cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1291679
title: Materials Data on Li3Bi(PO4)2 by Materials Project

description: Li3Bi(PO4)2 is Esseneite-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with three equivalent LiO6 octahedra, corners with three equivalent BiO6 octahedra, corners with two equivalent PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 69–80°. There are a spread of Li–O bond distances ranging from 2.01–2.12 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO4 tetrahedra, corners with six PO4 tetrahedra, and edges with two equivalent BiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.15–2.22 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with three equivalent LiO6 octahedra, corners with three equivalent BiO6 octahedra, corners with two equivalent PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 70–81°. There are a spread of Li–O bond distances ranging from 2.05–2.09 Å. Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six LiO4 tetrahedra, corners with six PO4 tetrahedra, and edges with two equivalent LiO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.37–2.41 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 LiO6 octahedra, corners with three equivalent BiO6 octahedra, corners with two equivalent LiO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–62°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent LiO6 octahedra, corners with three equivalent BiO6 octahedra, corners with two equivalent LiO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–64°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Bi3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Bi3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Bi3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Bi3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one P5+ atom.
DOI: 10.17188/1291680
title: Materials Data on Yb(BO2)3 by Materials Project

description: Yb(BO2)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Yb3+ is bonded in a 2-coordinate geometry to ten O2- atoms. There are a spread of Yb–O bond distances ranging from 2.34–2.85 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.45 Å) and two longer (1.48 Å) B–O bond length. 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 1.33–1.41 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Yb3+ and two B3+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Yb3+ and two B3+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Yb3+ and one B3+ atom.
DOI: 10.17188/1291682
title: Materials Data on LiCu2PO4 by Materials Project

description: LiCu2PO4 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent PO4 tetrahedra and corners with eight equivalent CuO4 tetrahedra. There is three shorter (1.99 Å) and one longer (2.00 Å) Li–O bond length. Cu1+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra, corners with four equivalent CuO4 tetrahedra, and corners with four equivalent PO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 2.05–2.18 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra and corners with eight equivalent CuO4 tetrahedra. There is two shorter (1.56 Å) and two longer (1.57 Å) P–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Cu1+, and one P5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Cu1+, and one P5+ atom. In the third O2- site, O2- is bonded to one Li1+, two equivalent Cu1+, and one P5+ atom to form distorted corner-sharing OLiCu2P tetrahedra.
DOI: 10.17188/1291683
title: Materials Data on Sb2H4AuF16 by Materials Project

description: AuSb2H4F16 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one AuSb2H4F16 sheet oriented in the (0, 1, 0) direction. Au2+ is bonded in a distorted square co-planar geometry to six F1- atoms. There are a spread of Au–F bond distances ranging from 2.15–2.80 Å. Sb5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Sb–F bond distances ranging from 1.89–2.02 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two F1- atoms. There is one shorter (1.03 Å) and one longer (1.35 Å) H–F bond length. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to two F1- atoms. There is one shorter (0.98 Å) and one longer (1.56 Å) H–F bond length. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 120 degrees geometry to two H1+ atoms. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Au2+ and one H1+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one Sb5+ and one H1+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to one Au2+ and one Sb5+ atom. In the sixth F1- site, F1- is bonded in a bent 120 degrees geometry to one Au2+ and one Sb5+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom.
DOI: 10.17188/1291687
title: Materials Data on LiTeHO4 by Materials Project

description: LiHTeO4 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with six equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–60°. There are a spread of Li–O bond distances ranging from 1.92–2.21 Å. H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.06 Å) and one longer (1.46 Å) H–O bond length. Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six equivalent LiO4 tetrahedra and edges with two equivalent TeO6 octahedra. There are a spread of Te–O bond distances ranging from 1.86–2.03 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one H1+, and one Te6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one H1+, and one Te6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Te6+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Te6+ atoms.
DOI: 10.17188/1291688
title: Materials Data on Li8TeO6 by Materials Project

