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DOE OSTI2020

Materials Data on Hg3(BO3)2 by Materials Project

Hg3(BO3)2 crystallizes in the trigonal R-3c space group. The structure is two-dimensional and consists of six Hg3(BO3)2 sheets oriented in the (0, 0, 1) direction. Hg2+ is bonded in a distorted linear geometry to two equivalent O2- atoms. Both Hg–O bond lengths are 2.06 Å. B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.39 Å. O2- is bonded in a 2-coordinate geometry to one Hg2+ and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(BO3)3 by Materials Project

Ca(BO3)3 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one Ca(BO3)3 ribbon oriented in the (1, 0, 0) direction. Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.43–2.79 Å. There are three 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 1.36–1.40 Å. In the second 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 1.42–1.58 Å. 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 1.41–1.54 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and two B atoms. In the third O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent Ca and two B atoms. In the fourth O site, O is bonded in a single-bond geometry to one B atom. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and one B atom. In the sixth O site, O is bonded in a distorted water-like geometry to one Ca and one B atom. In the seventh O site, O is bonded in a distorted single-bond geometry to two equivalent Ca and one B atom. In the eighth O site, O is bonded in a single-bond geometry to one B atom. In the ninth O site, O is bonded in a single-bond geometry to one Ca atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaSc3(BO3)4 by Materials Project

LaSc3(BO3)4 is Calcite-derived structured and crystallizes in the trigonal R32 space group. The structure is three-dimensional. La3+ is bonded to six equivalent O2- atoms to form distorted LaO6 pentagonal pyramids that share corners with six equivalent ScO6 octahedra. The corner-sharing octahedral tilt angles are 61°. All La–O bond lengths are 2.49 Å. Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with two equivalent LaO6 pentagonal pyramids and edges with two equivalent ScO6 octahedra. There are a spread of Sc–O bond distances ranging from 2.08–2.15 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three equivalent 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 (1.39 Å) B–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Sc3+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Sc3+ and one B3+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one La3+, one Sc3+, and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YbAl3(BO3)4 by Materials Project

YbAl3(BO3)4 is Calcite-derived structured and crystallizes in the trigonal R32 space group. The structure is three-dimensional. Yb3+ is bonded to six equivalent O2- atoms to form distorted YbO6 pentagonal pyramids that share corners with six equivalent AlO6 octahedra. The corner-sharing octahedral tilt angles are 60°. All Yb–O bond lengths are 2.38 Å. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent YbO6 pentagonal pyramids and edges with two equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.86–1.95 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 (1.37 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 1.38 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent 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 3-coordinate geometry to one Yb3+, one Al3+, and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgSn(BO3)2 by Materials Project

MgSn(BO3)2 is Calcite-derived structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Mg2+ is bonded to six equivalent O2- atoms to form MgO6 octahedra that share corners with six equivalent SnO6 octahedra. The corner-sharing octahedral tilt angles are 56°. All Mg–O bond lengths are 2.14 Å. B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.39 Å. Sn4+ is bonded to six equivalent O2- atoms to form SnO6 octahedra that share corners with six equivalent MgO6 octahedra. The corner-sharing octahedral tilt angles are 56°. All Sn–O bond lengths are 2.10 Å. O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one B3+, and one Sn4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li6Ho(BO3)3 by Materials Project

