cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1301521
title: Materials Data on CaBi2O5 by Materials Project

description: CaBi2O5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.61 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share corners with two equivalent BiO6 octahedra. The corner-sharing octahedral tilt angles are 39°. There are a spread of Ca–O bond distances ranging from 2.26–2.43 Å. There are three inequivalent Bi4+ sites. In the first Bi4+ site, Bi4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.24–2.57 Å. In the second Bi4+ site, Bi4+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share a cornercorner with one CaO6 octahedra and a cornercorner with one BiO6 octahedra. The corner-sharing octahedra tilt angles range from 38–39°. There are a spread of Bi–O bond distances ranging from 2.11–2.30 Å. In the third Bi4+ site, Bi4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.19–2.55 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to four Bi4+ atoms to form distorted OBi4 trigonal pyramids that share corners with two OCa2Bi2 tetrahedra, corners with two equivalent OCa2Bi2 trigonal pyramids, edges with two OCa2Bi2 tetrahedra, and an edgeedge with one OBi4 trigonal pyramid. In the second O2- site, O2- is bonded to two equivalent Ca2+ and two Bi4+ atoms to form distorted OCa2Bi2 trigonal pyramids that share corners with two OCa2Bi2 tetrahedra, corners with two equivalent OBi4 trigonal pyramids, edges with two OCa2Bi2 tetrahedra, and an edgeedge with one OCa2Bi2 trigonal pyramid. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two Bi4+ atoms. In the fourth O2- site, O2- is bonded to two Ca2+ and two Bi4+ atoms to form distorted OCa2Bi2 tetrahedra that share a cornercorner with one OCa2Bi2 tetrahedra, corners with two OBi4 trigonal pyramids, edges with two equivalent OCa2Bi2 tetrahedra, and edges with two OBi4 trigonal pyramids. In the fifth O2- site, O2- is bonded to two Ca2+ and two Bi4+ atoms to form distorted OCa2Bi2 tetrahedra that share a cornercorner with one OCa2Bi2 tetrahedra, corners with two OBi4 trigonal pyramids, edges with two equivalent OCa2Bi2 tetrahedra, and edges with two OCa2Bi2 trigonal pyramids. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ca2+ and two Bi4+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to four Bi4+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ca2+ and two equivalent Bi4+ atoms.
DOI: 10.17188/1301522
title: Materials Data on Ba2SrI6 by Materials Project

description: Ba2SrI6 is alpha bismuth trifluoride-derived structured and crystallizes in the tetragonal P-4b2 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a body-centered cubic geometry to eight I1- atoms. There are a spread of Ba–I bond distances ranging from 3.59–3.64 Å. In the second Ba2+ site, Ba2+ is bonded in a body-centered cubic geometry to eight I1- atoms. There are a spread of Ba–I bond distances ranging from 3.59–3.64 Å. There are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight equivalent I1- atoms. There are four shorter (3.35 Å) and four longer (3.78 Å) Sr–I bond lengths. In the second Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight equivalent I1- atoms. There are four shorter (3.43 Å) and four longer (3.68 Å) Sr–I bond lengths. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded to two equivalent Ba2+ and two equivalent Sr2+ atoms to form a mixture of edge and corner-sharing IBa2Sr2 tetrahedra. In the second I1- site, I1- is bonded to two equivalent Ba2+ and two equivalent Sr2+ atoms to form a mixture of distorted edge and corner-sharing IBa2Sr2 tetrahedra. In the third I1- site, I1- is bonded to four Ba2+ atoms to form a mixture of edge and corner-sharing IBa4 tetrahedra.
DOI: 10.17188/1301523
title: Materials Data on BaSr2I6 by Materials Project

