cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1272039
title: Materials Data on ZrF4 by Materials Project

description: ZrF4 crystallizes in the tetragonal P4_2/m space group. The structure is three-dimensional. Zr4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Zr–F bond distances ranging from 2.06–2.24 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 120 degrees geometry to two equivalent Zr4+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Zr4+ atoms. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Zr4+ atoms. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Zr4+ atoms. In the fifth F1- site, F1- is bonded in a bent 120 degrees geometry to two equivalent Zr4+ atoms. In the sixth F1- site, F1- is bonded in a linear geometry to two equivalent Zr4+ atoms.
DOI: 10.17188/1272041
title: Materials Data on K2Hg3C8(NO)8 by Materials Project

description: K2Hg3C8(NO)8 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to one N3- and eight O2- atoms. The K–N bond length is 3.30 Å. There are a spread of K–O bond distances ranging from 2.79–3.45 Å. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 2-coordinate geometry to four N3- atoms. There are a spread of Hg–N bond distances ranging from 2.09–2.69 Å. In the second Hg2+ site, Hg2+ is bonded in a distorted linear geometry to two equivalent N3- atoms. Both Hg–N bond lengths are 2.05 Å. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to one N3- and one O2- atom. The C–N bond length is 1.21 Å. The C–O bond length is 1.20 Å. In the second C4+ site, C4+ is bonded in a linear geometry to one N3- and one O2- atom. The C–N bond length is 1.21 Å. The C–O bond length is 1.21 Å. In the third C4+ site, C4+ is bonded in a linear geometry to one N3- and one O2- atom. The C–N bond length is 1.21 Å. The C–O bond length is 1.20 Å. In the fourth C4+ site, C4+ is bonded in a linear geometry to one N3- and one O2- atom. The C–N bond length is 1.21 Å. The C–O bond length is 1.20 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted bent 120 degrees geometry to one Hg2+ and one C4+ atom. In the second N3- site, N3- is bonded in a distorted bent 120 degrees geometry to one K1+, one Hg2+, and one C4+ atom. In the third N3- site, N3- is bonded in a 2-coordinate geometry to one Hg2+ and one C4+ atom. In the fourth N3- site, N3- is bonded in a distorted single-bond geometry to two equivalent Hg2+ and one C4+ atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent K1+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one C4+ atom.
DOI: 10.17188/1272042
title: Materials Data on FeBiO3 (SG:221) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1272043
title: Materials Data on LiYb(PO3)4 by Materials Project

description: LiYbP4O12 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. All Li–O bond lengths are 2.01 Å. Yb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Yb–O bond distances ranging from 2.34–2.61 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Yb3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Yb3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Yb3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Yb3+ and one P5+ atom.
DOI: 10.17188/1272044
title: Materials Data on TcSO6F by Materials Project

description: TcSO6F crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one TcSO6F sheet oriented in the (1, 0, 0) direction. Tc7+ is bonded in a 3-coordinate geometry to six O2- atoms. There are a spread of Tc–O bond distances ranging from 1.70–2.34 Å. S6+ is bonded in a tetrahedral geometry to three O2- and one F1- atom. All S–O bond lengths are 1.46 Å. The S–F bond length is 1.57 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Tc7+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Tc7+ and one S6+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Tc7+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Tc7+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Tc7+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Tc7+ and one S6+ atom. F1- is bonded in a single-bond geometry to one S6+ atom.
DOI: 10.17188/1272045
title: Materials Data on SrTeO3 (SG:5) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1272047
title: Materials Data on SO3 by Materials Project

description: SO3 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two SO3 ribbons oriented in the (0, 1, 0) direction. S6+ is bonded to four O2- atoms to form corner-sharing SO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.42–1.66 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent S6+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S6+ atom.
DOI: 10.17188/1272048
title: Materials Data on Li3BS3 by Materials Project

description: Li3BS3 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 to four S2- atoms to form a mixture of edge and corner-sharing LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.46–2.52 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form corner-sharing LiS4 tetrahedra. There are three shorter (2.49 Å) and one longer (2.50 Å) Li–S bond lengths. B3+ is bonded in a trigonal planar geometry to three S2- atoms. All B–S bond lengths are 1.83 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to four Li1+ and one B3+ atom to form a mixture of distorted edge and corner-sharing SLi4B trigonal bipyramids. In the second S2- site, S2- is bonded to four Li1+ and one B3+ atom to form a mixture of distorted edge and corner-sharing SLi4B trigonal bipyramids.
DOI: 10.17188/1272049
title: Materials Data on NaZr2AgF11 by Materials Project

