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DOE OSTI2020

Materials Data on Cs3NaLi2(BO3)2 by Materials Project

Cs3NaLi2(BO3)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 2.99–3.27 Å. In the second Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cs–O bond distances ranging from 2.97–3.41 Å. In the third Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 2.96–3.63 Å. Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.50 Å. There are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.05 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.01 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 (1.42 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 (1.40 Å) and one longer (1.41 Å) B–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Cs1+, two Li1+, and one B3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to four Cs1+, two Li1+, and one B3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Cs1+, one Na1+, one Li1+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, two equivalent Na1+, one Li1+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Cs1+, one Na1+, one Li1+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Cs1+, one Na1+, one Li1+, and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3Yb(BO3)3 by Materials Project

Ba3Yb(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 2.79–3.07 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 2.70–3.00 Å. In the third Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to nine O2- atoms. There are three shorter (2.80 Å) and six longer (2.83 Å) Ba–O bond lengths. In the fourth Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.83–2.88 Å. There are two inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded in an octahedral geometry to six O2- atoms. There are three shorter (2.29 Å) and three longer (2.33 Å) Yb–O bond lengths. In the second Yb3+ site, Yb3+ is bonded in an octahedral geometry to six O2- atoms. There are three shorter (2.31 Å) and three longer (2.32 Å) Yb–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. 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 O2- atoms. All B–O bond lengths are 1.39 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. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+, one Yb3+, and one B3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+, one Yb3+, and one B3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to four Ba2+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+, one Yb3+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+, one Yb3+, and one B3+ 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 monoclinic C2/c space group. The structure is three-dimensional. La3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.48–2.50 Å. There are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six O2- atoms to form edge-sharing ScO6 octahedra. There are a spread of Sc–O bond distances ranging from 2.06–2.16 Å. In the second Sc3+ site, Sc3+ is bonded to six O2- atoms to form edge-sharing ScO6 octahedra. There are a spread of Sc–O bond distances ranging from 2.08–2.16 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 (1.39 Å) B–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Sc3+ and one B3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one La3+, one 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. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Sc3+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one La3+, one Sc3+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Sc3+ and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3Nd2(BO3)4 by Materials Project

Sr3Nd2(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 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–3.04 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 2.47–2.86 Å. In the third 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 2.52–2.86 Å. There are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.34–2.85 Å. In the second Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.37–2.61 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 (1.39 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 are a spread of B–O bond distances ranging from 1.37–1.40 Å. 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 1.38–1.40 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 1.38–1.40 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+, one Nd3+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+, one Nd3+, and one B3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sr2+, two Nd3+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sr2+, one Nd3+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Nd3+ and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Sr2+, one Nd3+, and one B3+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Sr2+, one Nd3+, and one B3+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sr2+, one Nd3+, and one B3+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+, one Nd3+, and one B3+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two Sr2+, one Nd3+, and one B3+ atom. In the eleventh O2- site, O2- is bonded to three Sr2+ and one B3+ atom to form distorted corner-sharing OSr3B tetrahedra. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+, three Nd3+, and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3Y(BO3)3 by Materials Project

Ba3Y(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 distorted q6 geometry to nine O2- atoms. There are six shorter (2.80 Å) and three longer (3.04 Å) Ba–O bond lengths. 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 2.68–3.00 Å. In the third 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. In the fourth 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 2.74–2.96 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in an octahedral geometry to six O2- atoms. All Y–O bond lengths are 2.27 Å. In the second Y3+ site, Y3+ is bonded in an octahedral geometry to six O2- atoms. There are three shorter (2.24 Å) and three longer (2.29 Å) Y–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 1.40 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 Y3+, and one B3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+, one Y3+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+, one Y3+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Y3+, and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdFe3(BO3)4 by Materials Project

GdFe3(BO3)4 is Calcite-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Gd3+ is bonded in a 6-coordinate geometry to six O2- atoms. All Gd–O bond lengths are 2.36 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form edge-sharing FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.93–1.99 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form edge-sharing FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.93–1.99 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 two shorter (1.37 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 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. All B–O bond lengths are 1.39 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe3+ and one B3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Gd3+, one Fe3+, and one B3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe3+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Gd3+, one Fe3+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Fe3+ and one B3+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Gd3+, one Fe3+, and one B3+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Fe3+ and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3La2(BO3)4 by Materials Project

