cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1313187
title: Materials Data on HfTlCuS3 by Materials Project

description: HfCuTlS3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Hf4+ is bonded to six S2- atoms to form HfS6 octahedra that share corners with two equivalent HfS6 octahedra, edges with two equivalent HfS6 octahedra, and edges with four equivalent CuS4 tetrahedra. The corner-sharing octahedral tilt angles are 39°. There are four shorter (2.58 Å) and two longer (2.59 Å) Hf–S bond lengths. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with two equivalent CuS4 tetrahedra and edges with four equivalent HfS6 octahedra. There are two shorter (2.29 Å) and two longer (2.34 Å) Cu–S bond lengths. Tl1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tl–S bond distances ranging from 3.23–3.42 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Hf4+, one Cu1+, and three equivalent Tl1+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Hf4+, two equivalent Cu1+, and two equivalent Tl1+ atoms.
DOI: 10.17188/1313188
title: Materials Data on HfTlCuSe3 by Materials Project

description: HfCuTlSe3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Hf4+ is bonded to six Se2- atoms to form HfSe6 octahedra that share corners with two equivalent HfSe6 octahedra, edges with two equivalent HfSe6 octahedra, and edges with four equivalent CuSe4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. There are four shorter (2.71 Å) and two longer (2.72 Å) Hf–Se bond lengths. Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with two equivalent CuSe4 tetrahedra and edges with four equivalent HfSe6 octahedra. There are two shorter (2.43 Å) and two longer (2.45 Å) Cu–Se bond lengths. Tl1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are six shorter (3.37 Å) and two longer (3.58 Å) Tl–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to two equivalent Hf4+, one Cu1+, and three equivalent Tl1+ atoms. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to two equivalent Hf4+, two equivalent Cu1+, and two equivalent Tl1+ atoms.
DOI: 10.17188/1313189
title: Materials Data on V4SiSb2 by Materials Project

description: V4SiSb2 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. V+2.50+ is bonded to two equivalent Si4- and four equivalent Sb3- atoms to form a mixture of distorted corner, edge, and face-sharing VSi2Sb4 octahedra. The corner-sharing octahedra tilt angles range from 21–69°. Both V–Si bond lengths are 2.49 Å. There are a spread of V–Sb bond distances ranging from 2.69–2.85 Å. Si4- is bonded in a 10-coordinate geometry to eight equivalent V+2.50+ and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.35 Å. Sb3- is bonded in a 8-coordinate geometry to eight equivalent V+2.50+ atoms.
DOI: 10.17188/1313190
title: Materials Data on SmTe3 by Materials Project

description: SmTe3 crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two SmTe3 sheets oriented in the (0, 1, 0) direction. Sm3+ is bonded in a 9-coordinate geometry to nine Te1- atoms. There are a spread of Sm–Te bond distances ranging from 3.24–3.36 Å. There are two inequivalent Te1- sites. In the first Te1- site, Te1- is bonded in a 5-coordinate geometry to five equivalent Sm3+ atoms. In the second Te1- site, Te1- is bonded in a 6-coordinate geometry to two equivalent Sm3+ and four equivalent Te1- atoms. All Te–Te bond lengths are 3.09 Å.
DOI: 10.17188/1313191
title: Materials Data on Cd by Materials Project

description: Cd is Magnesium structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Cd is bonded to twelve equivalent Cd atoms to form a mixture of corner, edge, and face-sharing CdCd12 cuboctahedra. There are six shorter (3.01 Å) and six longer (3.44 Å) Cd–Cd bond lengths.
DOI: 10.17188/1313192
title: Materials Data on GdN by Materials Project

description: GdN is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Gd3+ is bonded to six equivalent N3- atoms to form a mixture of edge and corner-sharing GdN6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Gd–N bond lengths are 2.49 Å. N3- is bonded to six equivalent Gd3+ atoms to form a mixture of edge and corner-sharing NGd6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1313193
title: Materials Data on CeAlSi2 by Materials Project

description: CeAlSi2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Ce is bonded in a 12-coordinate geometry to nine Si atoms. There are a spread of Ce–Si bond distances ranging from 3.04–3.11 Å. Al is bonded to four equivalent Si atoms to form a mixture of edge and corner-sharing AlSi4 tetrahedra. There are three shorter (2.49 Å) and one longer (2.56 Å) Al–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to six equivalent Ce and three equivalent Si atoms. All Si–Si bond lengths are 2.39 Å. In the second Si site, Si is bonded to three equivalent Ce and four equivalent Al atoms to form distorted edge-sharing SiCe3Al4 pentagonal bipyramids.
DOI: 10.17188/1313194
title: Materials Data on K3SeO4F by Materials Project