description: Li8TeO6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent TeO6 octahedra, corners with four equivalent LiO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one TeO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–58°. There are a spread of Li–O bond distances ranging from 1.92–2.04 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent TeO6 octahedra, corners with four equivalent LiO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one TeO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–59°. There are a spread of Li–O bond distances ranging from 1.91–2.06 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent TeO6 octahedra, corners with four equivalent LiO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one TeO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–59°. There are a spread of Li–O bond distances ranging from 1.92–2.04 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with twelve LiO4 tetrahedra, edges with three equivalent LiO6 octahedra, edges with three equivalent TeO6 octahedra, and edges with six LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.14–2.57 Å. Te4+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with twelve LiO4 tetrahedra, edges with six equivalent LiO6 octahedra, and edges with six LiO4 tetrahedra. There are two shorter (2.22 Å) and four longer (2.23 Å) Te–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 7-coordinate geometry to six Li1+ and one Te4+ atom. In the second O2- site, O2- is bonded in a 7-coordinate geometry to six Li1+ and one Te4+ atom. In the third O2- site, O2- is bonded in a 7-coordinate geometry to six Li1+ and one Te4+ atom.
DOI: 10.17188/1291689
title: Materials Data on GaH7(NF2)2 by Materials Project

description: GaNH3F4NH4 crystallizes in the monoclinic C2/m space group. The structure is one-dimensional and consists of four ammonium molecules and two GaNH3F4 ribbons oriented in the (0, 0, 1) direction. In each GaNH3F4 ribbon, there are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to two equivalent N3- and four F1- atoms to form corner-sharing GaN2F4 octahedra. The corner-sharing octahedral tilt angles are 38°. Both Ga–N bond lengths are 2.05 Å. There is two shorter (1.89 Å) and two longer (2.04 Å) Ga–F bond length. In the second Ga3+ site, Ga3+ is bonded to six F1- atoms to form corner-sharing GaF6 octahedra. The corner-sharing octahedral tilt angles are 38°. There is four shorter (1.93 Å) and two longer (1.97 Å) Ga–F bond length. N3- is bonded in a distorted trigonal non-coplanar geometry to one Ga3+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Ga3+ atom. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two Ga3+ atoms. In the third F1- site, F1- is bonded in a single-bond geometry to one Ga3+ atom.
DOI: 10.17188/1291690
title: Materials Data on Yb2TiO5 by Materials Project

description: Yb2TiO5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Yb3+ is bonded to six O2- atoms to form distorted YbO6 pentagonal pyramids that share a cornercorner with one TiO6 octahedra, corners with three equivalent YbO6 pentagonal pyramids, edges with three equivalent TiO6 octahedra, and edges with three equivalent YbO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 15°. There are a spread of Yb–O bond distances ranging from 2.22–2.36 Å. Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with two equivalent YbO6 pentagonal pyramids, and edges with six equivalent YbO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 24°. There are a spread of Ti–O bond distances ranging from 1.91–2.08 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Yb3+ and one Ti4+ atom. In the second O2- site, O2- is bonded to three equivalent Yb3+ and one Ti4+ atom to form a mixture of distorted corner and edge-sharing OYb3Ti tetrahedra. In the third O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Yb3+ and two equivalent Ti4+ atoms.
DOI: 10.17188/1291691
title: Materials Data on TiHgO3 by Materials Project

description: HgTiO3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Ti4+ is bonded to six equivalent O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 26°. All Ti–O bond lengths are 2.00 Å. Hg2+ is bonded in a distorted trigonal planar geometry to three equivalent O2- atoms. All Hg–O bond lengths are 2.28 Å. O2- is bonded in a 3-coordinate geometry to two equivalent Ti4+ and one Hg2+ atom.
DOI: 10.17188/1291692
title: Materials Data on LiNbO3 by Materials Project

description: LiNbO3 is Ilmenite-like structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.04–2.09 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four NbO6 octahedra and edges with four NbO6 octahedra. The corner-sharing octahedra tilt angles range from 20–27°. There are a spread of Li–O bond distances ranging from 2.07–2.26 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with two equivalent LiO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with three equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 21–26°. There are a spread of Nb–O bond distances ranging from 1.91–2.13 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with two equivalent LiO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with three equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 20–27°. There are a spread of Nb–O bond distances ranging from 1.91–2.13 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+ and two Nb5+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+ and two Nb5+ atoms. In the third O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the fourth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the fifth O2- site, O2- is bonded to two Li1+ and two Nb5+ atoms to form a mixture of distorted edge and corner-sharing OLi2Nb2 tetrahedra. In the sixth O2- site, O2- is bonded to two Li1+ and two Nb5+ atoms to form a mixture of distorted edge and corner-sharing OLi2Nb2 tetrahedra.
DOI: 10.17188/1291693
title: Materials Data on Ca2Ga2Si(HO4)2 by Materials Project

