cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1271843
title: Materials Data on Sr3Y2(BO3)4 by Materials Project

description: Sr3Y2(BO3)4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.43–2.94 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–2.93 Å. In the third Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–3.00 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted corner-sharing YO7 pentagonal bipyramids. There are a spread of Y–O bond distances ranging from 2.23–2.54 Å. In the second Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.30–2.56 Å. There are four inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.40 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.39 Å) B–O bond length. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.40 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+, two Y3+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+, one Y3+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sr2+, two Y3+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+, one Y3+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+, one Y3+, and one B3+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+, one Y3+, and one B3+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Sr2+, one Y3+, and one B3+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sr2+, one Y3+, and one B3+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Sr2+, one Y3+, and one B3+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to three Y3+ and one B3+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+, one Y3+, and one B3+ atom.
DOI: 10.17188/1271844
title: Materials Data on NbP4(S2Cl)5 by Materials Project

description: NbCl5(P2S5)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one NbCl5 cluster and two P2S5 clusters. In the NbCl5 cluster, Nb5+ is bonded to six Cl1- atoms to form edge-sharing NbCl6 octahedra. There are a spread of Nb–Cl bond distances ranging from 2.28–2.60 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom. In the fourth Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Nb5+ atoms. In each P2S5 cluster, there are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four S2- atoms to form corner-sharing PS4 tetrahedra. There are one shorter (1.92 Å) and three longer (2.12 Å) P–S bond lengths. In the second P5+ site, P5+ is bonded to four S2- atoms to form corner-sharing PS4 tetrahedra. There are one shorter (1.92 Å) and three longer (2.12 Å) P–S bond lengths. In the third P5+ site, P5+ is bonded to four S2- atoms to form corner-sharing PS4 tetrahedra. There are one shorter (1.92 Å) and three longer (2.12 Å) P–S bond lengths. In the fourth P5+ site, P5+ is bonded to four S2- atoms to form corner-sharing PS4 tetrahedra. There are one shorter (1.92 Å) and three longer (2.12 Å) P–S bond lengths. There are ten inequivalent S2- sites. In the first S2- site, S2- is bonded in a single-bond geometry to one P5+ atom. In the second S2- site, S2- is bonded in a water-like geometry to two P5+ atoms. In the third S2- site, S2- is bonded in a water-like geometry to two P5+ atoms. In the fourth S2- site, S2- is bonded in a water-like geometry to two P5+ atoms. In the fifth S2- site, S2- is bonded in a single-bond geometry to one P5+ atom. In the sixth S2- site, S2- is bonded in a water-like geometry to two P5+ atoms. In the seventh S2- site, S2- is bonded in a single-bond geometry to one P5+ atom. In the eighth S2- site, S2- is bonded in a water-like geometry to two P5+ atoms. In the ninth S2- site, S2- is bonded in a single-bond geometry to one P5+ atom. In the tenth S2- site, S2- is bonded in a water-like geometry to two P5+ atoms.
DOI: 10.17188/1271845
title: Materials Data on K3(MoO3)10 (SG:12) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1271846
title: Materials Data on VBi2O5 by Materials Project

description: Bi2VO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to five O2- atoms to form distorted corner-sharing VO5 square pyramids. There are a spread of V–O bond distances ranging from 1.70–2.14 Å. In the second V4+ site, V4+ is bonded in a 5-coordinate geometry to five O2- atoms. There is one shorter (1.71 Å) and four longer (2.03 Å) V–O bond length. There are four inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.44–2.54 Å. In the second Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.25–2.51 Å. In the third Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.23–2.28 Å. In the fourth 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 2.30–2.95 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent V4+ atoms. In the second O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the third O2- site, O2- is bonded in a single-bond geometry to one V4+ and two equivalent Bi3+ atoms. In the fourth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one V4+ and one Bi3+ atom. In the sixth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the seventh O2- site, O2- is bonded to two V4+ and two Bi3+ atoms to form distorted OV2Bi2 tetrahedra that share corners with six OBi4 tetrahedra and edges with two OV2Bi2 tetrahedra. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two V4+ and two Bi3+ atoms. In the ninth O2- site, O2- is bonded in a linear geometry to two equivalent V4+ atoms.
DOI: 10.17188/1271847
title: Materials Data on Na2ZrGe2O7 by Materials Project