Li6Ho(BO3)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one HoO8 hexagonal bipyramid, a cornercorner with one LiO4 tetrahedra, corners with three LiO5 trigonal bipyramids, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.91–2.12 Å. In the second Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 trigonal bipyramids that share a cornercorner with one HoO8 hexagonal bipyramid, a cornercorner with one LiO4 tetrahedra, corners with two equivalent LiO5 trigonal bipyramids, edges with two equivalent HoO8 hexagonal bipyramids, and edges with two equivalent LiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 2.00–2.16 Å. In the third Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.54 Å. In the fourth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one HoO8 hexagonal bipyramid, corners with two equivalent LiO4 tetrahedra, corners with two equivalent LiO5 trigonal bipyramids, edges with two equivalent HoO8 hexagonal bipyramids, and edges with two equivalent LiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.97–2.31 Å. In the fifth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.41 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one HoO8 hexagonal bipyramid, a cornercorner with one LiO4 tetrahedra, an edgeedge with one HoO8 hexagonal bipyramid, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.87–1.97 Å. Ho3+ is bonded to eight O2- atoms to form distorted HoO8 hexagonal bipyramids that share corners with two LiO4 tetrahedra, corners with two LiO5 trigonal bipyramids, edges with two equivalent HoO8 hexagonal bipyramids, an edgeedge with one LiO4 tetrahedra, and edges with four LiO5 trigonal bipyramids. There are a spread of Ho–O bond distances ranging from 2.30–2.53 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 are a spread of B–O bond distances ranging from 1.36–1.40 Å. 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. There are a spread of B–O bond distances ranging from 1.37–1.40 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one B3+ atom. In the second O2- site, O2- is bonded to three Li1+, one Ho3+, and one B3+ atom to form a mixture of distorted corner and edge-sharing OLi3HoB trigonal bipyramids. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Li1+, one Ho3+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Ho3+, and one B3+ atom. In the fifth O2- site, O2- is bonded to three Li1+, one Ho3+, and one B3+ atom to form a mixture of distorted corner and edge-sharing OLi3HoB trigonal bipyramids. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Ho3+, and one B3+ atom. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one B3+ atom. In the eighth O2- site, O2- is bonded to four Li1+ and one B3+ atom to form distorted edge-sharing OLi4B trigonal bipyramids. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two Li1+, two equivalent Ho3+, and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TmAl3(BO3)4 by Materials Project

TmAl3(BO3)4 is Calcite-derived structured and crystallizes in the trigonal R32 space group. The structure is three-dimensional. Tm3+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Tm–O bond lengths are 2.31 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 1.88–1.94 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 1.38 Å. 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 distorted trigonal planar geometry to two equivalent 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 3-coordinate geometry to one Tm3+, one Al3+, and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2Mg(BO3)2 by Materials Project

Sr2Mg(BO3)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Sr2+ is bonded in a distorted q6 geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.60–2.74 Å. Mg2+ is bonded in an octahedral geometry to six O2- atoms. There are four shorter (2.10 Å) and two longer (2.16 Å) Mg–O bond lengths. 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 1-coordinate geometry to three equivalent Sr2+, one Mg2+, and one B3+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sr2+, one Mg2+, and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3Ho(BO3)3 by Materials Project

Ba3Ho(BO3)3 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. there are four 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 2.75–2.96 Å. In the second 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 2.68–2.99 Å. In the third Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to nine O2- atoms. There are six shorter (2.80 Å) and three longer (3.05 Å) Ba–O bond lengths. In the fourth Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to nine O2- atoms. There are six shorter (2.81 Å) and three longer (2.95 Å) Ba–O bond lengths. There are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded in an octahedral geometry to six O2- atoms. There are three shorter (2.23 Å) and three longer (2.28 Å) Ho–O bond lengths. In the second Ho3+ site, Ho3+ is bonded in an octahedral geometry to six O2- atoms. All Ho–O bond lengths are 2.25 Å. There are three 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 (1.39 Å) and one 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. All B–O bond lengths are 1.40 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one B3+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Ho3+, and one B3+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Ho3+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+, one Ho3+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+, one Ho3+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3Tm(BO3)3 by Materials Project

Ba3Tm(BO3)3 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. there are four 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 2.75–2.95 Å. In the second 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 2.69–2.98 Å. In the third Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to nine O2- atoms. There are six shorter (2.79 Å) and three longer (3.06 Å) Ba–O bond lengths. In the fourth Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to nine O2- atoms. There are six shorter (2.80 Å) and three longer (2.96 Å) Ba–O bond lengths. There are two inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded in an octahedral geometry to six O2- atoms. There are three shorter (2.21 Å) and three longer (2.25 Å) Tm–O bond lengths. In the second Tm3+ site, Tm3+ is bonded in an octahedral geometry to six O2- atoms. All Tm–O bond lengths are 2.23 Å. There are three 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 (1.39 Å) and one 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 two shorter (1.39 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 single-bond geometry to four Ba2+ and one B3+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Tm3+, and one B3+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Tm3+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+, one Tm3+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+, one Tm3+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3Lu(BO3)3 by Materials Project