Ba3La2(BO3)4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a distorted hexagonal bipyramidal geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.59–2.84 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 2.58–3.18 Å. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.45–2.92 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 (1.38 Å) and two longer (1.41 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 (1.36 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 distorted single-bond geometry to two equivalent Ba2+, one La3+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, two equivalent La3+, and one B3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to five Ba2+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+, two equivalent La3+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, two equivalent La3+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one B3+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+, one La3+, and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdAl3(BO3)4 by Materials Project

NdAl3(BO3)4 is Calcite-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Nd3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nd–O bond distances ranging from 2.39–2.43 Å. There are two 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 1.86–1.98 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 1.38–1.40 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 (1.40 Å) B–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+, one Al3+, and one B3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+, one Al3+, and one B3+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+, one 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 distorted trigonal planar geometry to two equivalent Al3+ and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4Na(BO3)3 by Materials Project

NaBa4(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 2.38 Å. There are two 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 2.70–2.95 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Ba–O bond lengths are 2.78 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.41 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 one Na1+, four Ba2+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ 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 I-42m space group. The structure is three-dimensional. Sr2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.65 Å) and four longer (2.69 Å) Sr–O bond lengths. Cu2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.94 Å) and two longer (1.97 Å) Cu–O bond length. 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 equivalent Cu2+ and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3La3(BO3)5 by Materials Project

Ca3La3(BO3)5 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.69 Å. La3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of La–O bond distances ranging from 2.50–2.84 Å. There are three 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 1.38 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 1.40 Å. 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 (1.40 Å) B–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+, two equivalent La3+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent La3+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ca2+, two equivalent La3+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+, one La3+, and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Mn3(BO3)3 by Materials Project

Li2Mn3(BO3)3 crystallizes in the triclinic P-1 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 LiO4 tetrahedra that share corners with four MnO5 trigonal bipyramids and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.91–2.02 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 trigonal pyramids that share corners with four MnO5 trigonal bipyramids, an edgeedge with one MnO5 trigonal bipyramid, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.97–2.12 Å. There are three inequivalent Mn+2.33+ sites. In the first Mn+2.33+ site, Mn+2.33+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one LiO4 tetrahedra, and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.05–2.24 Å. In the second Mn+2.33+ site, Mn+2.33+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 1.99–2.14 Å. In the third Mn+2.33+ site, Mn+2.33+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share corners with two equivalent LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, edges with two MnO5 trigonal bipyramids, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Mn–O bond distances ranging from 2.11–2.34 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 1.36–1.41 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 1.37–1.41 Å. 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 3-coordinate geometry to one Li1+, one Mn+2.33+, and one B3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Mn+2.33+, and one B3+ atom. In the third O2- site, O2- is bonded to one Li1+, two equivalent Mn+2.33+, and one B3+ atom to form distorted OLiMn2B tetrahedra that share corners with two equivalent OLi2MnB trigonal pyramids and an edgeedge with one OLiMn2B tetrahedra. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+2.33+, and one B3+ atom. In the fifth O2- site, O2- is bonded to one Li1+, two Mn+2.33+, and one B3+ atom to form distorted corner-sharing OLiMn2B tetrahedra. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.33+, and one B3+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+2.33+ and one B3+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Mn+2.33+ and one B3+ atom. In the ninth O2- site, O2- is bonded to two equivalent Li1+, one Mn+2.33+, and one B3+ atom to form distorted OLi2MnB trigonal pyramids that share corners with four OLiMn2B tetrahedra and an edgeedge with one OLi2MnB trigonal pyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Mn3(BO3)3 by Materials Project

Li2Mn3(BO3)3 crystallizes in the triclinic P-1 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 LiO4 tetrahedra that share corners with four MnO5 trigonal bipyramids and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.90–2.03 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 trigonal pyramids that share corners with four MnO5 trigonal bipyramids, an edgeedge with one MnO5 trigonal bipyramid, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.95–2.05 Å. There are three inequivalent Mn+2.33+ sites. In the first Mn+2.33+ site, Mn+2.33+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, corners with three equivalent LiO4 trigonal pyramids, and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.03–2.13 Å. In the second Mn+2.33+ site, Mn+2.33+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with two equivalent LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.00–2.19 Å. In the third Mn+2.33+ site, Mn+2.33+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, edges with two MnO5 trigonal bipyramids, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Mn–O bond distances ranging from 2.13–2.28 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 1.37–1.41 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 1.36–1.41 Å. 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 1.37–1.42 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Mn+2.33+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted tetrahedral geometry to one Li1+, two Mn+2.33+, and one B3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+2.33+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.33+, and one B3+ atom. In the fifth O2- site, O2- is bonded to one Li1+, two equivalent Mn+2.33+, and one B3+ atom to form distorted edge-sharing OLiMn2B tetrahedra. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Mn+2.33+, and one B3+ atom. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one Mn+2.33+, and one B3+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Mn+2.33+ and one B3+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+2.33+ and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3Pr2(BO3)4 by Materials Project

