cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1267800
title: Materials Data on Ti4P6PbO24 by Materials Project

description: Ti4PbP6O24 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent PO4 tetrahedra. There is three shorter (1.89 Å) and three longer (2.04 Å) Ti–O bond length. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent PO4 tetrahedra. There is three shorter (1.92 Å) and three longer (2.01 Å) Ti–O bond length. Pb2+ is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. All Pb–O bond lengths are 2.61 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 27–38°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ti4+, one Pb2+, and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom.
DOI: 10.17188/1267801
title: Materials Data on U(TeO3)3 by Materials Project

description: UTe3O9 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. there are two inequivalent U6+ sites. In the first U6+ site, U6+ is bonded in a distorted hexagonal bipyramidal geometry to eight O2- atoms. There are two shorter (1.82 Å) and six longer (2.50 Å) U–O bond lengths. In the second U6+ site, U6+ is bonded in a distorted hexagonal bipyramidal geometry to eight O2- atoms. There are two shorter (1.83 Å) and six longer (2.43 Å) U–O bond lengths. Te4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Te–O bond distances ranging from 1.91–2.46 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one U6+ and two equivalent Te4+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one U6+ and two equivalent Te4+ atoms. In the fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three equivalent Te4+ atoms.
DOI: 10.17188/1267802
title: Materials Data on RbScAs2O7 by Materials Project

description: RbScAs2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rb1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 2.95–3.51 Å. Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with six AsO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 2.06–2.15 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three equivalent ScO6 octahedra and a cornercorner with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–48°. There are a spread of As–O bond distances ranging from 1.68–1.80 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three equivalent ScO6 octahedra and a cornercorner with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–54°. There are a spread of As–O bond distances ranging from 1.69–1.81 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Sc3+, and one As5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Rb1+ and two As5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Sc3+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Sc3+, and one As5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Sc3+, and one As5+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one Rb1+, one Sc3+, and one As5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Sc3+, and one As5+ atom.
DOI: 10.17188/1267803
title: Materials Data on CsFeF4 by Materials Project

description: CsFeF4 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight equivalent F1- atoms. All Cs–F bond lengths are 3.18 Å. In the second Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of Cs–F bond distances ranging from 3.05–3.36 Å. Fe3+ is bonded to six F1- atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles are 18°. There is two shorter (1.90 Å) and four longer (2.01 Å) Fe–F bond length. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to four Cs1+ and one Fe3+ atom. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two equivalent Fe3+ atoms.
DOI: 10.17188/1267804
title: Materials Data on CaU(SeO4)2 by Materials Project

description: CaU(SeO4)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one CaU(SeO4)2 sheet oriented in the (1, 0, -1) direction. Ca2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Ca–O bond distances ranging from 2.03–2.48 Å. U6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of U–O bond distances ranging from 2.00–2.40 Å. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a 4-coordinate geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.66–1.97 Å. In the second Se4+ site, Se4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.69–1.85 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent U6+ and one Se4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one U6+ and one Se4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ca2+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one Se4+ atom. In the sixth O2- site, O2- is bonded in an L-shaped geometry to one U6+ and one Se4+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and one Se4+ atom.
DOI: 10.17188/1267805
title: Materials Data on CsAs3O8 by Materials Project

description: CsAs3O8 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 3.16–3.49 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to six O2- atoms to form AsO6 octahedra that share corners with two equivalent AsO4 tetrahedra and edges with two equivalent AsO6 octahedra. There are a spread of As–O bond distances ranging from 1.82–1.96 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form corner-sharing AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–60°. All As–O bond lengths are 1.73 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Cs1+ and two equivalent As5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+ and two As5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+ and two As5+ atoms. In the fourth O2- site, O2- is bonded in an L-shaped geometry to one Cs1+ and two equivalent As5+ atoms.
DOI: 10.17188/1267806
title: Materials Data on Nd5Cu5O13 by Materials Project

