cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1290173
title: Materials Data on TbHoO3 by Materials Project

description: HoTbO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ho3+ is bonded to six O2- atoms to form corner-sharing HoO6 octahedra. The corner-sharing octahedra tilt angles range from 45–49°. There are a spread of Ho–O bond distances ranging from 2.22–2.32 Å. Tb3+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Tb–O bond distances ranging from 2.23–2.74 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ho3+ and two equivalent Tb3+ atoms to form distorted corner-sharing OTb2Ho2 trigonal pyramids. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ho3+ and two equivalent Tb3+ atoms.
DOI: 10.17188/1290174
title: Materials Data on Ho2Sb2O7 by Materials Project

description: Ho2Sb2O7 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded to six O2- atoms to form distorted HoO6 octahedra that share corners with six SbO6 octahedra and edges with two equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 61–69°. There are two shorter (2.22 Å) and four longer (2.37 Å) Ho–O bond lengths. In the second Ho3+ site, Ho3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.38 Å) and four longer (2.59 Å) Ho–O bond lengths. There are two inequivalent Sb4+ sites. In the first Sb4+ site, Sb4+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with four equivalent HoO6 octahedra and corners with six SbO6 octahedra. The corner-sharing octahedra tilt angles range from 14–61°. There is two shorter (1.94 Å) and four longer (2.01 Å) Sb–O bond length. In the second Sb4+ site, Sb4+ is bonded to six O2- atoms to form distorted SbO6 octahedra that share corners with two equivalent HoO6 octahedra, corners with four equivalent SbO6 octahedra, and edges with two equivalent HoO6 octahedra. The corner-sharing octahedra tilt angles range from 60–69°. There are two shorter (2.26 Å) and four longer (2.35 Å) Sb–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Ho3+ and two Sb4+ atoms. In the second O2- site, O2- is bonded to three Ho3+ and one Sb4+ atom to form a mixture of corner and edge-sharing OHo3Sb tetrahedra. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Sb4+ atoms.
DOI: 10.17188/1290175
title: Materials Data on LiBi(BO3)2 by Materials Project

description: LiBi(BO3)2 is Calcite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent BiO6 octahedra. The corner-sharing octahedra tilt angles range from 56–57°. There are a spread of Li–O bond distances ranging from 2.13–2.42 Å. 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. Bi5+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 56–57°. All Bi–O bond lengths are 2.16 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one B3+, and one Bi5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one B3+, and one Bi5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one B3+, and one Bi5+ atom.
DOI: 10.17188/1290176
title: Materials Data on BaYF5 by Materials Project

description: BaYF5 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Ba–F bond distances ranging from 2.62–3.28 Å. Y3+ is bonded to seven F1- atoms to form distorted edge-sharing YF7 pentagonal bipyramids. There are a spread of Y–F bond distances ranging from 2.18–2.31 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and one Y3+ atom. In the second F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and one Y3+ atom. In the third F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Ba2+ and one Y3+ atom. In the fourth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ba2+ and two equivalent Y3+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ba2+ and two equivalent Y3+ atoms.
DOI: 10.17188/1290177
title: Materials Data on Rb2Be2O3 by Materials Project

description: Rb2Be2O3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to four equivalent O2- atoms. There are two shorter (2.87 Å) and two longer (2.98 Å) Rb–O bond lengths. In the second Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Rb–O bond distances ranging from 2.80–3.24 Å. There are two inequivalent Be2+ sites. In the first Be2+ site, Be2+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.56 Å) and two longer (1.57 Å) Be–O bond length. In the second Be2+ site, Be2+ is bonded in a trigonal planar geometry to three O2- atoms. All Be–O bond lengths are 1.56 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent Rb1+ and two Be2+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to four Rb1+ and two Be2+ atoms.
DOI: 10.17188/1290178
title: Materials Data on Li3Nb(CuO2)4 by Materials Project