description: BaSr2I6 is zeta iron carbide-derived structured and crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Ba2+ is bonded to six I1- atoms to form BaI6 octahedra that share corners with eight SrI6 octahedra and edges with two equivalent SrI6 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of Ba–I bond distances ranging from 3.47–3.50 Å. There are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to six I1- atoms to form SrI6 octahedra that share corners with two equivalent SrI6 octahedra, corners with six equivalent BaI6 octahedra, and edges with two equivalent SrI6 octahedra. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of Sr–I bond distances ranging from 3.30–3.33 Å. In the second Sr2+ site, Sr2+ is bonded to six I1- atoms to form SrI6 octahedra that share corners with two equivalent BaI6 octahedra, corners with six SrI6 octahedra, and edges with two equivalent BaI6 octahedra. The corner-sharing octahedra tilt angles range from 48–55°. There are two shorter (3.32 Å) and four longer (3.33 Å) Sr–I bond lengths. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted trigonal planar geometry to one Ba2+ and two equivalent Sr2+ atoms. In the second I1- site, I1- is bonded in a distorted trigonal planar geometry to one Ba2+ and two equivalent Sr2+ atoms. In the third I1- site, I1- is bonded in a distorted trigonal planar geometry to one Ba2+ and two Sr2+ atoms.
DOI: 10.17188/1301524
title: Materials Data on Ba2SrI6 by Materials Project

description: Ba2SrI6 is Baddeleyite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven I1- atoms. There are a spread of Ba–I bond distances ranging from 3.46–3.76 Å. In the second Ba2+ site, Ba2+ is bonded to seven I1- atoms to form distorted BaI7 pentagonal bipyramids that share corners with four equivalent SrI7 pentagonal bipyramids, an edgeedge with one BaI7 pentagonal bipyramid, and edges with two equivalent SrI7 pentagonal bipyramids. There are a spread of Ba–I bond distances ranging from 3.44–3.73 Å. Sr2+ is bonded to seven I1- atoms to form distorted SrI7 pentagonal bipyramids that share corners with four equivalent BaI7 pentagonal bipyramids, an edgeedge with one SrI7 pentagonal bipyramid, and edges with two equivalent BaI7 pentagonal bipyramids. There are a spread of Sr–I bond distances ranging from 3.28–3.86 Å. There are six inequivalent I1- sites. In the first I1- site, I1- is bonded to three Ba2+ and one Sr2+ atom to form a mixture of corner and edge-sharing IBa3Sr tetrahedra. In the second I1- site, I1- is bonded to three Ba2+ and one Sr2+ atom to form a mixture of distorted corner and edge-sharing IBa3Sr tetrahedra. In the third I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+ and two equivalent Sr2+ atoms. In the fourth I1- site, I1- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+ and one Sr2+ atom. In the fifth I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to two Ba2+ and one Sr2+ atom. In the sixth I1- site, I1- is bonded in a 4-coordinate geometry to three Ba2+ and one Sr2+ atom.
DOI: 10.17188/1301527
title: Materials Data on BaLa2Cl8 by Materials Project

description: BaLa2Cl8 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.08–3.25 Å. La3+ is bonded to six Cl1- atoms to form a mixture of distorted edge and corner-sharing LaCl6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of La–Cl bond distances ranging from 2.71–2.97 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and one La3+ atom. In the second Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+ and one La3+ atom. In the third Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to two equivalent La3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+ and two equivalent La3+ atoms.
DOI: 10.17188/1301528
title: Materials Data on Np(SeO3)2 by Materials Project

description: Np(SeO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Np4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Np–O bond distances ranging from 2.25–2.58 Å. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.73–1.75 Å. In the second Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.71–1.77 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Np4+ and one Se4+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Np4+ and one Se4+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Np4+ and one Se4+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Np4+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Np4+ and one Se4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Np4+ and one Se4+ atom.
DOI: 10.17188/1301529
title: Materials Data on BaLaBr5 by Materials Project

description: BaLaBr5 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 11-coordinate geometry to eleven Br1- atoms. There are a spread of Ba–Br bond distances ranging from 3.29–3.85 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten Br1- atoms. There are a spread of Ba–Br bond distances ranging from 3.45–3.88 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to seven Br1- atoms to form distorted edge-sharing LaBr7 pentagonal bipyramids. There are a spread of La–Br bond distances ranging from 2.96–3.43 Å. In the second La3+ site, La3+ is bonded to seven Br1- atoms to form distorted edge-sharing LaBr7 pentagonal bipyramids. There are a spread of La–Br bond distances ranging from 2.95–3.08 Å. There are six inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 4-coordinate geometry to three Ba2+ and one La3+ atom. In the second Br1- site, Br1- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one La3+ atom. In the third Br1- site, Br1- is bonded in a 2-coordinate geometry to one Ba2+ and two La3+ atoms. In the fourth Br1- site, Br1- is bonded in a distorted linear geometry to three equivalent Ba2+ and one La3+ atom. In the fifth Br1- site, Br1- is bonded in a 4-coordinate geometry to two Ba2+ and two La3+ atoms. In the sixth Br1- site, Br1- is bonded in a 3-coordinate geometry to two Ba2+ and one La3+ atom.
DOI: 10.17188/1301530
title: Materials Data on AlGaO3 by Materials Project

