cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1269581
title: Materials Data on Ba3AlF9 by Materials Project

description: Ba3AlF9 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Ba–F bond distances ranging from 2.55–2.97 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Ba–F bond distances ranging from 2.67–3.09 Å. In the third Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Ba–F bond distances ranging from 2.65–3.08 Å. Al3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Al–F bond distances ranging from 1.81–1.86 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to three Ba2+ and one Al3+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to three Ba2+ and one Al3+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to two Ba2+ and one Al3+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to three Ba2+ and one Al3+ atom. In the fifth F1- site, F1- is bonded to four Ba2+ atoms to form a mixture of edge and corner-sharing FBa4 tetrahedra. In the sixth F1- site, F1- is bonded to four Ba2+ atoms to form a mixture of distorted edge and corner-sharing FBa4 tetrahedra.
DOI: 10.17188/1269583
title: Materials Data on Ag2HgSI2 by Materials Project

description: Ag2HgSI2 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Ag1+ is bonded to one S2- and three equivalent I1- atoms to form corner-sharing AgSI3 tetrahedra. The Ag–S bond length is 2.60 Å. There are a spread of Ag–I bond distances ranging from 2.85–2.93 Å. Hg2+ is bonded in a distorted linear geometry to two equivalent S2- atoms. There are one shorter (2.41 Å) and one longer (2.42 Å) Hg–S bond lengths. S2- is bonded to two equivalent Ag1+ and two equivalent Hg2+ atoms to form corner-sharing SAg2Hg2 trigonal pyramids. I1- is bonded in a 3-coordinate geometry to three equivalent Ag1+ atoms.
DOI: 10.17188/1269584
title: Materials Data on K2PrZr(PO4)3 by Materials Project

description: K2PrZr(PO4)3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.86–3.22 Å. In the second K1+ site, K1+ is bonded in a 3-coordinate geometry to three equivalent O2- atoms. All K–O bond lengths are 3.09 Å. Pr3+ is bonded to six O2- atoms to form PrO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.37 Å) and three longer (2.39 Å) Pr–O bond lengths. Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.09 Å) and three longer (2.12 Å) Zr–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent PrO6 octahedra and corners with two equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 11–40°. There is two shorter (1.54 Å) and two longer (1.56 Å) P–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+, one Zr4+, and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Pr3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Pr3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Zr4+, and one P5+ atom.
DOI: 10.17188/1269585
title: Materials Data on SrCu2Te2(ClO3)2 by Materials Project

description: SrCu2(TeO3)2Cl2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to six O2- and two equivalent Cl1- atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.88 Å. There are one shorter (2.96 Å) and one longer (3.05 Å) Sr–Cl bond lengths. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to three O2- and three Cl1- atoms. There are a spread of Cu–O bond distances ranging from 1.96–2.01 Å. There are a spread of Cu–Cl bond distances ranging from 2.30–2.94 Å. In the second Cu2+ site, Cu2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.95–2.00 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.90–1.92 Å. In the second Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.93–2.36 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, one Cu2+, and one Te4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, one Cu2+, and one Te4+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to two Cu2+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, one Cu2+, and one Te4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, one Cu2+, and one Te4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Cu2+ and two Te4+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two equivalent Sr2+ and one Cu2+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent Cu2+ atoms.
DOI: 10.17188/1269586
title: Materials Data on Sb5IO7 by Materials Project

description: Sb5O7I crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are five inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 1.99–2.04 Å. In the second Sb3+ site, Sb3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 1.98–2.07 Å. In the third Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 1.99–2.11 Å. In the fourth Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 1.98–2.73 Å. In the fifth Sb3+ site, Sb3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 2.00–2.04 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two Sb3+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Sb3+ and one I1- atom. The O–I bond length is 3.80 Å. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Sb3+ and one I1- atom. The O–I bond length is 3.61 Å. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two Sb3+ atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to three Sb3+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to three Sb3+ and one I1- atom. The O–I bond length is 3.77 Å. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two Sb3+ and one I1- atom. The O–I bond length is 3.79 Å. I1- is bonded in a 4-coordinate geometry to four O2- atoms.
DOI: 10.25934/00005974
title: Prescriber effects on outcome of psychopharmacological treatment of Major Depressive Disorder (MDD)