LuBa3(BO3)3 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. there are four 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 2.75–2.94 Å. In the second 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 2.69–2.97 Å. In the third Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to nine O2- atoms. There are six shorter (2.78 Å) and three longer (3.06 Å) Ba–O bond lengths. In the fourth Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to nine O2- atoms. There are six shorter (2.79 Å) and three longer (2.97 Å) Ba–O bond lengths. There are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded in an octahedral geometry to six O2- atoms. There are three shorter (2.19 Å) and three longer (2.23 Å) Lu–O bond lengths. In the second Lu3+ site, Lu3+ is bonded in an octahedral geometry to six O2- atoms. There are three shorter (2.20 Å) and three longer (2.21 Å) Lu–O bond lengths. There are three 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 (1.39 Å) and one 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. All B–O bond lengths are 1.39 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one B3+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Lu3+, and one B3+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Lu3+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+, one Lu3+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+, one Lu3+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaSn(BO3)2 by Materials Project

CaSn(BO3)2 is Calcite-derived structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ca2+ is bonded to six equivalent O2- atoms to form CaO6 octahedra that share corners with six equivalent SnO6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Ca–O bond lengths are 2.40 Å. B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.39 Å. Sn4+ is bonded to six equivalent O2- atoms to form SnO6 octahedra that share corners with six equivalent CaO6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Sn–O bond lengths are 2.09 Å. O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one B3+, and one Sn4+ 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 trigonal R32 space group. The structure is three-dimensional. Gd3+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Gd–O bond lengths are 2.36 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 1.87–1.96 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 (1.39 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 Gd3+, 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↗
DOE OSTI2020

Materials Data on Li6Yb(BO3)3 by Materials Project

Li6Yb(BO3)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one YbO8 hexagonal bipyramid, a cornercorner with one LiO4 tetrahedra, corners with three LiO5 trigonal bipyramids, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.90–2.10 Å. In the second Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 trigonal bipyramids that share a cornercorner with one YbO8 hexagonal bipyramid, a cornercorner with one LiO4 tetrahedra, corners with two equivalent LiO5 trigonal bipyramids, edges with two equivalent YbO8 hexagonal bipyramids, and edges with two equivalent LiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.99–2.16 Å. In the third Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.35 Å. In the fourth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one YbO8 hexagonal bipyramid, corners with two equivalent LiO4 tetrahedra, corners with two equivalent LiO5 trigonal bipyramids, edges with two equivalent YbO8 hexagonal bipyramids, and edges with two equivalent LiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.96–2.42 Å. In the fifth 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 1.94–2.63 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one YbO8 hexagonal bipyramid, a cornercorner with one LiO4 tetrahedra, an edgeedge with one YbO8 hexagonal bipyramid, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.86–2.01 Å. Yb3+ is bonded to eight O2- atoms to form distorted YbO8 hexagonal bipyramids that share corners with two LiO4 tetrahedra, corners with two LiO5 trigonal bipyramids, edges with two equivalent YbO8 hexagonal bipyramids, an edgeedge with one LiO4 tetrahedra, and edges with four LiO5 trigonal bipyramids. There are a spread of Yb–O bond distances ranging from 2.35–2.55 Å. There are three 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 1.38 Å. 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. There is one shorter (1.37 Å) and two longer (1.38 Å) B–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one B3+ atom. In the second O2- site, O2- is bonded to three Li1+, one Yb3+, and one B3+ atom to form a mixture of distorted edge and corner-sharing OLi3YbB trigonal bipyramids. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Li1+, one Yb3+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Yb3+, and one B3+ atom. In the fifth O2- site, O2- is bonded to three Li1+, one Yb3+, and one B3+ atom to form a mixture of distorted edge and corner-sharing OLi3YbB trigonal bipyramids. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two equivalent Yb3+, and one B3+ atom. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one B3+ atom. In the eighth O2- site, O2- is bonded to four Li1+ and one B3+ atom to form distorted edge-sharing OLi4B trigonal bipyramids. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two equivalent Yb3+, and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeSc3(BO3)4 by Materials Project

CeSc3(BO3)4 is Calcite-derived structured and crystallizes in the trigonal R32 space group. The structure is three-dimensional. Ce3+ is bonded to six equivalent O2- atoms to form distorted CeO6 pentagonal pyramids that share corners with six equivalent ScO6 octahedra. The corner-sharing octahedral tilt angles are 60°. All Ce–O bond lengths are 2.47 Å. Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with two equivalent CeO6 pentagonal pyramids and edges with two equivalent ScO6 octahedra. There are a spread of Sc–O bond distances ranging from 2.08–2.15 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three equivalent 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 (1.39 Å) B–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Sc3+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Sc3+ and one B3+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ce3+, one Sc3+, and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li6Gd(BO3)3 by Materials Project