description: Nd5Cu5O13 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are three inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.49–2.79 Å. In the second Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.48–2.82 Å. In the third Nd3+ site, Nd3+ is bonded to twelve O2- atoms to form NdO12 cuboctahedra that share faces with two equivalent NdO12 cuboctahedra and faces with eight CuO5 square pyramids. There are a spread of Nd–O bond distances ranging from 2.73–2.78 Å. There are three inequivalent Cu+2.20+ sites. In the first Cu+2.20+ site, Cu+2.20+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one CuO6 octahedra, corners with four CuO5 square pyramids, and faces with two equivalent NdO12 cuboctahedra. The corner-sharing octahedral tilt angles are 22°. There are a spread of Cu–O bond distances ranging from 1.90–2.25 Å. In the second Cu+2.20+ site, Cu+2.20+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one CuO6 octahedra, corners with four CuO5 square pyramids, and faces with two equivalent NdO12 cuboctahedra. The corner-sharing octahedral tilt angles are 24°. There are a spread of Cu–O bond distances ranging from 1.91–2.24 Å. In the third Cu+2.20+ site, Cu+2.20+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent CuO6 octahedra and corners with four CuO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Cu–O bond distances ranging from 1.92–2.10 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Nd3+ and two Cu+2.20+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Nd3+ and two Cu+2.20+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Nd3+ and two equivalent Cu+2.20+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Nd3+ and two equivalent Cu+2.20+ atoms. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to four Nd3+ and two Cu+2.20+ atoms. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to four Nd3+ and two Cu+2.20+ atoms. In the seventh O2- site, O2- is bonded to four Nd3+ and two equivalent Cu+2.20+ atoms to form distorted corner-sharing ONd4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1267807
title: Materials Data on La2Hf2O7 by Materials Project

description: La2Hf2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. La3+ is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. All La–O bond lengths are 2.38 Å. Hf4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are six shorter (2.24 Å) and two longer (2.31 Å) Hf–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent La3+ and two equivalent Hf4+ atoms to form a mixture of edge and corner-sharing OLa2Hf2 tetrahedra. In the second O2- site, O2- is bonded to four equivalent Hf4+ atoms to form a mixture of edge and corner-sharing OHf4 tetrahedra.
DOI: 10.17188/1267808
title: Materials Data on Ca5P3ClO12 by Materials Project

description: Ca5(PO4)3Cl crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five O2- and two equivalent Cl1- atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.50 Å. Both Ca–Cl bond lengths are 3.02 Å. In the second Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.41–2.85 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one P5+ atom. Cl1- is bonded to six equivalent Ca2+ atoms to form distorted face-sharing ClCa6 octahedra.
DOI: 10.17188/1267809
title: Materials Data on CuBiSCl2 by Materials Project

description: CuBiSCl2 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Cu1+ is bonded to two equivalent S2- and four equivalent Cl1- atoms to form a mixture of corner and edge-sharing CuS2Cl4 octahedra. The corner-sharing octahedral tilt angles are 42°. Both Cu–S bond lengths are 2.28 Å. All Cu–Cl bond lengths are 2.85 Å. Bi3+ is bonded in a 8-coordinate geometry to two equivalent S2- and six equivalent Cl1- atoms. Both Bi–S bond lengths are 2.72 Å. There are two shorter (2.75 Å) and four longer (3.23 Å) Bi–Cl bond lengths. S2- is bonded to two equivalent Cu1+ and two equivalent Bi3+ atoms to form distorted corner-sharing SCu2Bi2 tetrahedra. Cl1- is bonded in a 5-coordinate geometry to two equivalent Cu1+ and three equivalent Bi3+ atoms.
DOI: 10.17188/1267810
title: Materials Data on NaSbCO2F3 by Materials Project

description: NaCSbO2F3 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two NaCSbO2F3 sheets oriented in the (1, 0, 0) direction. Na1+ is bonded to one O2- and five F1- atoms to form a mixture of distorted edge and corner-sharing NaOF5 octahedra. The corner-sharing octahedral tilt angles are 69°. The Na–O bond length is 2.53 Å. There are a spread of Na–F bond distances ranging from 2.25–2.40 Å. C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. Sb3+ is bonded in a 6-coordinate geometry to three F1- atoms. There are a spread of Sb–F bond distances ranging from 1.98–2.06 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one C3+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Na1+ and one Sb3+ atom. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one Sb3+ atom. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Na1+ and one Sb3+ atom.
DOI: 10.17188/1267811
title: Materials Data on NaCa4(BO3)3 by Materials Project

description: NaCa4(BO3)3 crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. Na1+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.51–3.02 Å. There are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.53 Å. In the second Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.90 Å. In the third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.58 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.41 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.40 Å) B–O bond length. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.39 Å) B–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, three Ca2+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Na1+, three Ca2+, and one B3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four Ca2+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, four Ca2+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, four Ca2+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, three Ca2+, and one B3+ atom.
DOI: 10.17188/1267812
title: Materials Data on SiO2 by Materials Project