description: GaAlO3 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to six O2- atoms to form distorted GaO6 octahedra that share corners with four equivalent AlO4 tetrahedra and edges with three equivalent AlO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.89–2.24 Å. In the second Ga3+ site, Ga3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ga–O bond distances ranging from 1.89–2.38 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three equivalent AlO6 octahedra, corners with four equivalent GaO6 octahedra, and corners with two equivalent AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–68°. There are a spread of Al–O bond distances ranging from 1.77–1.80 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with three equivalent AlO4 tetrahedra, edges with two equivalent AlO6 octahedra, and edges with three equivalent GaO6 octahedra. There are a spread of Al–O bond distances ranging from 1.83–2.00 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Ga3+ and two equivalent Al3+ atoms. In the second O2- site, O2- is bonded to two Ga3+ and two Al3+ atoms to form distorted OAl2Ga2 tetrahedra that share a cornercorner with one OAl2Ga3 square pyramid, corners with two equivalent OAl3Ga tetrahedra, edges with two equivalent OAl2Ga3 square pyramids, and an edgeedge with one OAl3Ga tetrahedra. In the third O2- site, O2- is bonded to three Ga3+ and two equivalent Al3+ atoms to form distorted OAl2Ga3 square pyramids that share corners with two OAl2Ga2 tetrahedra, edges with two equivalent OAl2Ga3 square pyramids, and edges with four OAl2Ga2 tetrahedra. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to three Ga3+ atoms. In the fifth O2- site, O2- is bonded to one Ga3+ and three Al3+ atoms to form distorted OAl3Ga tetrahedra that share a cornercorner with one OAl2Ga3 square pyramid, corners with four OAl2Ga2 tetrahedra, edges with two equivalent OAl2Ga3 square pyramids, and an edgeedge with one OAl2Ga2 tetrahedra. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to two Ga3+ and one Al3+ atom.
DOI: 10.17188/1301531
title: Materials Data on Li3ZrO3 by Materials Project

description: Li3ZrO3 crystallizes in the tetragonal P4_2/mnm 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 a mixture of distorted corner and edge-sharing LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.95–2.41 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form a mixture of corner and edge-sharing LiO4 tetrahedra. There are two shorter (1.98 Å) and two longer (2.03 Å) Li–O bond lengths. Zr3+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.02 Å) and two longer (2.17 Å) Zr–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Li1+ and two equivalent Zr3+ atoms. In the second O2- site, O2- is bonded to four Li1+ and one Zr3+ atom to form a mixture of corner and edge-sharing OLi4Zr trigonal bipyramids.
DOI: 10.17188/1301532
title: Materials Data on Sm2TeO6 by Materials Project

description: Sm2TeO6 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.31–2.66 Å. In the second Sm3+ site, Sm3+ is bonded to seven O2- atoms to form distorted SmO7 hexagonal pyramids that share corners with three equivalent TeO6 octahedra, edges with two equivalent SmO7 hexagonal pyramids, and edges with two equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 37–45°. There are a spread of Sm–O bond distances ranging from 2.35–2.56 Å. Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with three equivalent SmO7 hexagonal pyramids and edges with two equivalent SmO7 hexagonal pyramids. There are a spread of Te–O bond distances ranging from 1.92–1.98 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Sm3+ and one Te6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Sm3+ and one Te6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Sm3+ and one Te6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Sm3+ and one Te6+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Sm3+ and one Te6+ atom. In the sixth O2- site, O2- is bonded to three Sm3+ and one Te6+ atom to form distorted corner-sharing OSm3Te tetrahedra.
DOI: 10.17188/1301533
title: Materials Data on Bi3IO4 by Materials Project

