cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1268095
title: Materials Data on CaCuO2 by Materials Project

description: CaCuO2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.42–2.71 Å. In the second Ca2+ site, Ca2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.42–2.72 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.94–1.98 Å. In the second Cu2+ site, Cu2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.94–1.98 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ca2+ and two Cu2+ atoms to form a mixture of corner, edge, and face-sharing OCa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 62°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Ca2+ and two Cu2+ atoms. In the third O2- site, O2- is bonded to four Ca2+ and two Cu2+ atoms to form a mixture of corner, edge, and face-sharing OCa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 62°. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four Ca2+ and two Cu2+ atoms.
DOI: 10.17188/1268096
title: Materials Data on PNF2 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: 10.17188/1268097
title: Materials Data on NaCuPO4 by Materials Project

description: NaCuPO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.80 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.98–2.49 Å. In the second Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.94 Å) and two longer (2.03 Å) Cu–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 41–53°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Cu2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Cu2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Cu2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+, two Cu2+, and one P5+ atom.
DOI: 10.17188/1268098
title: Materials Data on NaY(SiO3)2 by Materials Project

description: NaYSi2O6 is Esseneite-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.45–2.74 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.44–2.90 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.32–2.58 Å. In the second Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with six SiO4 tetrahedra and an edgeedge with one YO6 octahedra. There are a spread of Y–O bond distances ranging from 2.25–2.38 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent YO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–67°. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one YO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of Si–O bond distances ranging from 1.61–1.71 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent YO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–67°. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and two Si4+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Y3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Y3+ and two Si4+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two Y3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two equivalent Y3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Y3+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two Y3+, and one Si4+ atom. In the ninth O2- site, O2- is bonded to two Na1+, one Y3+, and one Si4+ atom to form distorted corner-sharing ONa2YSi tetrahedra.
DOI: 10.17188/1268099
title: Materials Data on Tb3CuSnS7 by Materials Project

description: Tb3CuSnS7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Tb3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Tb–S bond distances ranging from 2.74–3.14 Å. Cu1+ is bonded in a trigonal planar geometry to three equivalent S2- atoms. All Cu–S bond lengths are 2.23 Å. Sn4+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.40 Å) and three longer (2.42 Å) Sn–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Tb3+ and one Sn4+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Tb3+ and one Cu1+ atom. In the third S2- site, S2- is bonded in a tetrahedral geometry to three equivalent Tb3+ and one Sn4+ atom.
DOI: 10.17188/1268100
title: Materials Data on Li2Ga2GeS6 by Materials Project

description: Li2Ga2GeS6 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. Li1+ is bonded in a distorted see-saw-like geometry to four S2- atoms. There are a spread of Li–S bond distances ranging from 2.51–2.73 Å. Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with two equivalent GaS4 tetrahedra and corners with two equivalent GeS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.25–2.34 Å. Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share corners with four equivalent GaS4 tetrahedra. There are two shorter (2.23 Å) and two longer (2.27 Å) Ge–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Ga3+, and one Ge4+ atom. In the second S2- site, S2- is bonded to two equivalent Li1+, one Ga3+, and one Ge4+ atom to form corner-sharing SLi2GaGe tetrahedra. In the third S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Li1+ and two equivalent Ga3+ atoms.
DOI: 10.17188/1268101
title: Materials Data on KUN3O11 by Materials Project

description: KUN3O11 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K1+ is bonded to twelve O2- atoms to form distorted corner-sharing KO12 cuboctahedra. There are a spread of K–O bond distances ranging from 2.93–3.32 Å. U6+ is bonded in a distorted linear geometry to four O2- atoms. There are two shorter (1.80 Å) and two longer (2.49 Å) U–O bond lengths. There are two inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.23 Å) and two longer (1.29 Å) N–O bond length. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.23 Å) and two longer (1.29 Å) N–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to two equivalent K1+ and one N5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to two equivalent K1+ and one N5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one N5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and one N5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one U6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one N5+ atom.
DOI: 10.17188/1268102
title: Materials Data on AsSXeNF10 by Materials Project

