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DOE OSTI2020

Materials Data on Na4Li5(BO3)3 by Materials Project

Na4Li5(BO3)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 1-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.83 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.85 Å. There are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form a mixture of edge and corner-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.90–2.06 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.05–2.46 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form a mixture of edge and corner-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.92–2.02 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 (1.38 Å) and two longer (1.39 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 1.38–1.41 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+, four Li1+, and one B3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, three Li1+, and one B3+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to three Na1+, two Li1+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four Na1+, one Li1+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+, two equivalent Li1+, and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrCu2(BO3)2 by Materials Project

SrCu2(BO3)2 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Sr–O bond lengths are 2.67 Å. In the second Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Sr–O bond lengths are 2.67 Å. In the third Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Sr–O bond lengths are 2.67 Å. There are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.94 Å) and two longer (1.97 Å) Cu–O bond length. In the second Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.94 Å) and two longer (1.97 Å) Cu–O bond length. In the third Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.94 Å) and two longer (1.97 Å) Cu–O bond length. There are three 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 (1.39 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.39 Å) B–O bond length. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.39 Å) B–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Sr2+, one Cu2+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Nd(BO3)2 by Materials Project

Na3Nd(BO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to seven O2- atoms to form distorted NaO7 pentagonal bipyramids that share a cornercorner with one NdO8 hexagonal bipyramid, an edgeedge with one NdO8 hexagonal bipyramid, an edgeedge with one NaO7 pentagonal bipyramid, and faces with two equivalent NdO8 hexagonal bipyramids. There are a spread of Na–O bond distances ranging from 2.39–2.68 Å. In the second Na1+ site, Na1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.39 Å. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.26–2.69 Å. Nd3+ is bonded to eight O2- atoms to form distorted NdO8 hexagonal bipyramids that share corners with two equivalent NdO8 hexagonal bipyramids, a cornercorner with one NaO7 pentagonal bipyramid, an edgeedge with one NdO8 hexagonal bipyramid, an edgeedge with one NaO7 pentagonal bipyramid, and faces with two equivalent NaO7 pentagonal bipyramids. There are a spread of Nd–O bond distances ranging from 2.39–2.54 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 (1.39 Å) and one 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 1.37–1.41 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+, two equivalent Nd3+, and one B3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Nd3+, and one B3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Na1+, one Nd3+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one Nd3+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Na1+, one Nd3+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to two Na1+, two equivalent Nd3+, and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrBe2(BO3)2 by Materials Project

SrBe2(BO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–3.03 Å. There are two inequivalent Be2+ sites. In the first Be2+ site, Be2+ is bonded to four O2- atoms to form corner-sharing BeO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.61–1.69 Å. In the second Be2+ site, Be2+ is bonded to four O2- atoms to form edge-sharing BeO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.61–1.70 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 1.37–1.40 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 1.37–1.40 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, one Be2+, and one B3+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Sr2+, two equivalent Be2+, and one B3+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, two equivalent Be2+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sr2+, one Be2+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Sr2+, one Be2+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Sr2+, one Be2+, and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NbTl(BO3)2 by Materials Project

NbTl(BO3)2 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles are 23°. There are a spread of Nb–O bond distances ranging from 1.81–2.28 Å. Tl1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tl–O bond distances ranging from 2.79–3.41 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 (1.37 Å) and one 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 is two shorter (1.36 Å) and one longer (1.40 Å) B–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nb5+, one Tl1+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Nb5+, one Tl1+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Tl1+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Nb5+, two equivalent Tl1+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one Nb5+, one Tl1+, and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2Zn(BO3)2 by Materials Project