description: Li3Nb(CuO2)4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent CuO6 octahedra, edges with two equivalent NbO6 octahedra, edges with four LiO6 octahedra, and edges with four CuO6 octahedra. The corner-sharing octahedra tilt angles range from 5–22°. There are four shorter (2.15 Å) and two longer (2.23 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six equivalent NbO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with six CuO6 octahedra. The corner-sharing octahedra tilt angles range from 5–14°. There are four shorter (2.12 Å) and two longer (2.70 Å) Li–O bond lengths. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with six CuO6 octahedra. The corner-sharing octahedra tilt angles range from 5–14°. There are four shorter (2.03 Å) and two longer (2.07 Å) Nb–O bond lengths. There are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.97 Å. In the second Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent NbO6 octahedra, edges with four LiO6 octahedra, and edges with four CuO6 octahedra. The corner-sharing octahedra tilt angles range from 5–22°. There are a spread of Cu–O bond distances ranging from 1.98–2.61 Å. In the third Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share edges with two equivalent NbO6 octahedra, edges with four equivalent CuO6 octahedra, and edges with six LiO6 octahedra. There are two shorter (2.00 Å) and four longer (2.18 Å) Cu–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, one Nb5+, and two equivalent Cu2+ atoms to form distorted OLi3NbCu2 octahedra that share corners with six equivalent OLi3NbCu2 octahedra and edges with eight equivalent OLi2NbCu3 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to two Li1+, one Nb5+, and three Cu2+ atoms to form distorted OLi2NbCu3 octahedra that share corners with six equivalent OLi2NbCu3 octahedra and edges with eight OLi3NbCu2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Li1+ and three Cu2+ atoms.
DOI: 10.17188/1290179
title: Materials Data on Li2Sn(BO3)2 by Materials Project

description: Li2Sn(BO3)2 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 in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.11 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with three equivalent SnO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.89–2.10 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 1.33–1.43 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 1.38–1.40 Å. Sn4+ is bonded to five O2- atoms to form distorted SnO5 trigonal bipyramids that share corners with three equivalent LiO4 trigonal pyramids. There are a spread of Sn–O bond distances ranging from 2.00–2.22 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one B3+, and one Sn4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one B3+, and one Sn4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one B3+, and one Sn4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one B3+, and one Sn4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one B3+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one B3+, and one Sn4+ atom.
DOI: 10.17188/1290180
title: Materials Data on ZrO2 by Materials Project

description: ZrO2 is Baddeleyite-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Zr4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Zr–O bond distances ranging from 2.12–2.30 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Zr4+ atoms. In the second O2- site, O2- is bonded to four equivalent Zr4+ atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra.
DOI: 10.17188/1290181
title: Materials Data on CuBi(PO4)2 by Materials Project

description: CuBi(PO4)2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Cu1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.87–1.97 Å. Bi5+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with four PO4 tetrahedra and an edgeedge with one PO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.24–2.45 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent BiO6 octahedra. The corner-sharing octahedra tilt angles range from 40–59°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one BiO6 octahedra and an edgeedge with one BiO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Bi5+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu1+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Bi5+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Cu1+, one Bi5+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Bi5+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu1+ and one P5+ atom.
DOI: 10.17188/1290182
title: Materials Data on ZrO2 by Materials Project

description: ZrO2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles are 32°. There are a spread of Zr–O bond distances ranging from 2.01–2.30 Å. In the second Zr4+ site, Zr4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Zr–O bond distances ranging from 1.95–2.46 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Zr4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Zr4+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two Zr4+ atoms. In the fourth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted edge and corner-sharing OZr4 trigonal pyramids.
DOI: 10.17188/1290183
title: Materials Data on Ba2LaI7 by Materials Project

description: Ba2LaI7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to eight I1- atoms. There are a spread of Ba–I bond distances ranging from 3.51–3.90 Å. La3+ is bonded in a 9-coordinate geometry to nine I1- atoms. There are a spread of La–I bond distances ranging from 3.31–3.57 Å. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded to two equivalent Ba2+ and two equivalent La3+ atoms to form a mixture of distorted edge and corner-sharing IBa2La2 tetrahedra. In the second I1- site, I1- is bonded to three equivalent Ba2+ and one La3+ atom to form a mixture of distorted edge and corner-sharing IBa3La tetrahedra. In the third I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ba2+ and one La3+ atom. In the fourth I1- site, I1- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+ and one La3+ atom.
DOI: 10.17188/1290216
title: Materials Data on Sr3(AsO4)2 by Materials Project