description: Na2ZrGe2O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.46–2.91 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.58 Å. Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six GeO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.07–2.18 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with three equivalent ZrO6 octahedra and a cornercorner with one GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–58°. There are a spread of Ge–O bond distances ranging from 1.74–1.83 Å. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with three equivalent ZrO6 octahedra and a cornercorner with one GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 14–54°. There are a spread of Ge–O bond distances ranging from 1.74–1.83 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Zr4+, and one Ge4+ atom. In the second O2- site, O2- is bonded to two equivalent Na1+ and two Ge4+ atoms to form distorted ONa2Ge2 trigonal pyramids that share a cornercorner with one ONa2ZrGe trigonal pyramid and edges with two ONa2Ge2 trigonal pyramids. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Na1+, one Zr4+, and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Na1+, one Zr4+, and one Ge4+ atom. In the fifth O2- site, O2- is bonded to two Na1+, one Zr4+, and one Ge4+ atom to form a mixture of distorted corner and edge-sharing ONa2ZrGe trigonal pyramids. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Zr4+, and one Ge4+ atom. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+, one Zr4+, and one Ge4+ atom.
DOI: 10.17188/1271848
title: Materials Data on Nd2Zr2O7 by Materials Project

description: Nd2Zr2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Nd3+ is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. All Nd–O bond lengths are 2.35 Å. Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are six shorter (2.28 Å) and two longer (2.31 Å) Zr–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Nd3+ and two equivalent Zr4+ atoms to form a mixture of corner and edge-sharing ONd2Zr2 tetrahedra. In the second O2- site, O2- is bonded to four equivalent Zr4+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra.
DOI: 10.17188/1271849
title: Materials Data on Ba3ZrRu2O9 by Materials Project

description: Ba3ZrRu2O9 is (Cubic) Perovskite-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent RuO6 octahedra, faces with seven BaO12 cuboctahedra, faces with three equivalent ZrO6 octahedra, and faces with four equivalent RuO6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Ba–O bond distances ranging from 2.92–3.03 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with two equivalent ZrO6 octahedra, and faces with six equivalent RuO6 octahedra. There are six shorter (2.94 Å) and six longer (2.98 Å) Ba–O bond lengths. Zr4+ is bonded to six equivalent O2- atoms to form ZrO6 octahedra that share corners with six equivalent RuO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Zr–O bond lengths are 2.11 Å. Ru4+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent ZrO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one RuO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.02 Å) and three longer (2.03 Å) Ru–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Zr4+, and one Ru4+ atom. In the second O2- site, O2- is bonded to four Ba2+ and two equivalent Ru4+ atoms to form a mixture of distorted corner and face-sharing OBa4Ru2 octahedra. The corner-sharing octahedra tilt angles range from 4–60°.
DOI: 10.17188/1271850
title: Materials Data on BaBi4(BrO3)2 by Materials Project

description: BaOBi2O3(BiOBr)2 crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two BaOBi2O3 sheets oriented in the (0, 0, 1) direction and two BiOBr sheets oriented in the (0, 0, 1) direction. In each BaOBi2O3 sheet, Ba2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Ba–O bond lengths are 2.75 Å. Bi3+ is bonded to four equivalent O2- atoms to form distorted corner-sharing BiO4 trigonal pyramids. All Bi–O bond lengths are 2.22 Å. O2- is bonded to two equivalent Ba2+ and two equivalent Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBa2Bi2 tetrahedra. In each BiOBr sheet, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Br1- atoms. All Bi–O bond lengths are 2.36 Å. All Bi–Br bond lengths are 3.26 Å. O2- is bonded to four equivalent Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. Br1- is bonded in a 12-coordinate geometry to four equivalent Bi3+ atoms.
DOI: 10.17188/1271851
title: Materials Data on Y3CuSiS7 by Materials Project

description: Y3CuSiS7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Y3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Y–S bond distances ranging from 2.77–3.12 Å. Cu1+ is bonded in a trigonal planar geometry to three equivalent S2- atoms. All Cu–S bond lengths are 2.24 Å. Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.11 Å) and three longer (2.15 Å) Si–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four equivalent Y3+ and one Cu1+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Y3+ and one Si4+ atom. In the third S2- site, S2- is bonded in a distorted tetrahedral geometry to three equivalent Y3+ and one Si4+ atom.
DOI: 10.17188/1271853
title: Materials Data on Sb2POF13 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1271897
title: Materials Data on Ba2CuIO2 by Materials Project