description: K3SeO4F crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 10-coordinate geometry to eight equivalent O2- and two equivalent F1- atoms. All K–O bond lengths are 3.11 Å. Both K–F bond lengths are 2.91 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to six equivalent O2- and two equivalent F1- atoms. There are two shorter (2.72 Å) and four longer (3.09 Å) K–O bond lengths. Both K–F bond lengths are 2.72 Å. Se6+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Se–O bond lengths are 1.68 Å. O2- is bonded in a 1-coordinate geometry to five K1+ and one Se6+ atom. F1- is bonded to six K1+ atoms to form corner-sharing FK6 octahedra. The corner-sharing octahedra tilt angles range from 0–27°.
DOI: 10.17188/1313195
title: Materials Data on Li2La2Ti3O10 by Materials Project

description: Li2La2Ti3O10 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Li–O bond lengths are 2.05 Å. La3+ is bonded to twelve O2- atoms to form distorted LaO12 cuboctahedra that share corners with eight equivalent LaO12 cuboctahedra, faces with five equivalent LaO12 cuboctahedra, and faces with four equivalent TiO6 octahedra. There are a spread of La–O bond distances ranging from 2.54–2.91 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.79–2.28 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent TiO6 octahedra and faces with eight equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ti–O bond lengths are 1.94 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent La3+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four equivalent Li1+ and one Ti4+ atom. In the third O2- site, O2- is bonded in a linear geometry to four equivalent La3+ and two equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent La3+ and two Ti4+ atoms.
DOI: 10.17188/1313196
title: Materials Data on Nb3SnS6 by Materials Project

description: Nb3SnS6 is Ilmenite-like structured and crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Nb+3.33+ sites. In the first Nb+3.33+ site, Nb+3.33+ is bonded to six equivalent S2- atoms to form distorted edge-sharing NbS6 pentagonal pyramids. All Nb–S bond lengths are 2.51 Å. In the second Nb+3.33+ site, Nb+3.33+ is bonded to six equivalent S2- atoms to form distorted edge-sharing NbS6 pentagonal pyramids. All Nb–S bond lengths are 2.49 Å. Sn2+ is bonded in a 6-coordinate geometry to six equivalent S2- atoms. All Sn–S bond lengths are 2.87 Å. S2- is bonded to three Nb+3.33+ and one Sn2+ atom to form a mixture of distorted edge, face, and corner-sharing SNb3Sn trigonal pyramids.
DOI: 10.17188/1313197
title: Materials Data on Ni5As2 by Materials Project

description: Ni5As2 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. there are six inequivalent Ni+1.20+ sites. In the first Ni+1.20+ site, Ni+1.20+ is bonded to four As3- atoms to form NiAs4 tetrahedra that share corners with three equivalent NiAs5 square pyramids, corners with twelve NiAs4 tetrahedra, edges with three equivalent NiAs5 square pyramids, and edges with three equivalent NiAs4 tetrahedra. There are three shorter (2.43 Å) and one longer (2.45 Å) Ni–As bond lengths. In the second Ni+1.20+ site, Ni+1.20+ is bonded to four As3- atoms to form NiAs4 tetrahedra that share corners with six equivalent NiAs5 square pyramids, corners with twelve NiAs4 tetrahedra, edges with three equivalent NiAs5 square pyramids, and edges with three equivalent NiAs4 tetrahedra. There are three shorter (2.45 Å) and one longer (2.52 Å) Ni–As bond lengths. In the third Ni+1.20+ site, Ni+1.20+ is bonded in a trigonal non-coplanar geometry to three As3- atoms. All Ni–As bond lengths are 2.38 Å. In the fourth Ni+1.20+ site, Ni+1.20+ is bonded to four As3- atoms to form distorted NiAs4 tetrahedra that share corners with seven equivalent NiAs5 square pyramids, corners with twelve NiAs4 tetrahedra, an edgeedge with one NiAs5 square pyramid, and edges with five NiAs4 tetrahedra. There are a spread of Ni–As bond distances ranging from 2.35–2.60 Å. In the fifth Ni+1.20+ site, Ni+1.20+ is bonded to four As3- atoms to form NiAs4 tetrahedra that share corners with two equivalent NiAs5 square pyramids, corners with fourteen NiAs4 tetrahedra, edges with two equivalent NiAs5 square pyramids, edges with four NiAs4 tetrahedra, and a faceface with one NiAs5 square pyramid. There are a spread of Ni–As bond distances ranging from 2.31–2.44 Å. In the sixth Ni+1.20+ site, Ni+1.20+ is bonded to five As3- atoms to form distorted NiAs5 square pyramids that share corners with two equivalent NiAs5 square pyramids, corners with fourteen NiAs4 tetrahedra, edges with four equivalent NiAs5 square pyramids, edges with six NiAs4 tetrahedra, and a faceface with one NiAs4 tetrahedra. There are a spread of Ni–As bond distances ranging from 2.31–2.74 Å. There are three inequivalent As3- sites. In the first As3- site, As3- is bonded in a 10-coordinate geometry to ten Ni+1.20+ atoms. In the second As3- site, As3- is bonded in a 10-coordinate geometry to ten Ni+1.20+ atoms. In the third As3- site, As3- is bonded in a 10-coordinate geometry to ten Ni+1.20+ atoms.
DOI: 10.17188/1313198
title: Materials Data on C3N4 by Materials Project