description: Vivli is an independent, non-profit organization that has developed a global data-sharing and analytics platform to serve all elements of the international research community. Our mission is to promote, coordinate, and facilitate scientific sharing and reuse of clinical research data through the creation and implementation of a sustainable global data-sharing enterprise. The Vivli platform includes an independent data repository, in-depth search engine and a cloud-based, secure analytics platform.
DOI: 10.17188/1269587
title: Materials Data on MgAl2O4 by Materials Project

description: MgAl2O4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Mg2+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Mg–O bond distances ranging from 2.04–2.58 Å. Al3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing AlO6 octahedra. The corner-sharing octahedra tilt angles range from 0–51°. There are a spread of Al–O bond distances ranging from 1.85–2.00 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Mg2+ and three equivalent Al3+ atoms to form distorted OMg2Al3 trigonal bipyramids that share corners with five equivalent OMg2Al2 tetrahedra, corners with two equivalent OMg2Al3 trigonal bipyramids, an edgeedge with one OMg2Al2 tetrahedra, and edges with five equivalent OMg2Al3 trigonal bipyramids. In the second O2- site, O2- is bonded to two equivalent Mg2+ and two equivalent Al3+ atoms to form distorted OMg2Al2 tetrahedra that share corners with two equivalent OMg2Al2 tetrahedra, corners with ten equivalent OMg2Al3 trigonal bipyramids, and edges with two equivalent OMg2Al3 trigonal bipyramids. In the third O2- site, O2- is bonded in a distorted square co-planar geometry to two equivalent Mg2+ and four equivalent Al3+ atoms.
DOI: 10.17188/1269588
title: Materials Data on RbCO2 by Materials Project

description: RbCO2 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Rb1+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 3.01–3.08 Å. C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Rb1+ and one C3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Rb1+ and one C3+ atom.
DOI: 10.17188/1269589
title: Materials Data on La6Mo8O33 (SG:4) 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: 10.17188/1269590
title: Materials Data on Ba7Ru4Br2O15 by Materials Project

description: Ba7Ru4O15Br2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to nine O2- and one Br1- atom. There are three shorter (2.71 Å) and six longer (2.98 Å) Ba–O bond lengths. The Ba–Br bond length is 3.33 Å. In the second Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to three equivalent O2- and four equivalent Br1- atoms. All Ba–O bond lengths are 2.57 Å. There are one shorter (3.46 Å) and three longer (3.55 Å) Ba–Br bond lengths. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine equivalent BaO12 cuboctahedra, faces with three equivalent BaO12 cuboctahedra, and faces with seven RuO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.92–2.99 Å. In the fourth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, corners with six equivalent RuO6 octahedra, faces with six equivalent BaO12 cuboctahedra, and faces with six equivalent RuO6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are six shorter (2.95 Å) and six longer (3.02 Å) Ba–O bond lengths. There are two inequivalent Ru+4.50+ sites. In the first Ru+4.50+ site, Ru+4.50+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, faces with three equivalent BaO12 cuboctahedra, and a faceface with one RuO6 octahedra. There are three shorter (1.90 Å) and three longer (2.12 Å) Ru–O bond lengths. In the second Ru+4.50+ site, Ru+4.50+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three equivalent RuO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one RuO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.01 Å) and three longer (2.03 Å) Ru–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ru+4.50+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one Ru+4.50+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Ru+4.50+ atoms. Br1- is bonded in a 5-coordinate geometry to five Ba2+ atoms.
DOI: 10.17188/1269591
title: Materials Data on BiPPbO5 by Materials Project

description: PbBiOPO4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Pb2+ is bonded to eight O2- atoms to form distorted PbO8 hexagonal bipyramids that share corners with two equivalent BiO5 square pyramids, corners with two equivalent PO4 tetrahedra, edges with three equivalent PbO8 hexagonal bipyramids, edges with three equivalent BiO5 square pyramids, and edges with two equivalent PO4 tetrahedra. There are a spread of Pb–O bond distances ranging from 2.48–2.97 Å. Bi3+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share corners with two equivalent PbO8 hexagonal bipyramids, corners with three equivalent PO4 tetrahedra, edges with three equivalent PbO8 hexagonal bipyramids, and an edgeedge with one BiO5 square pyramid. There are a spread of Bi–O bond distances ranging from 2.15–2.39 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent PbO8 hexagonal bipyramids, corners with three equivalent BiO5 square pyramids, and edges with two equivalent PbO8 hexagonal bipyramids. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Pb2+ and two equivalent Bi3+ atoms to form distorted edge-sharing OBi2Pb2 tetrahedra. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Pb2+, one Bi3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Pb2+, one Bi3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pb2+, one Bi3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pb2+ and one P5+ atom.
DOI: 10.17188/1269592
title: Materials Data on SiO2 by Materials Project