description: Sr3(AsO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share corners with two equivalent SrO5 square pyramids, corners with six equivalent AsO4 tetrahedra, and edges with two equivalent SrO5 square pyramids. There are a spread of Sr–O bond distances ranging from 2.51–2.56 Å. In the second Sr2+ site, Sr2+ is bonded to five O2- atoms to form distorted SrO5 square pyramids that share a cornercorner with one SrO6 octahedra, corners with three equivalent AsO4 tetrahedra, an edgeedge with one SrO6 octahedra, an edgeedge with one SrO5 square pyramid, and an edgeedge with one AsO4 tetrahedra. The corner-sharing octahedral tilt angles are 69°. There are a spread of Sr–O bond distances ranging from 2.43–2.62 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three equivalent SrO6 octahedra, corners with three equivalent SrO5 square pyramids, and an edgeedge with one SrO5 square pyramid. The corner-sharing octahedra tilt angles range from 31–51°. There is one shorter (1.71 Å) and three longer (1.72 Å) As–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Sr2+ and one As5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Sr2+ and one As5+ atom. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to two Sr2+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Sr2+ and one As5+ atom.
DOI: 10.17188/1290217
title: Materials Data on Rb4SiO4 by Materials Project

description: Rb4SiO4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to four O2- atoms to form distorted RbO4 tetrahedra that share corners with four equivalent SiO4 tetrahedra and edges with two equivalent RbO4 tetrahedra. There are a spread of Rb–O bond distances ranging from 2.78–2.97 Å. In the second Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Rb–O bond distances ranging from 2.73–3.13 Å. In the third Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Rb–O bond distances ranging from 2.79–3.24 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 2.84–3.33 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent RbO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.66–1.69 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to five Rb1+ and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to five Rb1+ and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to five Rb1+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to five Rb1+ and one Si4+ atom.
DOI: 10.17188/1290218
title: Materials Data on Ce2S2O by Materials Project

description: Ce2S2O crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 1-coordinate geometry to six S2- and one O2- atom. There are a spread of Ce–S bond distances ranging from 2.84–2.95 Å. The Ce–O bond length is 2.35 Å. In the second Ce3+ site, Ce3+ is bonded in a 7-coordinate geometry to four S2- and three equivalent O2- atoms. There are a spread of Ce–S bond distances ranging from 2.88–3.07 Å. There are a spread of Ce–O bond distances ranging from 2.35–2.41 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to five Ce3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to five Ce3+ atoms. O2- is bonded to four Ce3+ atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra.
DOI: 10.17188/1290219
title: Materials Data on CaLaI5 by Materials Project

description: CaLaI5 crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two CaLaI5 sheets oriented in the (0, 1, 0) direction. Ca2+ is bonded to six I1- atoms to form distorted CaI6 pentagonal pyramids that share corners with four equivalent LaI6 octahedra and faces with two equivalent CaI6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 73°. There are two shorter (3.08 Å) and four longer (3.39 Å) Ca–I bond lengths. La3+ is bonded to six I1- atoms to form LaI6 octahedra that share corners with four equivalent CaI6 pentagonal pyramids and edges with two equivalent LaI6 octahedra. There are four shorter (3.18 Å) and two longer (3.20 Å) La–I bond lengths. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ca2+ and one La3+ atom. In the second I1- site, I1- is bonded in an L-shaped geometry to two equivalent Ca2+ atoms. In the third I1- site, I1- is bonded in an L-shaped geometry to two equivalent La3+ atoms.
DOI: 10.17188/1290220
title: Materials Data on TbNbO4 by Materials Project

description: TbNbO4 is Zircon structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Tb3+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.32 Å) and four longer (2.55 Å) Tb–O bond lengths. Nb5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Nb–O bond lengths are 1.87 Å. O2- is bonded in a 3-coordinate geometry to two equivalent Tb3+ and one Nb5+ atom.
DOI: 10.17188/1290221
title: Materials Data on Li2Ti(BO3)2 by Materials Project

description: Li2Ti(BO3)2 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 in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.10 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with three equivalent TiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.90–2.17 Å. Ti4+ is bonded to five O2- atoms to form distorted TiO5 trigonal bipyramids that share corners with three equivalent LiO4 trigonal pyramids. There are a spread of Ti–O bond distances ranging from 1.82–2.13 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 1.32–1.44 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.40 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ti4+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ti4+, and one B3+ atom. In the third O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Li1+, one Ti4+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Ti4+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ti4+, and one B3+ atom.
DOI: 10.17188/1290222
title: Materials Data on Na2Be2O3 by Materials Project

description: Na2Be2O3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.52 Å. Be2+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of Be–O bond distances ranging from 1.50–1.58 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent Na1+ and two equivalent Be2+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Na1+ and two equivalent Be2+ atoms.