description: C3N4 crystallizes in the trigonal P31c space group. The structure is three-dimensional. there are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded to four N3- atoms to form corner-sharing CN4 tetrahedra. There are a spread of C–N bond distances ranging from 1.44–1.49 Å. In the second C4+ site, C4+ is bonded to four N3- atoms to form corner-sharing CN4 tetrahedra. All C–N bond lengths are 1.46 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to three equivalent C4+ atoms. In the second N3- site, N3- is bonded in a trigonal non-coplanar geometry to three equivalent C4+ atoms. In the third N3- site, N3- is bonded in a trigonal planar geometry to three C4+ atoms. In the fourth N3- site, N3- is bonded in a trigonal planar geometry to three C4+ atoms.
DOI: 10.17188/1313199
title: Materials Data on Li(BH)5 by Materials Project

description: Li(BH)5 crystallizes in the hexagonal P6_422 space group. The structure is one-dimensional and consists of three Li(BH)5 ribbons oriented in the (0, 1, 0) direction. Li is bonded in a 6-coordinate geometry to six H atoms. There are a spread of Li–H bond distances ranging from 2.05–2.25 Å. There are three inequivalent B sites. In the first B site, B is bonded in a distorted single-bond geometry to one H atom. The B–H bond length is 1.21 Å. In the second B site, B is bonded in a distorted single-bond geometry to one H atom. The B–H bond length is 1.21 Å. In the third B site, B is bonded in a distorted single-bond geometry to one H atom. The B–H bond length is 1.20 Å. There are three inequivalent H sites. In the first H site, H is bonded in a distorted T-shaped geometry to two equivalent Li and one B atom. In the second H site, H is bonded in a water-like geometry to one Li and one B atom. In the third H site, H is bonded in a water-like geometry to one Li and one B atom.
DOI: 10.17188/1313201
title: Materials Data on Ca2TiSiO6 by Materials Project

description: Ca2TiSiO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ca2+ is bonded to twelve equivalent O2- atoms to form CaO12 cuboctahedra that share corners with twelve equivalent CaO12 cuboctahedra, faces with six equivalent CaO12 cuboctahedra, faces with four equivalent TiO6 octahedra, and faces with four equivalent SiO6 octahedra. All Ca–O bond lengths are 2.65 Å. Ti4+ is bonded to six equivalent O2- atoms to form TiO6 octahedra that share corners with six equivalent SiO6 octahedra and faces with eight equivalent CaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ti–O bond lengths are 1.95 Å. Si4+ is bonded to six equivalent O2- atoms to form SiO6 octahedra that share corners with six equivalent TiO6 octahedra and faces with eight equivalent CaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Si–O bond lengths are 1.79 Å. O2- is bonded in a distorted linear geometry to four equivalent Ca2+, one Ti4+, and one Si4+ atom.
DOI: 10.17188/1313202
title: Materials Data on Ba6Ni25S27 by Materials Project

description: Ba6Ni25S27 crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Ba–S bond distances ranging from 3.07–3.29 Å. There are two inequivalent Ni+1.68+ sites. In the first Ni+1.68+ site, Ni+1.68+ is bonded to four S2- atoms to form NiS4 tetrahedra that share a cornercorner with one NiS6 octahedra, corners with five equivalent NiS4 tetrahedra, and edges with three equivalent NiS4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. There are three shorter (2.21 Å) and one longer (2.25 Å) Ni–S bond lengths. In the second Ni+1.68+ site, Ni+1.68+ is bonded to six equivalent S2- atoms to form corner-sharing NiS6 octahedra. All Ni–S bond lengths are 2.40 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Ba2+ and three equivalent Ni+1.68+ atoms to form distorted SBa3Ni3 octahedra that share corners with three equivalent SBa3Ni3 octahedra, edges with three equivalent SBa3Ni3 octahedra, and a faceface with one SBa6 octahedra. The corner-sharing octahedral tilt angles are 29°. In the second S2- site, S2- is bonded in a 5-coordinate geometry to five Ni+1.68+ atoms. In the third S2- site, S2- is bonded to six equivalent Ba2+ atoms to form face-sharing SBa6 octahedra. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Ba2+ and four equivalent Ni+1.68+ atoms.
DOI: 10.17188/1313203
title: Materials Data on La(CuO2)2 by Materials Project

