cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1290245
title: Materials Data on TiCu(PO4)2 by Materials Project

description: TiCu(PO4)2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form TiO6 pentagonal pyramids that share corners with four PO4 tetrahedra and an edgeedge with one PO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.91–2.06 Å. Cu2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.89–2.55 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 TiO6 pentagonal pyramids. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one TiO6 pentagonal pyramid and an edgeedge with one TiO6 pentagonal pyramid. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Ti4+, one Cu2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+, one Cu2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cu2+ and one P5+ atom.
DOI: 10.17188/1290246
title: Materials Data on Lu2Sb2O7 by Materials Project

description: Lu2Sb2O7 crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. there are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to six O2- atoms to form distorted LuO6 octahedra that share corners with six SbO6 octahedra and edges with two equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 57–67°. There are a spread of Lu–O bond distances ranging from 2.22–2.31 Å. In the second Lu3+ site, Lu3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Lu–O bond distances ranging from 2.26–2.43 Å. There are two inequivalent Sb4+ sites. In the first Sb4+ site, Sb4+ is bonded to six O2- atoms to form distorted SbO6 octahedra that share corners with two equivalent LuO6 octahedra, corners with four equivalent SbO6 octahedra, and edges with two equivalent LuO6 octahedra. The corner-sharing octahedra tilt angles range from 57–67°. There are a spread of Sb–O bond distances ranging from 2.18–2.56 Å. In the second Sb4+ site, Sb4+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with four equivalent LuO6 octahedra and corners with six SbO6 octahedra. The corner-sharing octahedra tilt angles range from 6–67°. There are a spread of Sb–O bond distances ranging from 1.90–2.01 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two Lu3+ and two Sb4+ atoms to form distorted OLu2Sb2 tetrahedra that share corners with four equivalent OLu3Sb tetrahedra and edges with four OLu2Sb2 tetrahedra. In the second O2- site, O2- is bonded to three Lu3+ and one Sb4+ atom to form a mixture of edge and corner-sharing OLu3Sb tetrahedra. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Lu3+ and two Sb4+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent Sb4+ atoms.
DOI: 10.17188/1290248
title: Materials Data on Na5GdO4 by Materials Project

description: Na5GdO4 is pyrite-derived structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.41 Å. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.82 Å. In the third Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with four equivalent GdO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.40–2.49 Å. Gd3+ is bonded to four O2- atoms to form GdO4 tetrahedra that share corners with four equivalent NaO4 tetrahedra. There are a spread of Gd–O bond distances ranging from 2.16–2.20 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one Gd3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one Gd3+ atom. In the third O2- site, O2- is bonded to five Na1+ and one Gd3+ atom to form corner-sharing ONa5Gd octahedra. The corner-sharing octahedra tilt angles range from 42–51°.
DOI: 10.17188/1290249
title: Materials Data on Ti3O4 by Materials Project

description: Ti3O4 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Ti+2.67+ sites. In the first Ti+2.67+ site, Ti+2.67+ is bonded to six O2- atoms to form edge-sharing TiO6 octahedra. There are four shorter (2.05 Å) and two longer (2.11 Å) Ti–O bond lengths. In the second Ti+2.67+ site, Ti+2.67+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–5°. There are two shorter (2.05 Å) and four longer (2.11 Å) Ti–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ti+2.67+ atoms. In the second O2- site, O2- is bonded to five Ti+2.67+ atoms to form a mixture of edge and corner-sharing OTi5 square pyramids.
DOI: 10.17188/1290250
title: Materials Data on Li2LuPCO7 by Materials Project

description: Li2LuCPO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.62 Å. Lu3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Lu–O bond distances ranging from 2.16–2.64 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.27–1.32 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Li1+ and one C4+ atom. In the second O2- site, O2- is bonded to two equivalent Li1+, one Lu3+, and one C4+ atom to form distorted edge-sharing OLi2LuC trigonal pyramids. In the third O2- site, O2- is bonded to two equivalent Li1+, one Lu3+, and one C4+ atom to form distorted edge-sharing OLi2LuC trigonal pyramids. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Lu3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Li1+, two equivalent Lu3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Lu3+, and one P5+ atom.
DOI: 10.17188/1290251
title: Materials Data on BaNdO3 by Materials Project

