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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on ErBO3 by Materials Project

ErBO3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Er–O bond distances ranging from 2.27–2.68 Å. In the second Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Er–O bond distances ranging from 2.26–2.46 Å. In the third Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Er–O bond distances ranging from 2.27–2.49 Å. In the fourth Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Er–O bond distances ranging from 2.31–2.48 Å. In the fifth Er3+ site, Er3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Er–O bond distances ranging from 2.17–2.51 Å. In the sixth Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Er–O bond distances ranging from 2.24–2.57 Å. There are six 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 1.44–1.55 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.42 Å) B–O bond length. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.41 Å) B–O bond length. 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 1.45–1.56 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 1.44–1.55 Å. In the sixth 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 1.43–1.54 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Er3+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Er3+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Er3+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Er3+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Er3+ and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Er3+ and one B3+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Er3+ and two B3+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Er3+ and two B3+ atoms. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two Er3+ and one B3+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Er3+ and one B3+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to three Er3+ and one B3+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to three Er3+ and one B3+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Er3+ and one B3+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Er3+ and one B3+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Er3+ and one B3+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Er3+ and one B3+ atom. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to three Er3+ and one B3+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Er3+ and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er3B5O12 by Materials Project

Er3B5O12 crystallizes in the orthorhombic Pmna space group. The structure is three-dimensional. there are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Er–O bond distances ranging from 2.18–2.64 Å. In the second Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Er–O bond distances ranging from 2.23–2.48 Å. There are four inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There is two shorter (1.47 Å) and two longer (1.51 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 1.42–1.59 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 1.43–1.56 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 1.41–1.57 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Er3+ and two B3+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Er3+ and two B3+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Er3+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Er3+ and two equivalent B3+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Er3+ and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Er3+ and one B3+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Er3+ and two B3+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Er3+ and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er2B4O9 by Materials Project

Er2B4O9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Er–O bond distances ranging from 2.29–2.65 Å. In the second Er3+ site, Er3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Er–O bond distances ranging from 2.24–2.62 Å. There are four inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.40 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 1.46–1.51 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 1.47–1.56 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 1.44–1.49 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Er3+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Er3+ and two B3+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Er3+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Er3+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Er3+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Er3+ and two B3+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to three Er3+ and one B3+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Er3+ and two B3+ atoms. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two Er3+ and two B3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErBO3 by Materials Project

ErBO3 crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. Er3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Er–O bond distances ranging from 2.22–2.65 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.40 Å) B–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Er3+ and one B3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Er3+ and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er4(B2O5)3 by Materials Project

Er4(B2O5)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Er–O bond distances ranging from 2.23–2.64 Å. In the second Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Er–O bond distances ranging from 2.21–2.63 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form a mixture of corner and edge-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.54 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 1.46–1.50 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 1.43–1.51 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Er3+ and two equivalent B3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Er3+ and two B3+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Er3+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Er3+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Er3+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Er3+ and one B3+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to three Er3+ and one B3+ atom. In the eighth O2- site, O2- is bonded in a distorted L-shaped geometry to two equivalent Er3+ and two equivalent B3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErBO3 by Materials Project

ErBO3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to eight O2- atoms to form ErO8 hexagonal bipyramids that share corners with two equivalent ErO8 hexagonal bipyramids, corners with two equivalent BO4 tetrahedra, edges with six equivalent ErO8 hexagonal bipyramids, and edges with four BO4 tetrahedra. There are a spread of Er–O bond distances ranging from 2.25–2.45 Å. In the second Er3+ site, Er3+ is bonded to eight O2- atoms to form distorted ErO8 hexagonal bipyramids that share corners with two ErO8 hexagonal bipyramids, corners with two BO4 tetrahedra, edges with six ErO8 hexagonal bipyramids, and edges with four BO4 tetrahedra. There are a spread of Er–O bond distances ranging from 2.23–2.45 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with two ErO8 hexagonal bipyramids, corners with two BO4 tetrahedra, and edges with four ErO8 hexagonal bipyramids. 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 BO4 tetrahedra that share corners with two equivalent ErO8 hexagonal bipyramids, corners with two equivalent BO4 tetrahedra, and edges with four ErO8 hexagonal bipyramids. There is two shorter (1.44 Å) and two longer (1.51 Å) B–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Er3+ and one B3+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Er3+ and two B3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Er3+ and two equivalent B3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Er3+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Er3+ and one B3+ atom.

36 MATERIALS SCIENCE↗