Ba2Zn(BO3)2 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.66–3.07 Å. In the second Ba2+ site, Ba2+ is bonded to six O2- atoms to form distorted BaO6 pentagonal pyramids that share corners with three ZnO4 tetrahedra and an edgeedge with one BaO7 hexagonal pyramid. There are a spread of Ba–O bond distances ranging from 2.61–2.88 Å. In the third Ba2+ site, Ba2+ is bonded to seven O2- atoms to form distorted BaO7 hexagonal pyramids that share corners with two equivalent ZnO4 tetrahedra, an edgeedge with one BaO6 pentagonal pyramid, and an edgeedge with one ZnO4 tetrahedra. There are a spread of Ba–O bond distances ranging from 2.67–2.96 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.10 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two equivalent BaO7 hexagonal pyramids and a cornercorner with one BaO6 pentagonal pyramid. There is two shorter (1.97 Å) and two longer (2.00 Å) Zn–O bond length. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two equivalent BaO6 pentagonal pyramids and an edgeedge with one BaO7 hexagonal pyramid. There are a spread of Zn–O bond distances ranging from 1.96–1.99 Å. There are four inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.39 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 1.38–1.41 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.39 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 1.38–1.41 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, one Zn2+, and one B3+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Zn2+, and one B3+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Zn2+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Zn2+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Zn2+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Zn2+, and one B3+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one B3+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one B3+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one B3+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Zn2+, and one B3+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one B3+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Zn2+, and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2Cu(BO3)2 by Materials Project

Ba2Cu(BO3)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.68–2.97 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.83–3.17 Å. In the third Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.07 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a 4-coordinate geometry to four O2- atoms. There is two shorter (1.95 Å) and two longer (2.03 Å) Cu–O bond length. In the second Cu2+ site, Cu2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.94 Å) and two longer (2.00 Å) Cu–O bond length. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.36 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 is one shorter (1.37 Å) and two longer (1.40 Å) B–O bond length. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.35 Å) and two longer (1.42 Å) B–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, one Cu2+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one B3+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, one Cu2+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one B3+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, one Cu2+, and one B3+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+, one Cu2+, and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaZr(BO3)2 by Materials Project

BaZr(BO3)2 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Ba2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Ba–O bond lengths are 2.83 Å. Zr4+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Zr–O bond lengths are 2.11 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 1-coordinate geometry to one Ba2+, one Zr4+, and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Gd(BO3)2 by Materials Project

Li3Gd(BO3)2 crystallizes in the monoclinic P2_1/c 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 a mixture of corner and edge-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.98–2.09 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form a mixture of distorted corner and edge-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.10 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form a mixture of distorted corner and edge-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.90–1.99 Å. Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.34–2.68 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 1.38–1.41 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 six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two Li1+, one Gd3+, and one B3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Gd3+, and one B3+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Gd3+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Gd3+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two equivalent Gd3+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Gd3+, and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn3(BO3)2 by Materials Project

Zn3(BO3)2 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are six inequivalent Zn2+ sites. In the first 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 1.94–2.03 Å. 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 1.94–2.03 Å. In the third 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 1.96–2.01 Å. In the fourth Zn2+ site, Zn2+ is bonded to four O2- atoms to form a mixture of edge and corner-sharing ZnO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.95–2.04 Å. In the fifth 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 1.96–2.01 Å. In the sixth Zn2+ site, Zn2+ is bonded to four O2- atoms to form a mixture of edge and corner-sharing ZnO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.95–2.04 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 one shorter (1.38 Å) and two longer (1.39 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.39 Å) B–O bond length. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.39 Å. In the fourth 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 twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two Zn2+ and one B3+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two Zn2+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Zn2+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two 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. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Zn2+ and one B3+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zn2+ and one B3+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Zn2+ and one B3+ atom. In the ninth O2- site, O2- is bonded in a trigonal planar geometry to two Zn2+ and one B3+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zn2+ and one B3+ atom. In the eleventh O2- site, O2- is bonded in a trigonal planar geometry to two Zn2+ and one B3+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Zn2+ and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3La2(BO3)3 by Materials Project

Na3La2(BO3)3 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–3.02 Å. In the second Na1+ site, Na1+ is bonded in a distorted water-like geometry to two equivalent O2- atoms. Both Na–O bond lengths are 2.50 Å. In the third Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.51–2.83 Å. La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.44–2.72 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.39 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 (1.40 Å) B–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Na1+, two equivalent La3+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, two equivalent La3+, and one B3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+, two equivalent La3+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, two equivalent La3+, and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2Cu(BO3)2 by Materials Project