Sr3Pr2(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 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–3.06 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 2.48–2.85 Å. In the third 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 2.52–2.86 Å. There are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.37–2.80 Å. In the second Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.39–2.65 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 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 two shorter (1.39 Å) and one longer (1.41 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. 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 1.38–1.40 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Sr2+, one Pr3+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Pr3+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+, one Pr3+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sr2+, one Pr3+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sr2+, two Pr3+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+, one Pr3+, and one B3+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+, three Pr3+, and one B3+ atom. In the eighth O2- site, O2- is bonded to three Sr2+ and one B3+ atom to form distorted corner-sharing OSr3B tetrahedra. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+, one Pr3+, and one B3+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sr2+, one Pr3+, and one B3+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to two Sr2+, one Pr3+, and one B3+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to two Sr2+, one Pr3+, and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdAl3(BO3)4 by Materials Project

NdAl3(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 2.40 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 1.87–1.97 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 (1.40 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 1.40 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+, 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 Li2Ti(BO3)2 by Materials Project

Li2Ti(BO3)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one TiO4 tetrahedra, corners with two equivalent LiO4 tetrahedra, and a cornercorner with one TiO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.89–2.47 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 1.90–2.67 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent TiO4 tetrahedra and corners with two equivalent LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.90–2.15 Å. In the fourth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.85–2.15 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to five O2- atoms to form TiO5 trigonal bipyramids that share a cornercorner with one LiO4 trigonal pyramid. There are a spread of Ti–O bond distances ranging from 1.83–2.12 Å. In the second Ti4+ site, Ti4+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra and a cornercorner with one LiO4 trigonal pyramid. There are a spread of Ti–O bond distances ranging from 1.83–1.86 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 are a spread of B–O bond distances ranging from 1.34–1.43 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 1.31–1.45 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.32 Å) and two longer (1.42 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 1.37–1.39 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Ti4+, and one B3+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Ti4+, and one B3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Ti4+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Ti4+, and one B3+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Ti4+, and one B3+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one B3+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Ti4+, and one B3+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti4+, and one B3+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Ti4+, and one B3+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Ti4+, and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3(BO3)2 by Materials Project

Ba3(BO3)2 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.26 Å. B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.40 Å. O2- is bonded in a distorted single-bond geometry to four equivalent Ba2+ and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi2(BO3)3 by Materials Project

Bi2(BO3)3 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are two inequivalent B sites. In the first B site, B is bonded to four O atoms to form BO4 tetrahedra that share corners with four BiO6 octahedra and corners with two equivalent BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of B–O bond distances ranging from 1.43–1.52 Å. In the second B site, B is bonded to four O atoms to form BO4 tetrahedra that share corners with four BiO6 octahedra and corners with two equivalent BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–56°. There are a spread of B–O bond distances ranging from 1.43–1.52 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded to six O atoms to form BiO6 octahedra that share corners with six BO4 tetrahedra and edges with three equivalent BiO6 octahedra. There are three shorter (2.28 Å) and three longer (2.30 Å) Bi–O bond lengths. In the second Bi site, Bi is bonded to six O atoms to form BiO6 octahedra that share corners with six BO4 tetrahedra and edges with three equivalent BiO6 octahedra. There are three shorter (2.24 Å) and three longer (2.26 Å) Bi–O bond lengths. There are four inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two equivalent B atoms. In the second O site, O is bonded in a distorted trigonal planar geometry to one B and two Bi atoms. In the third O site, O is bonded in a bent 120 degrees geometry to two equivalent B atoms. In the fourth O site, O is bonded in a distorted trigonal planar geometry to one B and two Bi atoms.

36 MATERIALS SCIENCE↗