description: SiO2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is three shorter (1.64 Å) and one longer (1.66 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.64 Å) and two longer (1.65 Å) Si–O bond length. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Si4+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms. 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 bent 150 degrees geometry to two Si4+ atoms.
DOI: 10.17188/1269593
title: Materials Data on SiO2 by Materials Project

description: SiO2 is Low Tridymite-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.63 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.63 Å) Si–O bond length. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.63 Å) Si–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms.
DOI: 10.17188/1269594
title: Materials Data on MnB2F8 (SG:62) 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: 10.17188/1269596
title: Materials Data on Li4Al3Ge3ClO12 by Materials Project

description: Li4Al3Ge3O12Cl crystallizes in the cubic P-43n space group. The structure is three-dimensional. Li1+ is bonded to three equivalent O2- and one Cl1- atom to form LiClO3 tetrahedra that share corners with three equivalent LiClO3 tetrahedra, corners with three equivalent AlO4 tetrahedra, and corners with three equivalent GeO4 tetrahedra. All Li–O bond lengths are 2.04 Å. The Li–Cl bond length is 2.61 Å. Al3+ is bonded to four equivalent O2- atoms to form AlO4 tetrahedra that share corners with four equivalent LiClO3 tetrahedra and corners with four equivalent GeO4 tetrahedra. All Al–O bond lengths are 1.77 Å. Ge4+ is bonded to four equivalent O2- atoms to form GeO4 tetrahedra that share corners with four equivalent LiClO3 tetrahedra and corners with four equivalent AlO4 tetrahedra. All Ge–O bond lengths are 1.77 Å. O2- is bonded in a trigonal planar geometry to one Li1+, one Al3+, and one Ge4+ atom. Cl1- is bonded in a tetrahedral geometry to four equivalent Li1+ atoms.
DOI: 10.17188/1269597
title: Materials Data on KSbF6 by Materials Project

description: KSbF6 crystallizes in the tetragonal P4_2/mcm space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are four shorter (2.66 Å) and four longer (3.14 Å) K–F bond lengths. Sb5+ is bonded in an octahedral geometry to six F1- atoms. All Sb–F bond lengths are 1.92 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted linear geometry to one K1+ and one Sb5+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent K1+ and one Sb5+ atom.
DOI: 10.17188/1269598
title: Materials Data on BaNaCr2F9 by Materials Project

description: NaBaCr2F9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Na–F bond distances ranging from 2.26–3.01 Å. Ba2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Ba–F bond distances ranging from 2.76–3.13 Å. There are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six F1- atoms to form corner-sharing CrF6 octahedra. The corner-sharing octahedra tilt angles range from 41–45°. There are a spread of Cr–F bond distances ranging from 1.91–1.99 Å. In the second Cr3+ site, Cr3+ is bonded to six F1- atoms to form corner-sharing CrF6 octahedra. The corner-sharing octahedra tilt angles range from 41–45°. There are a spread of Cr–F bond distances ranging from 1.91–2.01 Å. There are nine inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Ba2+, and one Cr3+ atom. In the second F1- site, F1- is bonded in a 3-coordinate geometry to one Na1+ and two Cr3+ atoms. In the third F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Cr3+ atom. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Na1+, one Ba2+, and one Cr3+ atom. In the fifth F1- site, F1- is bonded in a 2-coordinate geometry to one Na1+ and two Cr3+ atoms. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to one Na1+, two equivalent Ba2+, and one Cr3+ atom. In the seventh F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Cr3+ atom. In the eighth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Na1+ and two Cr3+ atoms. In the ninth F1- site, F1- is bonded in a distorted single-bond geometry to one Na1+, two equivalent Ba2+, and one Cr3+ atom.
DOI: 10.17188/1269599
title: Materials Data on KFeF3 by Materials Project

description: KFeF3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent F1- atoms to form KF12 cuboctahedra that share corners with twelve equivalent KF12 cuboctahedra, faces with six equivalent KF12 cuboctahedra, and faces with eight equivalent FeF6 octahedra. All K–F bond lengths are 2.95 Å. Fe2+ is bonded to six equivalent F1- atoms to form FeF6 octahedra that share corners with six equivalent FeF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Fe–F bond lengths are 2.08 Å. F1- is bonded in a distorted linear geometry to four equivalent K1+ and two equivalent Fe2+ atoms.