Sr2Cu(BO3)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–2.95 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–2.85 Å. In the third Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.61–3.00 Å. 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 is two shorter (1.93 Å) and two longer (1.99 Å) Cu–O bond length. In the second Cu2+ site, Cu2+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.94–2.60 Å. There are three 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 (1.40 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.36 Å) and two longer (1.40 Å) B–O bond length. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.35 Å) and two longer (1.41 Å) B–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+, one Cu2+, and one B3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+, one Cu2+, and one B3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+, one Cu2+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+, one Cu2+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+, one Cu2+, and one B3+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+, one Cu2+, and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaSr4(BO3)3 by Materials Project

NaSr4(BO3)3 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Na1+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Na–O bond lengths are 2.29 Å. There are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Sr–O bond lengths are 2.59 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–2.84 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 two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sr2+ and one B3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, four Sr2+, and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdAl3(BO3)4 by Materials Project

GdAl3(BO3)4 is Calcite-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Gd–O bond distances ranging from 2.35–2.38 Å. In the second Gd3+ site, Gd3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are two shorter (2.36 Å) and four longer (2.37 Å) Gd–O bond lengths. There are five inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form edge-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–1.96 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form edge-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–1.96 Å. In the third Al3+ site, Al3+ is bonded to six O2- atoms to form edge-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–1.95 Å. In the fourth Al3+ site, Al3+ is bonded to six O2- atoms to form edge-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–1.96 Å. In the fifth Al3+ site, Al3+ is bonded to six O2- atoms to form edge-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–1.96 Å. There are seven 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 1.37–1.39 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 (1.39 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 (1.39 Å) B–O bond length. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.39 Å. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.39 Å) B–O bond length. In the sixth 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. In the seventh 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 nineteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one B3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Gd3+, one Al3+, and one B3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Gd3+, one Al3+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Gd3+, one Al3+, and one B3+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Gd3+, one Al3+, and one B3+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Gd3+, one Al3+, and one B3+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one B3+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Gd3+, one Al3+, and one B3+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one B3+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one B3+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Gd3+, one Al3+, and one B3+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Gd3+, one Al3+, and one B3+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Al3+ and one B3+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one B3+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Gd3+, one Al3+, and one B3+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one B3+ atom. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Al3+ and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Sc2(BO3)3 by Materials Project

Na3Sc2(BO3)3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.46–2.85 Å. Sc3+ is bonded to six O2- atoms to form distorted face-sharing ScO6 octahedra. There are three shorter (2.03 Å) and three longer (2.21 Å) Sc–O bond lengths. 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 two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent Na1+, one Sc3+, and one B3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, two equivalent Sc3+, and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3Y2(BO3)4 by Materials Project

Sr3Y2(BO3)4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.43–2.94 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–2.93 Å. In the third Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–3.00 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted corner-sharing YO7 pentagonal bipyramids. There are a spread of Y–O bond distances ranging from 2.23–2.54 Å. In the second Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.30–2.56 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 (1.38 Å) and one 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 is one shorter (1.37 Å) and two longer (1.39 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 (1.39 Å) and one longer (1.40 Å) B–O bond length. 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 1.37–1.40 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+, two Y3+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+, one Y3+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sr2+, two Y3+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+, one Y3+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+, one Y3+, and one B3+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+, one Y3+, and one B3+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Sr2+, one Y3+, and one B3+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sr2+, one Y3+, and one B3+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Sr2+, one Y3+, and one B3+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to three Y3+ and one B3+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+, one Y3+, and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdGa3(BO3)4 by Materials Project

NdGa3(BO3)4 is Calcite-derived structured and crystallizes in the trigonal R32 space group. The structure is three-dimensional. Nd3+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Nd–O bond lengths are 2.41 Å. Ga3+ is bonded to six O2- atoms to form edge-sharing GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.95–2.05 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 (1.38 Å) and one longer (1.40 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.39 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+, one Ga3+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ga3+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ga3+ and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YAl3(BO3)4 by Materials Project

YAl3(BO3)4 is Calcite-derived structured and crystallizes in the trigonal R32 space group. The structure is three-dimensional. Y3+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Y–O bond lengths are 2.34 Å. Al3+ is bonded to six O2- atoms to form edge-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.88–1.95 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 (1.38 Å) and one longer (1.39 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.39 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Y3+, one Al3+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Al3+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Al3+ and one B3+ atom.

36 MATERIALS SCIENCE↗