Li6Gd(BO3)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.75 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.60 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one GdO8 hexagonal bipyramid, a cornercorner with one LiO4 tetrahedra, an edgeedge with one GdO8 hexagonal bipyramid, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.88–1.97 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one GdO8 hexagonal bipyramid, a cornercorner with one LiO4 tetrahedra, corners with three LiO5 trigonal bipyramids, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.92–2.11 Å. In the fifth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one GdO8 hexagonal bipyramid, corners with two equivalent LiO4 tetrahedra, corners with two equivalent LiO5 trigonal bipyramids, edges with two equivalent GdO8 hexagonal bipyramids, and edges with two equivalent LiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.99–2.34 Å. In the sixth Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 trigonal bipyramids that share a cornercorner with one GdO8 hexagonal bipyramid, a cornercorner with one LiO4 tetrahedra, corners with two equivalent LiO5 trigonal bipyramids, edges with two equivalent GdO8 hexagonal bipyramids, and edges with two equivalent LiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 2.03–2.20 Å. Gd3+ is bonded to eight O2- atoms to form distorted GdO8 hexagonal bipyramids that share corners with two LiO4 tetrahedra, corners with two LiO5 trigonal bipyramids, edges with two equivalent GdO8 hexagonal bipyramids, an edgeedge with one LiO4 tetrahedra, and edges with four LiO5 trigonal bipyramids. There are a spread of Gd–O bond distances ranging from 2.35–2.57 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 are a spread of B–O bond distances ranging from 1.38–1.40 Å. 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 are a spread of B–O bond distances ranging from 1.36–1.40 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Li1+, one Gd3+, and one B3+ atom. In the second O2- site, O2- is bonded to four Li1+ and one B3+ atom to form distorted edge-sharing OLi4B trigonal bipyramids. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two equivalent Gd3+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+, two equivalent Gd3+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one B3+ atom. In the sixth O2- site, O2- is bonded to three Li1+, one Gd3+, and one B3+ atom to form a mixture of distorted edge and corner-sharing OLi3GdB trigonal bipyramids. In the seventh O2- site, O2- is bonded to three Li1+, one Gd3+, and one B3+ atom to form a mixture of distorted edge and corner-sharing OLi3GdB trigonal bipyramids. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Gd3+, and one B3+ atom. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbLi2Ga2(BO3)3 by Materials Project

RbLi2Ga2(BO3)3 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Rb1+ is bonded to twelve O2- atoms to form distorted RbO12 cuboctahedra that share corners with two equivalent RbO12 cuboctahedra, corners with two equivalent GaO4 tetrahedra, edges with two equivalent RbO12 cuboctahedra, edges with two equivalent LiO4 tetrahedra, edges with four equivalent GaO4 tetrahedra, and faces with two equivalent LiO4 tetrahedra. There are a spread of Rb–O bond distances ranging from 3.03–3.54 Å. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with three equivalent GaO4 tetrahedra, an edgeedge with one RbO12 cuboctahedra, and a faceface with one RbO12 cuboctahedra. There are a spread of Li–O bond distances ranging from 1.89–2.04 Å. Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share a cornercorner with one RbO12 cuboctahedra, corners with three equivalent LiO4 tetrahedra, and edges with two equivalent RbO12 cuboctahedra. There are a spread of Ga–O bond distances ranging from 1.85–1.88 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 (1.34 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 1.38–1.40 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+, one Li1+, one Ga3+, and one B3+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Rb1+, one Li1+, one Ga3+, and one B3+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Rb1+, one Ga3+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Rb1+, one Li1+, one Ga3+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Rb1+, two equivalent Li1+, and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3Y(BO3)3 by Materials Project

Sr3Y(BO3)3 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–3.04 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Y–O bond lengths are 2.25 Å. In the second Y3+ site, Y3+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Y–O bond lengths are 2.32 Å. 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 distorted single-bond geometry to three equivalent Sr2+ and one B3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Sr2+, one Y3+, and one B3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Sr2+, one Y3+, and one B3+ atom.

36 MATERIALS SCIENCE↗