description: BaNdO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ba is bonded to twelve equivalent O atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, and faces with eight equivalent NdO6 octahedra. All Ba–O bond lengths are 3.22 Å. Nd is bonded to six equivalent O atoms to form NdO6 octahedra that share corners with six equivalent NdO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Nd–O bond lengths are 2.28 Å. O is bonded in a distorted linear geometry to four equivalent Ba and two equivalent Nd atoms.
DOI: 10.17188/1290253
title: Materials Data on WN2 by Materials Project

description: WN2 is Brookite-like structured and crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. W6+ is bonded to six N3- atoms to form a mixture of distorted corner and edge-sharing WN6 octahedra. The corner-sharing octahedra tilt angles range from 15–65°. There are a spread of W–N bond distances ranging from 1.86–2.36 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted T-shaped geometry to three equivalent W6+ atoms. In the second N3- site, N3- is bonded in a 2-coordinate geometry to three equivalent W6+ atoms.
DOI: 10.17188/1290255
title: Materials Data on NaDyO2 by Materials Project

description: NaDyO2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two equivalent DyO6 octahedra, corners with four equivalent NaO6 octahedra, edges with four equivalent NaO6 octahedra, and edges with eight equivalent DyO6 octahedra. The corner-sharing octahedra tilt angles range from 0–15°. There are four shorter (2.33 Å) and two longer (2.89 Å) Na–O bond lengths. Dy3+ is bonded to six O2- atoms to form DyO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four equivalent DyO6 octahedra, edges with four equivalent DyO6 octahedra, and edges with eight equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–15°. There are two shorter (2.30 Å) and four longer (2.33 Å) Dy–O bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Na1+ and three equivalent Dy3+ atoms to form a mixture of distorted edge and corner-sharing ONa3Dy3 octahedra. The corner-sharing octahedra tilt angles range from 0–15°. There are two shorter (2.33 Å) and one longer (2.89 Å) O–Na bond lengths. In the second O2- site, O2- is bonded to three equivalent Na1+ and three equivalent Dy3+ atoms to form a mixture of distorted edge and corner-sharing ONa3Dy3 octahedra. The corner-sharing octahedra tilt angles range from 0–15°. In the third O2- site, O2- is bonded to three equivalent Na1+ and three equivalent Dy3+ atoms to form a mixture of distorted edge and corner-sharing ONa3Dy3 octahedra. The corner-sharing octahedra tilt angles range from 0–15°. There are one shorter (2.30 Å) and two longer (2.33 Å) O–Dy bond lengths. In the fourth O2- site, O2- is bonded to three equivalent Na1+ and three equivalent Dy3+ atoms to form a mixture of distorted edge and corner-sharing ONa3Dy3 octahedra. The corner-sharing octahedra tilt angles range from 0–15°. There are one shorter (2.30 Å) and two longer (2.33 Å) O–Dy bond lengths. In the fifth O2- site, O2- is bonded to three equivalent Na1+ and three equivalent Dy3+ atoms to form a mixture of distorted edge and corner-sharing ONa3Dy3 octahedra. The corner-sharing octahedra tilt angles range from 0–15°.
DOI: 10.17188/1290256
title: Materials Data on La2S2O by Materials Project

description: La2S2O crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 1-coordinate geometry to six S2- and one O2- atom. There are a spread of La–S bond distances ranging from 2.92–3.06 Å. The La–O bond length is 2.39 Å. In the second La3+ site, La3+ is bonded in a 7-coordinate geometry to four S2- and three equivalent O2- atoms. There are a spread of La–S bond distances ranging from 2.95–3.25 Å. There are a spread of La–O bond distances ranging from 2.41–2.44 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to five La3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to five La3+ atoms. O2- is bonded to four La3+ atoms to form a mixture of corner and edge-sharing OLa4 tetrahedra.
DOI: 10.17188/1290257
title: Materials Data on CsLiH4SO5 by Materials Project