description: NaZr2AgF11 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are four shorter (2.34 Å) and two longer (2.79 Å) Na–F bond lengths. Zr4+ is bonded in a 2-coordinate geometry to six F1- atoms. There are a spread of Zr–F bond distances ranging from 1.67–2.61 Å. Ag2+ is bonded in a distorted linear geometry to four F1- atoms. There are two shorter (1.78 Å) and two longer (2.51 Å) Ag–F bond lengths. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted linear geometry to one Na1+ and one Zr4+ atom. In the second F1- site, F1- is bonded in a distorted water-like geometry to one Na1+ and one Zr4+ atom. In the third F1- site, F1- is bonded in a 1-coordinate geometry to one Na1+, one Zr4+, and one Ag2+ atom. In the fourth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Zr4+ and one Ag2+ atom. In the fifth F1- site, F1- is bonded in a 1-coordinate geometry to one Zr4+ atom. In the sixth F1- site, F1- is bonded in a distorted linear geometry to two equivalent Zr4+ atoms.
DOI: 10.17188/1272050
title: Materials Data on SnH8(CO)4 by Materials Project

description: SnH8(CO)4 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two SnH8(CO)4 sheets oriented in the (0, 0, 1) direction. Sn2+ is bonded in an octahedral geometry to two C+0.50- and four O2- atoms. There are one shorter (2.13 Å) and one longer (2.14 Å) Sn–C bond lengths. There are two shorter (2.30 Å) and two longer (2.32 Å) Sn–O bond lengths. There are three inequivalent C+0.50- sites. In the first C+0.50- site, C+0.50- is bonded in a distorted trigonal non-coplanar geometry to one Sn2+ and three H1+ atoms. All C–H bond lengths are 1.09 Å. In the second C+0.50- site, C+0.50- is bonded in a distorted trigonal non-coplanar geometry to one Sn2+ and three H1+ atoms. All C–H bond lengths are 1.09 Å. In the third C+0.50- site, C+0.50- is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. Both C–O bond lengths are 1.27 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+0.50- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+0.50- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+0.50- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.50- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.50- atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn2+ and one C+0.50- atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Sn2+ and one C+0.50- atom.
DOI: 10.17188/1272051
title: Materials Data on RbGaS2 by Materials Project

description: RbGaS2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Rb–S bond distances ranging from 3.39–3.80 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Rb–S bond distances ranging from 3.39–3.80 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four S2- atoms to form corner-sharing GaS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.29–2.34 Å. In the second Ga3+ site, Ga3+ is bonded to four S2- atoms to form corner-sharing GaS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.29–2.34 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted water-like geometry to four Rb1+ and two equivalent Ga3+ atoms. In the second S2- site, S2- is bonded in a 2-coordinate geometry to four Rb1+ and two Ga3+ atoms. In the third S2- site, S2- is bonded in a 2-coordinate geometry to four Rb1+ and two Ga3+ atoms. In the fourth S2- site, S2- is bonded in a distorted water-like geometry to four Rb1+ and two Ga3+ atoms. In the fifth S2- site, S2- is bonded in a distorted water-like geometry to four Rb1+ and two equivalent Ga3+ atoms.
DOI: 10.5287/bodleian:vqjvnbw29
title: Plant species lists from annual plant surveys in field margins at Ditchley Park, Oxfordshire, UK, 2015 – 2017
DOI: 10.17188/1272057
title: Materials Data on CaCO3 by Materials Project

description: CaCO3 is Calcite-like structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form corner-sharing CaO6 octahedra. The corner-sharing octahedra tilt angles range from 60–62°. There are three shorter (2.38 Å) and three longer (2.39 Å) Ca–O bond lengths. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted corner-sharing CaO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 59–63°. There are a spread of Ca–O bond distances ranging from 2.39–2.41 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.30 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.30 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Ca2+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Ca2+ and one C4+ atom.
DOI: 10.17188/1272058
title: Materials Data on Rb2Tb3AlF16 by Materials Project

description: Rb2AlTb3F16 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Rb1+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of Rb–F bond distances ranging from 2.89–3.19 Å. Tb+3.67+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Tb–F bond distances ranging from 2.26–2.37 Å. Al3+ is bonded in an octahedral geometry to six equivalent F1- atoms. All Al–F bond lengths are 1.82 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted water-like geometry to two equivalent Rb1+ and two equivalent Tb+3.67+ atoms. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Rb1+ and one Al3+ atom. In the third F1- site, F1- is bonded in a distorted water-like geometry to two equivalent Rb1+ and two equivalent Tb+3.67+ atoms. In the fourth F1- site, F1- is bonded in a trigonal planar geometry to three equivalent Tb+3.67+ atoms.
DOI: 10.17188/1272059
title: Materials Data on K3Hg3S2Br5O6 by Materials Project

description: K3Hg2(SO3)2Hg(Br)5 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of twenty hydrobromic acid molecules; four mercury molecules; and two K3Hg2(SO3)2 sheets oriented in the (0, 0, 1) direction. In each K3Hg2(SO3)2 sheet, there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are two shorter (2.89 Å) and two longer (2.90 Å) K–O bond lengths. In the second K1+ site, K1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.66–2.90 Å. In the third K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.85–3.26 Å. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a single-bond geometry to one S2- atom. The Hg–S bond length is 2.50 Å. In the second Hg2+ site, Hg2+ is bonded in a single-bond geometry to one S2- atom. The Hg–S bond length is 2.47 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Hg2+ and three O2- atoms. All S–O bond lengths are 1.49 Å. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Hg2+ and three O2- atoms. There is one shorter (1.47 Å) and two longer (1.49 Å) S–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one K1+ and one S2- atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one S2- atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S2- atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S2- atom.
DOI: 10.17188/1272060
title: Materials Data on Zr3O by Materials Project