description: Ca2Ga2Si(HO4)2 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with two SiO4 tetrahedra, corners with four equivalent GaO4 tetrahedra, and edges with three equivalent CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.30–2.52 Å. Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with four equivalent CaO6 octahedra, corners with two equivalent GaO4 tetrahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 63–69°. There are a spread of Ga–O bond distances ranging from 1.84–1.89 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four equivalent O2- atoms to form SiO4 tetrahedra that share corners with four equivalent CaO6 octahedra and corners with four equivalent GaO4 tetrahedra. The corner-sharing octahedral tilt angles are 59°. All Si–O bond lengths are 1.65 Å. In the second Si4+ site, Si4+ is bonded to four equivalent O2- atoms to form SiO4 tetrahedra that share corners with four equivalent CaO6 octahedra and corners with four equivalent GaO4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. All Si–O bond lengths are 1.65 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Ga3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Ca2+ and two equivalent Ga3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Ga3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ca2+ and one H1+ atom.
DOI: 10.17188/1291695
title: Materials Data on KAl11O17 by Materials Project

description: KAl11O17 is beta indium sulfide-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.63–3.27 Å. There are seven inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.83–2.06 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with six AlO6 octahedra. There is three shorter (1.91 Å) and three longer (1.92 Å) Al–O bond length. In the third Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with six equivalent AlO6 octahedra and a cornercorner with one AlO4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. There is one shorter (1.71 Å) and three longer (1.80 Å) Al–O bond length. In the fourth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–58°. There is three shorter (1.82 Å) and one longer (1.83 Å) Al–O bond length. In the fifth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with six equivalent AlO6 octahedra and a cornercorner with one AlO4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. There is one shorter (1.72 Å) and three longer (1.79 Å) Al–O bond length. In the sixth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–59°. There is three shorter (1.82 Å) and one longer (1.84 Å) Al–O bond length. In the seventh Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.83–2.05 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to three equivalent Al3+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+ and three Al3+ atoms. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to three Al3+ atoms. In the seventh O2- site, O2- is bonded in a linear geometry to three equivalent K1+ and two Al3+ atoms. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the ninth O2- site, O2- is bonded in a distorted tetrahedral geometry to one K1+ and three equivalent Al3+ atoms.
DOI: 10.17188/1291696
title: Materials Data on Bi3O4F by Materials Project

description: Bi3O4F crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Bi3O4F sheet oriented in the (0, 0, 1) direction. there are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to three O2- and two equivalent F1- atoms to form edge-sharing BiO3F2 square pyramids. There are one shorter (2.14 Å) and two longer (2.23 Å) Bi–O bond lengths. Both Bi–F bond lengths are 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 2.19–2.70 Å. In the third Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- and two equivalent F1- atoms. There are a spread of Bi–O bond distances ranging from 2.19–2.57 Å. Both Bi–F bond lengths are 3.03 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Bi3+ atoms. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Bi3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three Bi3+ atoms. In the fourth O2- site, O2- is bonded to five Bi3+ atoms to form distorted edge-sharing OBi5 square pyramids. F1- is bonded in a distorted L-shaped geometry to four Bi3+ atoms.
DOI: 10.17188/1291697
title: Materials Data on NbOF3 by Materials Project

description: NbOF3 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Nb5+ is bonded to two equivalent O2- and four F1- atoms to form distorted corner-sharing NbO2F4 octahedra. The corner-sharing octahedra tilt angles range from 15–28°. There is one shorter (1.83 Å) and one longer (2.06 Å) Nb–O bond length. There are a spread of Nb–F bond distances ranging from 1.89–2.29 Å. O2- is bonded in a bent 150 degrees geometry to two equivalent Nb5+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted linear geometry to two equivalent Nb5+ atoms. In the second F1- site, F1- is bonded in a single-bond geometry to one Nb5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Nb5+ atom.