description: CsLiH4SO5 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Cs1+ is bonded in a 7-coordinate geometry to two equivalent H1+ and five O2- atoms. Both Cs–H bond lengths are 3.16 Å. There are a spread of Cs–O bond distances ranging from 3.14–3.35 Å. Li1+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.00 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to two equivalent Cs1+ and one O2- atom. The H–O bond length is 1.00 Å. S4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. All S–O bond lengths are 1.55 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+, one Li1+, and one S4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cs1+, one Li1+, and two equivalent H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one S4+ atom.
DOI: 10.17188/1290258
title: Materials Data on SrLa2Cl8 by Materials Project

description: SrLa2Cl8 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 4-coordinate geometry to four equivalent Cl1- atoms. All Sr–Cl bond lengths are 2.87 Å. In the second Sr2+ site, Sr2+ is bonded in a 4-coordinate geometry to four equivalent Cl1- atoms. All Sr–Cl bond lengths are 2.88 Å. La3+ is bonded to seven Cl1- atoms to form a mixture of distorted edge and corner-sharing LaCl7 pentagonal bipyramids. There are a spread of La–Cl bond distances ranging from 2.72–3.06 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to one Sr2+ and two equivalent La3+ atoms. In the second Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent La3+ atoms. In the third Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to two equivalent La3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to one Sr2+ and one La3+ atom.
DOI: 10.17188/1290259
title: Materials Data on CaBiO3 by Materials Project

description: CaBiO3 is Orthorhombic Perovskite structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca is bonded in a 4-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.34–3.04 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded to six O atoms to form corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 40–45°. There are a spread of Bi–O bond distances ranging from 2.33–2.37 Å. In the second Bi site, Bi is bonded to six O atoms to form corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 40–45°. There are a spread of Bi–O bond distances ranging from 2.15–2.18 Å. There are three inequivalent O sites. In the first O site, O is bonded to two equivalent Ca and two Bi atoms to form distorted corner-sharing OCa2Bi2 trigonal pyramids. In the second O site, O is bonded in a 5-coordinate geometry to three equivalent Ca and two Bi atoms. In the third O site, O is bonded in a 5-coordinate geometry to three equivalent Ca and two Bi atoms.
DOI: 10.17188/1290260
title: Materials Data on Li2O by Materials Project

description: Li2O is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 3-coordinate geometry to five equivalent O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.44 Å. In the second Li1+ site, Li1+ is bonded to four equivalent O2- atoms to form a mixture of edge and corner-sharing LiO4 tetrahedra. There is three shorter (1.98 Å) and one longer (2.00 Å) Li–O bond length. O2- is bonded in a 9-coordinate geometry to nine Li1+ atoms.
DOI: 10.17188/1290261
title: Materials Data on Ba3Zr2O7 by Materials Project

description: Ba3Zr2O7 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 to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, and faces with eight equivalent ZrO6 octahedra. All Ba–O bond lengths are 3.01 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.68–3.01 Å. Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with five equivalent ZrO6 octahedra and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Zr–O bond distances ranging from 2.12–2.15 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Zr4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Zr4+ atoms. In the third O2- site, O2- is bonded to five equivalent Ba2+ and one Zr4+ atom to form a mixture of distorted edge and corner-sharing OBa5Zr octahedra. The corner-sharing octahedral tilt angles are 6°.
DOI: 10.17188/1290262
title: Materials Data on Er3TaO7 by Materials Project