description: XeNSF4AsF6 crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of eight AsF6 clusters and eight XeNSF4 clusters. In each AsF6 cluster, As is bonded in an octahedral geometry to six F atoms. There is three shorter (1.77 Å) and three longer (1.78 Å) As–F bond length. There are six inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one As atom. In the second F site, F is bonded in a single-bond geometry to one As atom. In the third F site, F is bonded in a single-bond geometry to one As atom. In the fourth F site, F is bonded in a single-bond geometry to one As atom. In the fifth F site, F is bonded in a single-bond geometry to one As atom. In the sixth F site, F is bonded in a single-bond geometry to one As atom. In each XeNSF4 cluster, Xe is bonded in a linear geometry to one N and one F atom. The Xe–N bond length is 2.27 Å. The Xe–F bond length is 2.02 Å. N is bonded in a distorted bent 150 degrees geometry to one Xe and one S atom. The N–S bond length is 1.43 Å. S is bonded in a distorted tetrahedral geometry to one N and three F atoms. All S–F bond lengths are 1.54 Å. There are four inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one S atom. In the second F site, F is bonded in a single-bond geometry to one S atom. In the third F site, F is bonded in a single-bond geometry to one Xe atom. In the fourth F site, F is bonded in a single-bond geometry to one S atom.
DOI: 10.17188/1268103
title: Materials Data on RuO4 by Materials Project

description: RuO4 is Silicon tetrafluoride-like structured and crystallizes in the cubic P-43n space group. The structure is zero-dimensional and consists of eight ruthenium(iv) hydroxide molecules. Ru is bonded in a tetrahedral geometry to four equivalent O atoms. All Ru–O bond lengths are 1.71 Å. O is bonded in a single-bond geometry to one Ru atom.
DOI: 10.17188/1268105
title: Materials Data on VF4 by Materials Project

description: VF4 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one VF4 sheet oriented in the (0, 0, 1) direction. V4+ is bonded to six F1- atoms to form corner-sharing VF6 octahedra. The corner-sharing octahedral tilt angles are 32°. There is two shorter (1.77 Å) and four longer (1.96 Å) V–F bond length. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent V4+ atoms. In the second F1- site, F1- is bonded in a single-bond geometry to one V4+ atom.
DOI: 10.17188/1268117
title: Materials Data on Ta2Cd2O7 by Materials Project

description: Cd2Ta2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Ta5+ is bonded to six equivalent O2- atoms to form TaO6 octahedra that share corners with six equivalent TaO6 octahedra and edges with six equivalent CdO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 41°. All Ta–O bond lengths are 1.99 Å. Cd2+ is bonded to eight O2- atoms to form distorted CdO8 hexagonal bipyramids that share edges with six equivalent CdO8 hexagonal bipyramids and edges with six equivalent TaO6 octahedra. There are two shorter (2.28 Å) and six longer (2.68 Å) Cd–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ta5+ and two equivalent Cd2+ atoms. In the second O2- site, O2- is bonded to four equivalent Cd2+ atoms to form corner-sharing OCd4 tetrahedra.
DOI: 10.17188/1268118
title: Materials Data on Ca3Nb4(O6F)2 by Materials Project

description: Ca3Nb4(O6F)2 crystallizes in the cubic P4_332 space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to six O2- and two equivalent F1- atoms. There are a spread of Ca–O bond distances ranging from 2.49–2.77 Å. Both Ca–F bond lengths are 2.25 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 40–44°. There are a spread of Nb–O bond distances ranging from 1.99–2.03 Å. In the second Nb5+ site, Nb5+ is bonded to six equivalent O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles are 40°. All Nb–O bond lengths are 2.00 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ca2+ and two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ca2+ and two Nb5+ atoms. F1- is bonded in a trigonal planar geometry to three equivalent Ca2+ atoms.
DOI: 10.17188/1268119
title: Materials Data on Sr3Se3(ClO4)2 by Materials Project