description: La(CuO2)2 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.52 Å) and four longer (2.53 Å) La–O bond lengths. Cu+2.50+ is bonded in a square co-planar geometry to four equivalent O2- atoms. There is two shorter (1.91 Å) and two longer (1.93 Å) Cu–O bond length. O2- is bonded to two equivalent La3+ and two equivalent Cu+2.50+ atoms to form a mixture of distorted edge and corner-sharing OLa2Cu2 tetrahedra.
DOI: 10.17188/1313204
title: Materials Data on Sm(CuO2)2 by Materials Project

description: Sm(CuO2)2 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Sm3+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.44 Å) and four longer (2.45 Å) Sm–O bond lengths. Cu+2.50+ is bonded in a square co-planar geometry to four equivalent O2- atoms. There is two shorter (1.90 Å) and two longer (1.92 Å) Cu–O bond length. O2- is bonded to two equivalent Sm3+ and two equivalent Cu+2.50+ atoms to form a mixture of distorted corner and edge-sharing OSm2Cu2 tetrahedra.
DOI: 10.17188/1313205
title: Materials Data on Eu(CuO2)2 by Materials Project

description: Eu(CuO2)2 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Eu3+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. All Eu–O bond lengths are 2.49 Å. Cu+2.50+ is bonded in a square co-planar geometry to four equivalent O2- atoms. There is two shorter (1.88 Å) and two longer (1.90 Å) Cu–O bond length. O2- is bonded to two equivalent Eu3+ and two equivalent Cu+2.50+ atoms to form a mixture of distorted corner and edge-sharing OEu2Cu2 tetrahedra.
DOI: 10.17188/1313206
title: Materials Data on AuF3 by Materials Project

description: AuF3 crystallizes in the hexagonal P6_122 space group. The structure is one-dimensional and consists of one AuF3 ribbon oriented in the (0, 0, 1) direction. Au3+ is bonded in a distorted square co-planar geometry to four F1- atoms. There is two shorter (1.93 Å) and two longer (2.05 Å) Au–F bond length. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 120 degrees geometry to two equivalent Au3+ atoms. In the second F1- site, F1- is bonded in a single-bond geometry to one Au3+ atom.
DOI: 10.17188/1313207
title: Materials Data on Dy(CuO2)2 by Materials Project

description: Dy(CuO2)2 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Dy3+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.39 Å) and four longer (2.40 Å) Dy–O bond lengths. Cu+2.50+ is bonded in a square co-planar geometry to four equivalent O2- atoms. There is two shorter (1.90 Å) and two longer (1.92 Å) Cu–O bond length. O2- is bonded to two equivalent Dy3+ and two equivalent Cu+2.50+ atoms to form a mixture of distorted edge and corner-sharing ODy2Cu2 tetrahedra.
DOI: 10.17188/1313208
title: Materials Data on Ho(CuO2)2 by Materials Project

description: Ho(CuO2)2 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Ho3+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.37 Å) and four longer (2.38 Å) Ho–O bond lengths. Cu+2.50+ is bonded in a square co-planar geometry to four equivalent O2- atoms. There is two shorter (1.90 Å) and two longer (1.92 Å) Cu–O bond length. O2- is bonded to two equivalent Ho3+ and two equivalent Cu+2.50+ atoms to form a mixture of distorted corner and edge-sharing OHo2Cu2 tetrahedra.
DOI: 10.17188/1313209
title: Materials Data on Sr2GaCuSO3 by Materials Project

description: Sr2CuGaO3S crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to four equivalent S2- and four equivalent O2- atoms. All Sr–S bond lengths are 3.13 Å. All Sr–O bond lengths are 2.55 Å. In the second 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 2.47–2.79 Å. Cu1+ is bonded to four equivalent S2- atoms to form a mixture of edge and corner-sharing CuS4 tetrahedra. All Cu–S bond lengths are 2.41 Å. Ga3+ is bonded to five O2- atoms to form corner-sharing GaO5 square pyramids. There is one shorter (1.90 Å) and four longer (1.99 Å) Ga–O bond length. S2- is bonded in a 8-coordinate geometry to four equivalent Sr2+ and four equivalent Cu1+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to five equivalent Sr2+ and one Ga3+ atom to form a mixture of distorted edge and corner-sharing OSr5Ga octahedra. The corner-sharing octahedral tilt angles are 12°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two equivalent Ga3+ atoms.
DOI: 10.17188/1313210
title: Materials Data on NaYP2O7 by Materials Project

description: NaYP2O7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.69 Å. Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Y–O bond distances ranging from 2.20–2.32 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 YO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–54°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent YO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 26–49°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Y3+, and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Y3+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Y3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Y3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Y3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Y3+ and one P5+ atom.