description: Zr3O is Upper Bainite-like structured and crystallizes in the trigonal R32 space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a distorted bent 120 degrees geometry to two equivalent O atoms. Both Zr–O bond lengths are 2.28 Å. In the second Zr site, Zr is bonded in a distorted bent 120 degrees geometry to two O atoms. There are one shorter (2.28 Å) and one longer (2.29 Å) Zr–O bond lengths. In the third Zr site, Zr is bonded in a distorted bent 120 degrees geometry to two equivalent O atoms. Both Zr–O bond lengths are 2.28 Å. There are two inequivalent O sites. In the first O site, O is bonded to six Zr atoms to form corner-sharing OZr6 octahedra. The corner-sharing octahedra tilt angles range from 46–47°. In the second O site, O is bonded to six Zr atoms to form corner-sharing OZr6 octahedra. The corner-sharing octahedral tilt angles are 47°.
DOI: 10.17188/1272061
title: Materials Data on V2FeS4 by Materials Project

description: FeV2S4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. V+2.50+ is bonded to six S2- atoms to form VS6 octahedra that share corners with six equivalent FeS6 octahedra, edges with six equivalent VS6 octahedra, and a faceface with one FeS6 octahedra. The corner-sharing octahedra tilt angles range from 52–54°. There are a spread of V–S bond distances ranging from 2.29–2.52 Å. Fe3+ is bonded to six S2- atoms to form FeS6 octahedra that share corners with twelve equivalent VS6 octahedra, edges with two equivalent FeS6 octahedra, and faces with two equivalent VS6 octahedra. The corner-sharing octahedra tilt angles range from 52–54°. There are two shorter (2.30 Å) and four longer (2.35 Å) Fe–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent V+2.50+ and two equivalent Fe3+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent V+2.50+ and one Fe3+ atom.
DOI: 10.17188/1272062
title: Materials Data on ZrTlCdF7 by Materials Project

description: ZrCdTlF7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Zr4+ is bonded to seven F1- atoms to form ZrF7 pentagonal bipyramids that share corners with three equivalent CdF7 pentagonal bipyramids and edges with two equivalent CdF7 pentagonal bipyramids. There are a spread of Zr–F bond distances ranging from 2.05–2.14 Å. Cd2+ is bonded to seven F1- atoms to form CdF7 pentagonal bipyramids that share corners with three equivalent ZrF7 pentagonal bipyramids and edges with two equivalent ZrF7 pentagonal bipyramids. There are a spread of Cd–F bond distances ranging from 2.28–2.37 Å. Tl1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Tl–F bond distances ranging from 3.03–3.39 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to one Zr4+, one Cd2+, and one Tl1+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Zr4+, one Cd2+, and two equivalent Tl1+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to one Zr4+, one Cd2+, and two equivalent Tl1+ atoms. In the fourth F1- site, F1- is bonded in a linear geometry to one Zr4+ and one Cd2+ atom.
DOI: 10.17188/1272063
title: Materials Data on KAlF4 by Materials Project

description: KAlF4 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to seven F1- atoms. There are a spread of K–F bond distances ranging from 2.66–3.07 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of K–F bond distances ranging from 2.67–2.69 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six F1- atoms to form corner-sharing AlF6 octahedra. The corner-sharing octahedra tilt angles range from 9–21°. There is two shorter (1.78 Å) and four longer (1.87 Å) Al–F bond length. In the second Al3+ site, Al3+ is bonded to six F1- atoms to form corner-sharing AlF6 octahedra. The corner-sharing octahedra tilt angles range from 9–20°. There is two shorter (1.78 Å) and four longer (1.87 Å) Al–F bond length. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Al3+ atoms. In the second F1- site, F1- is bonded in a distorted single-bond geometry to three K1+ and one Al3+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to three K1+ and one Al3+ atom. In the fourth F1- site, F1- is bonded in a linear geometry to two Al3+ atoms. In the fifth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one K1+ and two equivalent Al3+ atoms.
DOI: 10.17188/1272064
title: Materials Data on NiF3 by Materials Project

description: NiF3 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Ni3+ sites. In the first Ni3+ site, Ni3+ is bonded to six equivalent F1- atoms to form corner-sharing NiF6 octahedra. The corner-sharing octahedral tilt angles are 40°. All Ni–F bond lengths are 1.90 Å. In the second Ni3+ site, Ni3+ is bonded to six equivalent F1- atoms to form corner-sharing NiF6 octahedra. The corner-sharing octahedral tilt angles are 40°. All Ni–F bond lengths are 1.93 Å. F1- is bonded in a bent 150 degrees geometry to two Ni3+ atoms.
DOI: 10.17188/1272065
title: Materials Data on LiLuF4 by Materials Project

description: LiLuF4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded in a distorted tetrahedral geometry to four F1- atoms. All Li–F bond lengths are 1.93 Å. Lu3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Lu–F bond distances ranging from 2.20–2.28 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Lu3+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two equivalent Lu3+ atoms.