description: Sr3(SeO3)(Se2O5)Cl2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to eight O2- and two equivalent Cl1- atoms. There are a spread of Sr–O bond distances ranging from 2.62–2.95 Å. There are one shorter (3.15 Å) and one longer (3.33 Å) Sr–Cl bond lengths. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to five O2- and three equivalent Cl1- atoms. There are a spread of Sr–O bond distances ranging from 2.56–2.60 Å. There are one shorter (3.04 Å) and two longer (3.12 Å) Sr–Cl bond lengths. In the third Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to eight O2- and one Cl1- atom. There are a spread of Sr–O bond distances ranging from 2.59–2.98 Å. The Sr–Cl bond length is 3.12 Å. There are three inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.72 Å) and two longer (1.74 Å) Se–O bond length. In the second Se4+ site, Se4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is two shorter (1.70 Å) and one longer (1.88 Å) Se–O bond length. In the third Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.69 Å) and one longer (1.87 Å) Se–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Se4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Sr2+ and one Se4+ atom. In the third O2- site, O2- is bonded to three Sr2+ and one Se4+ atom to form a mixture of distorted edge and corner-sharing OSr3Se tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Sr2+ and two Se4+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted see-saw-like geometry to four Sr2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted bent 150 degrees geometry to two equivalent Sr2+ atoms.
DOI: 10.17188/1268120
title: Materials Data on CuB2(PbO3)2 by Materials Project

description: Pb2CuB2O6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.95 Å) and two longer (1.99 Å) Cu–O bond length. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.40 Å. Pb2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.45–2.91 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and three equivalent Pb2+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Cu2+, one B3+, and two equivalent Pb2+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Cu2+, one B3+, and two equivalent Pb2+ atoms.
DOI: 10.17188/1268121
title: Materials Data on NbCrF6 (SG:139) 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: 10.17188/1268122
title: Materials Data on LaSc3(BO3)4 by Materials Project

description: LaSc3(BO3)4 is Calcite-derived structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. La3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.47–2.52 Å. There are three inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six O2- atoms to form edge-sharing ScO6 octahedra. There are a spread of Sc–O bond distances ranging from 2.08–2.16 Å. In the second Sc3+ site, Sc3+ is bonded to six O2- atoms to form edge-sharing ScO6 octahedra. There are a spread of Sc–O bond distances ranging from 2.06–2.16 Å. In the third Sc3+ site, Sc3+ is bonded to six O2- atoms to form edge-sharing ScO6 octahedra. There are a spread of Sc–O bond distances ranging from 2.07–2.16 Å. There are four inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.39 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.39 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.39 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.39 Å) B–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one La3+, one Sc3+, and one B3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one La3+, one Sc3+, and one B3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Sc3+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Sc3+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Sc3+ and one B3+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Sc3+ and one B3+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one La3+, one Sc3+, and one B3+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one La3+, one Sc3+, and one B3+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Sc3+ and one B3+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one La3+, one Sc3+, and one B3+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one La3+, one Sc3+, and one B3+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Sc3+ and one B3+ atom.
DOI: 10.17188/1268123
title: Materials Data on Ba3CaSb2O9 by Materials Project

description: Ba3CaSb2O9 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.13 Å. In the second Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.85–3.38 Å. Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 11–22°. There are a spread of Ca–O bond distances ranging from 2.29–2.31 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with three equivalent CaO6 octahedra and a faceface with one SbO6 octahedra. The corner-sharing octahedra tilt angles range from 11–22°. There are a spread of Sb–O bond distances ranging from 1.96–2.14 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted L-shaped geometry to four Ba2+ and two equivalent Sb5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two equivalent Sb5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Ca2+, and one Sb5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, one Ca2+, and one Sb5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent Ba2+, one Ca2+, and one Sb5+ atom.
DOI: 10.17188/1268124
title: Materials Data on KTe3O6F by Materials Project

description: KTe3O6F crystallizes in the trigonal R-3 space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are three shorter (2.90 Å) and three longer (2.96 Å) K–O bond lengths. The K–F bond length is 2.81 Å. Te4+ is bonded to four O2- and one F1- atom to form a mixture of distorted edge and corner-sharing TeO4F square pyramids. There are a spread of Te–O bond distances ranging from 1.93–2.21 Å. The Te–F bond length is 2.49 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one K1+ and two equivalent Te4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one K1+ and two equivalent Te4+ atoms. F1- is bonded in a distorted trigonal pyramidal geometry to one K1+ and three equivalent Te4+ atoms.