description: Ba2CuO2I crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 3-coordinate geometry to three O2- and three equivalent I1- atoms. All Ba–O bond lengths are 2.63 Å. There are two shorter (3.77 Å) and one longer (3.84 Å) Ba–I bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 3-coordinate geometry to three O2- and three equivalent I1- atoms. All Ba–O bond lengths are 2.63 Å. There are two shorter (3.75 Å) and one longer (3.92 Å) Ba–I bond lengths. In the third Ba2+ site, Ba2+ is bonded in a distorted trigonal non-coplanar geometry to three O2- and three I1- atoms. There are one shorter (2.55 Å) and two longer (2.59 Å) Ba–O bond lengths. There are two shorter (3.72 Å) and one longer (3.85 Å) Ba–I bond lengths. In the fourth Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to three equivalent O2- and three I1- atoms. All Ba–O bond lengths are 2.57 Å. All Ba–I bond lengths are 3.72 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.80 Å) and one longer (1.82 Å) Cu–O bond length. In the second Cu1+ site, Cu1+ is bonded in a linear geometry to two O2- atoms. Both Cu–O bond lengths are 1.82 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Ba2+ and one Cu1+ atom to form distorted OBa3Cu tetrahedra that share a cornercorner with one IBa6 octahedra, corners with seven OBa3Cu tetrahedra, and edges with two equivalent IBa6 octahedra. The corner-sharing octahedral tilt angles are 28°. In the second O2- site, O2- is bonded to three equivalent Ba2+ and one Cu1+ atom to form OBa3Cu tetrahedra that share corners with four equivalent IBa6 octahedra, corners with three OBa3Cu tetrahedra, an edgeedge with one IBa6 octahedra, and edges with two equivalent OBa3Cu tetrahedra. The corner-sharing octahedra tilt angles range from 24–81°. In the third O2- site, O2- is bonded to three Ba2+ and one Cu1+ atom to form OBa3Cu tetrahedra that share corners with four equivalent IBa6 octahedra, corners with seven OBa3Cu tetrahedra, and an edgeedge with one IBa6 octahedra. The corner-sharing octahedra tilt angles range from 22–79°. In the fourth O2- site, O2- is bonded to three Ba2+ and one Cu1+ atom to form OBa3Cu tetrahedra that share a cornercorner with one IBa6 octahedra and corners with seven OBa3Cu tetrahedra. The corner-sharing octahedral tilt angles are 7°. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded to six Ba2+ atoms to form distorted IBa6 octahedra that share corners with ten OBa3Cu tetrahedra, edges with four equivalent IBa6 octahedra, and edges with four OBa3Cu tetrahedra. In the second I1- site, I1- is bonded in a 6-coordinate geometry to six Ba2+ atoms.
DOI: 10.17188/1271899
title: Materials Data on Ba4Tl2Cu2HgO10 by Materials Project

description: Ba4Cu2HgTl2O10 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two 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 2.76–3.06 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.75 Å) and four longer (2.94 Å) Ba–O bond lengths. Cu2+ is bonded in a distorted rectangular see-saw-like geometry to five O2- atoms. There are four shorter (1.96 Å) and one longer (2.76 Å) Cu–O bond lengths. Hg2+ is bonded in a linear geometry to two equivalent O2- atoms. Both Hg–O bond lengths are 2.02 Å. Tl3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TlO6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are a spread of Tl–O bond distances ranging from 2.03–2.78 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ba2+ and two equivalent Cu2+ atoms to form a mixture of distorted edge, face, and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 2–45°. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Ba2+ and one Hg2+ atom. In the third O2- site, O2- is bonded to one Ba2+ and five equivalent Tl3+ atoms to form distorted OBaTl5 octahedra that share corners with eight OBa4Cu2 octahedra and edges with eight equivalent OBaTl5 octahedra. The corner-sharing octahedra tilt angles range from 8–45°. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Ba2+, one Cu2+, and one Tl3+ atom.
DOI: 10.17188/1271900
title: Materials Data on KCrF6 (SG:148) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1271901
title: Materials Data on Cs2Sn2Hg3S8 by Materials Project

description: Cs2Hg3Sn2S8 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Cs–S bond distances ranging from 3.67–4.14 Å. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to four S2- atoms to form distorted HgS4 trigonal pyramids that share corners with two equivalent SnS4 tetrahedra, an edgeedge with one SnS4 tetrahedra, and an edgeedge with one HgS4 trigonal pyramid. There are a spread of Hg–S bond distances ranging from 2.48–3.23 Å. In the second Hg2+ site, Hg2+ is bonded in a distorted linear geometry to two equivalent S2- atoms. Both Hg–S bond lengths are 2.39 Å. Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share corners with two equivalent HgS4 trigonal pyramids and an edgeedge with one HgS4 trigonal pyramid. There are a spread of Sn–S bond distances ranging from 2.41–2.46 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one Hg2+, and one Sn4+ atom. In the second S2- site, S2- is bonded in a 2-coordinate geometry to three equivalent Cs1+, one Hg2+, and one Sn4+ atom. In the third S2- site, S2- is bonded in a distorted L-shaped geometry to two equivalent Cs1+, one Hg2+, and one Sn4+ atom. In the fourth S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Cs1+, two equivalent Hg2+, and one Sn4+ atom.
DOI: 10.17188/1271902
title: Materials Data on NdGa3(BO3)4 by Materials Project

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