description: Bi3O4I crystallizes in the orthorhombic Pnna space group. The structure is three-dimensional. there are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 3-coordinate geometry to three O2- and two equivalent I1- atoms. There are one shorter (2.14 Å) and two longer (2.16 Å) Bi–O bond lengths. There are one shorter (3.51 Å) and one longer (3.62 Å) Bi–I bond lengths. In the second Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.25–3.00 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four Bi3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi3+ atoms. I1- is bonded in a 8-coordinate geometry to four equivalent Bi3+ atoms.
DOI: 10.17188/1301534
title: Materials Data on Ba3(LaI6)2 by Materials Project

description: Ba3(LaI6)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven I1- atoms. There are a spread of Ba–I bond distances ranging from 3.47–4.13 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six I1- atoms. There are a spread of Ba–I bond distances ranging from 3.38–3.97 Å. In the third Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven I1- atoms. There are a spread of Ba–I bond distances ranging from 3.49–3.97 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to six I1- atoms to form corner-sharing LaI6 octahedra. The corner-sharing octahedra tilt angles range from 51–62°. There are a spread of La–I bond distances ranging from 3.10–3.32 Å. In the second La3+ site, La3+ is bonded to six I1- atoms to form corner-sharing LaI6 octahedra. The corner-sharing octahedra tilt angles range from 51–62°. There are a spread of La–I bond distances ranging from 3.09–3.25 Å. There are twelve inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+ and two La3+ atoms. In the second I1- site, I1- is bonded in a trigonal non-coplanar geometry to three Ba2+ atoms. In the third I1- site, I1- is bonded in a 3-coordinate geometry to three Ba2+ atoms. In the fourth I1- site, I1- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and one La3+ atom. In the fifth I1- site, I1- is bonded in a 2-coordinate geometry to one Ba2+ and one La3+ atom. In the sixth I1- site, I1- is bonded in a distorted trigonal planar geometry to two Ba2+ and one La3+ atom. In the seventh I1- site, I1- is bonded in a 3-coordinate geometry to one Ba2+ and two La3+ atoms. In the eighth I1- site, I1- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and one La3+ atom. In the ninth I1- site, I1- is bonded in a bent 120 degrees geometry to one Ba2+ and one La3+ atom. In the tenth I1- site, I1- is bonded in a 3-coordinate geometry to two Ba2+ and one La3+ atom. In the eleventh I1- site, I1- is bonded in a 2-coordinate geometry to two Ba2+ and one La3+ atom. In the twelfth I1- site, I1- is bonded in a 3-coordinate geometry to two Ba2+ and one La3+ atom.
DOI: 10.17188/1301535
title: Materials Data on Sr3TeO6 by Materials Project

description: Sr3TeO6 is Ilmenite-like structured and crystallizes in the cubic Ia-3 space group. The structure is three-dimensional. Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.76 Å. There are two inequivalent Te6+ sites. In the first Te6+ site, Te6+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Te–O bond lengths are 1.97 Å. In the second Te6+ site, Te6+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Te–O bond lengths are 1.97 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Sr2+ and one Te6+ atom to form a mixture of distorted edge and corner-sharing OSr3Te tetrahedra. In the second O2- site, O2- is bonded to three equivalent Sr2+ and one Te6+ atom to form a mixture of distorted edge and corner-sharing OSr3Te trigonal pyramids.
DOI: 10.17188/1301536
title: Materials Data on Tm4(B2O5)3 by Materials Project

description: Tm4(B2O5)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tm–O bond distances ranging from 2.22–2.63 Å. In the second Tm3+ site, Tm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tm–O bond distances ranging from 2.20–2.64 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.51 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.51 Å. In the third B3+ site, B3+ is bonded to four O2- atoms to form a mixture of edge and corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.55 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Tm3+ and two equivalent B3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Tm3+ and two B3+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Tm3+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Tm3+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Tm3+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Tm3+ and one B3+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to three Tm3+ and one B3+ atom. In the eighth O2- site, O2- is bonded in a distorted L-shaped geometry to two equivalent Tm3+ and two equivalent B3+ atoms.