description: SiO2 is High (Orthorhombic) Tridymite-like structured and crystallizes in the hexagonal P6_522 space group. The structure is three-dimensional. Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. All Si–O bond lengths are 1.62 Å. There are two 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.
DOI: 10.17188/1267813
title: Materials Data on Pr2SnS5 by Materials Project

description: Pr2SnS5 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Pr3+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Pr–S bond distances ranging from 2.83–3.39 Å. Sn4+ is bonded to six S2- atoms to form edge-sharing SnS6 octahedra. There are two shorter (2.58 Å) and four longer (2.63 Å) Sn–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to four equivalent Pr3+ and one Sn4+ atom to form a mixture of distorted edge and corner-sharing SPr4Sn square pyramids. In the second S2- site, S2- is bonded in a square co-planar geometry to four equivalent Pr3+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Pr3+ and two equivalent Sn4+ atoms.
DOI: 10.17188/1267814
title: Materials Data on BaPb2IF5 by Materials Project

description: BaPb2IF5 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Ba2+ is bonded to twelve F1- atoms to form a mixture of distorted corner and face-sharing BaF12 cuboctahedra. There are eight shorter (2.83 Å) and four longer (3.09 Å) Ba–F bond lengths. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four equivalent I1- and four equivalent F1- atoms. All Pb–I bond lengths are 3.64 Å. All Pb–F bond lengths are 2.41 Å. In the second Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to four equivalent I1- and five F1- atoms. All Pb–I bond lengths are 3.88 Å. There are one shorter (2.32 Å) and four longer (2.44 Å) Pb–F bond lengths. I1- is bonded in a 4-coordinate geometry to eight Pb2+ and eight equivalent F1- atoms. All I–F bond lengths are 3.90 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to four equivalent Ba2+ and one Pb2+ atom. In the second F1- site, F1- is bonded to two equivalent Ba2+, two Pb2+, and two equivalent I1- atoms to form a mixture of distorted corner, edge, and face-sharing FBa2Pb2I2 tetrahedra.
DOI: 10.17188/1267815
title: Materials Data on Bi6Cl3O7F by Materials Project

description: Bi6O7Cl3F crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are six inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 1-coordinate geometry to seven O2- and two equivalent Cl1- atoms. There are a spread of Bi–O bond distances ranging from 2.23–2.82 Å. Both Bi–Cl bond lengths are 3.37 Å. In the second Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- and four Cl1- atoms. There are a spread of Bi–O bond distances ranging from 2.26–2.30 Å. There are two shorter (3.17 Å) and two longer (3.18 Å) Bi–Cl bond lengths. In the third Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to three equivalent O2-, four Cl1-, and one F1- atom. There are one shorter (2.24 Å) and two longer (2.26 Å) Bi–O bond lengths. There are two shorter (3.15 Å) and two longer (3.28 Å) Bi–Cl bond lengths. The Bi–F bond length is 2.37 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to four O2- and two equivalent F1- atoms. There are a spread of Bi–O bond distances ranging from 2.17–2.61 Å. Both Bi–F bond lengths are 2.61 Å. In the fifth Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- and four Cl1- atoms. There are a spread of Bi–O bond distances ranging from 2.23–2.36 Å. There are two shorter (3.13 Å) and two longer (3.28 Å) Bi–Cl bond lengths. In the sixth Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- and two equivalent Cl1- atoms. There are a spread of Bi–O bond distances ranging from 2.23–2.37 Å. Both Bi–Cl bond lengths are 3.25 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra. 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 4-coordinate geometry to four Bi3+ atoms. In the fourth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the sixth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted corner and edge-sharing OBi4 tetrahedra. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Bi3+ atoms. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the second Cl1- site, Cl1- is bonded in a 8-coordinate geometry to six Bi3+ atoms. In the third Cl1- site, Cl1- is bonded in a 6-coordinate geometry to six Bi3+ atoms. F1- is bonded in a 4-coordinate geometry to three Bi3+ atoms.
DOI: 10.17188/1267816
title: Materials Data on K2NaCrF6 by Materials Project

description: K2NaCrF6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-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, faces with four equivalent NaF6 octahedra, and faces with four equivalent CrF6 octahedra. All K–F bond lengths are 2.99 Å. Na1+ is bonded to six equivalent F1- atoms to form NaF6 octahedra that share corners with six equivalent CrF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Na–F bond lengths are 2.27 Å. Cr3+ is bonded to six equivalent F1- atoms to form CrF6 octahedra that share corners with six equivalent NaF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cr–F bond lengths are 1.95 Å. F1- is bonded in a distorted linear geometry to four equivalent K1+, one Na1+, and one Cr3+ atom.