Results for “BO3” — Page 29

DOE OSTI2020

Materials Data on Li4Ca(BO3)2 by Materials Project

Li4CaB2O6 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with three equivalent CaO6 octahedra, corners with two equivalent LiO4 tetrahedra, corners with three equivalent LiO5 trigonal bipyramids, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 18–80°. There is two shorter (1.94 Å) and two longer (1.98 Å) Li–O bond length. In the second Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 trigonal bipyramids that share corners with three equivalent LiO4 tetrahedra, corners with two equivalent LiO5 trigonal bipyramids, edges with two equivalent CaO6 octahedra, edges with two equivalent LiO4 tetrahedra, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 2.01–2.24 Å. Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six equivalent LiO4 tetrahedra, edges with two equivalent CaO6 octahedra, and edges with four equivalent LiO5 trigonal bipyramids. There are four shorter (2.35 Å) and two longer (2.45 Å) Ca–O bond lengths. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.40 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Ca2+, and one B3+ atom. In the second O2- site, O2- is bonded to four Li1+ and one B3+ atom to form a mixture of distorted corner and edge-sharing OLi4B trigonal bipyramids. In the third O2- site, O2- is bonded to two Li1+, two equivalent Ca2+, and one B3+ atom to form a mixture of distorted corner and edge-sharing OLi2Ca2B trigonal bipyramids.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on CdCu2(BO3)2 by Materials Project

Cu2CdB2O6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.90–1.98 Å. In the second Cu2+ site, Cu2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.86–2.65 Å. Cd2+ is bonded to six O2- atoms to form edge-sharing CdO6 octahedra. There are a spread of Cd–O bond distances ranging from 2.26–2.56 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 are a spread of B–O bond distances ranging from 1.36–1.42 Å. 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 1.34–1.43 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one B3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Cu2+, two equivalent Cd2+, and one B3+ atom. In the third O2- site, O2- is bonded to two Cu2+ and two equivalent Cd2+ atoms to form distorted corner-sharing OCd2Cu2 tetrahedra. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Cu2+, one Cd2+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Cu2+, one Cd2+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Cu2+ and two B3+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li3Al(BO3)2 by Materials Project

Li3AlB2O6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two LiO4 tetrahedra, corners with three equivalent AlO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–2.03 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra, corners with four LiO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.05 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent AlO4 tetrahedra, corners with four LiO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.90–2.33 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with six LiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.75–1.81 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 are a spread of B–O bond distances ranging from 1.35–1.41 Å. 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 1.35–1.43 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and one B3+ atom to form distorted OLi3B tetrahedra that share a cornercorner with one OLi2AlB tetrahedra, corners with three equivalent OLi3B trigonal pyramids, and an edgeedge with one OLi3B tetrahedra. In the second O2- site, O2- is bonded to two Li1+, one Al3+, and one B3+ atom to form corner-sharing OLi2AlB tetrahedra. In the third O2- site, O2- is bonded to three Li1+ and one B3+ atom to form distorted corner-sharing OLi3B trigonal pyramids. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Al3+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Al3+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Al3+, and one B3+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on CoCu2(BO3)2 by Materials Project

Cu2CoB2O6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Co2+ is bonded to six O2- atoms to form edge-sharing CoO6 octahedra. There are a spread of Co–O bond distances ranging from 2.09–2.30 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.92–2.61 Å. In the second Cu2+ site, Cu2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.88–2.45 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 two shorter (1.36 Å) and one longer (1.42 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 1.34–1.44 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Co2+, two equivalent Cu2+, and one B3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Co2+, one Cu2+, and one B3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Co2+, two equivalent Cu2+, and one B3+ atom. In the fourth O2- site, O2- is bonded to two equivalent Co2+ and two Cu2+ atoms to form corner-sharing OCo2Cu2 tetrahedra. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Cu2+ and one B3+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Cu2+ and two B3+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on CsNb(BO3)2 by Materials Project

CsNbOB2O5 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Cs–O bond distances ranging from 3.17–3.37 Å. Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Nb–O bond distances ranging from 1.81–2.29 Å. 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. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Cs1+, one Nb5+, and one B3+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one Nb5+, and one B3+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to two equivalent Nb5+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Cs1+ and two equivalent B3+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on KZn4(BO3)3 by Materials Project

KZn4B3O9 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to four O2- atoms. There are two shorter (2.82 Å) and two longer (2.90 Å) K–O bond lengths. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form corner-sharing ZnO4 tetrahedra. There is two shorter (1.97 Å) and two longer (1.99 Å) Zn–O bond length. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form corner-sharing ZnO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.93–2.03 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 are a spread of B–O bond distances ranging from 1.35–1.42 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.39 Å) B–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, two Zn2+, and one B3+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Zn2+, and one B3+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to two Zn2+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Zn2+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to two Zn2+ and one B3+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Ba3In(BO3)3 by Materials Project

Ba3InB3O9 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–2.97 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded in an octahedral geometry to six equivalent O2- atoms. All In–O bond lengths are 2.19 Å. In the second In3+ site, In3+ is bonded in an octahedral geometry to six equivalent O2- atoms. All In–O bond lengths are 2.24 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.40 Å) B–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+, one In3+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Ba2+ and one B3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Ba2+, one In3+, and one B3+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on CsTa(BO3)2 by Materials Project

CsTaOB2O5 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Cs–O bond distances ranging from 3.16–3.40 Å. Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Ta–O bond distances ranging from 1.88–2.09 Å. 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. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Cs1+, one Ta5+, and one B3+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one Ta5+, and one B3+ atom. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Cs1+ and two equivalent B3+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020