y–O bond lengths are 2.29 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 (1.41 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 1.33–1.42 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one B3+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Ba2+ and two equivalent B3+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, one Y3+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ba2+ and two equivalent B3+ atoms.

36 MATERIALS SCIENCE↗