description: Er3TaO7 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. there are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to seven O2- atoms to form distorted ErO7 pentagonal bipyramids that share corners with two equivalent TaO6 octahedra, a cornercorner with one ErO7 pentagonal bipyramid, edges with two equivalent TaO6 octahedra, and edges with three equivalent ErO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 42–49°. There are a spread of Er–O bond distances ranging from 2.19–2.44 Å. In the second Er3+ site, Er3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Er–O bond distances ranging from 2.31–2.87 Å. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with four equivalent ErO7 pentagonal bipyramids, and edges with four equivalent ErO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 43°. There are a spread of Ta–O bond distances ranging from 1.95–2.03 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Er3+ and two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Er3+ and one Ta5+ atom. In the third O2- site, O2- is bonded to three Er3+ and one Ta5+ atom to form a mixture of distorted edge and corner-sharing OEr3Ta tetrahedra. In the fourth O2- site, O2- is bonded to four Er3+ atoms to form a mixture of edge and corner-sharing OEr4 tetrahedra. In the fifth O2- site, O2- is bonded to four Er3+ atoms to form a mixture of edge and corner-sharing OEr4 tetrahedra.
DOI: 10.17188/1290263
title: Materials Data on YNi4B by Materials Project

description: YNi4B crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 12-coordinate geometry to twelve equivalent Ni and six equivalent B atoms. All Y–Ni bond lengths are 2.88 Å. All Y–B bond lengths are 2.87 Å. In the second Y site, Y is bonded in a distorted hexagonal planar geometry to six equivalent Ni atoms. All Y–Ni bond lengths are 2.87 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Y and nine Ni atoms. There are six shorter (2.49 Å) and three longer (2.87 Å) Ni–Ni bond lengths. In the second Ni site, Ni is bonded in a distorted L-shaped geometry to two equivalent Y, two equivalent Ni, and two equivalent B atoms. Both Ni–B bond lengths are 2.04 Å. B is bonded in a 6-coordinate geometry to three equivalent Y and six equivalent Ni atoms.
DOI: 10.17188/1290264
title: Materials Data on Sm3NbO7 by Materials Project

description: Sm3NbO7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded to seven O2- atoms to form distorted SmO7 pentagonal bipyramids that share corners with two equivalent NbO6 octahedra, corners with three equivalent SmO7 pentagonal bipyramids, edges with two equivalent NbO6 octahedra, and edges with two equivalent SmO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 41°. There are a spread of Sm–O bond distances ranging from 2.28–2.70 Å. In the second Sm3+ site, Sm3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.40 Å) and four longer (2.71 Å) Sm–O bond lengths. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four equivalent SmO7 pentagonal bipyramids, and edges with four equivalent SmO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 31°. There are two shorter (1.99 Å) and four longer (2.02 Å) Nb–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Sm3+ atoms to form a mixture of edge and corner-sharing OSm4 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Sm3+ and one Nb5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Sm3+ and two equivalent Nb5+ atoms.
DOI: 10.17188/1290265
title: Materials Data on Lu(HO)3 by Materials Project

description: Lu(OH)3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Lu3+ is bonded in a 9-coordinate geometry to nine equivalent O2- atoms. There are six shorter (2.36 Å) and three longer (2.43 Å) Lu–O bond lengths. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. O2- is bonded in a single-bond geometry to three equivalent Lu3+ and one H1+ atom.
DOI: 10.17188/1290266
title: Materials Data on Hf2N2O by Materials Project

description: Hf2ON2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded to five N3- and two equivalent O2- atoms to form a mixture of distorted edge and corner-sharing HfN5O2 pentagonal bipyramids. There are a spread of Hf–N bond distances ranging from 2.16–2.24 Å. There are one shorter (2.24 Å) and one longer (2.30 Å) Hf–O bond lengths. In the second Hf4+ site, Hf4+ is bonded in a 7-coordinate geometry to five N3- and two equivalent O2- atoms. There are a spread of Hf–N bond distances ranging from 2.23–2.31 Å. Both Hf–O bond lengths are 2.25 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to five Hf4+ atoms to form distorted edge-sharing NHf5 square pyramids. In the second N3- site, N3- is bonded in a 5-coordinate geometry to five Hf4+ atoms. O2- is bonded in a 4-coordinate geometry to four Hf4+ atoms.