cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1269468
title: Materials Data on La3TiCl5O4 by Materials Project

description: La3TiO4Cl5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a distorted bent 120 degrees geometry to two equivalent O2- and seven Cl1- atoms. Both La–O bond lengths are 2.31 Å. There are a spread of La–Cl bond distances ranging from 3.03–3.45 Å. In the second La3+ site, La3+ is bonded in a 2-coordinate geometry to two equivalent O2- and seven Cl1- atoms. Both La–O bond lengths are 2.29 Å. There are a spread of La–Cl bond distances ranging from 3.00–3.29 Å. In the third La3+ site, La3+ is bonded in a 2-coordinate geometry to two equivalent O2- and seven Cl1- atoms. Both La–O bond lengths are 2.28 Å. There are a spread of La–Cl bond distances ranging from 2.99–3.30 Å. Ti4+ is bonded to five O2- atoms to form corner-sharing TiO5 trigonal bipyramids. There is three shorter (1.85 Å) and two longer (2.04 Å) Ti–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent La3+, one Ti4+, and one Cl1- atom. The O–Cl bond length is 3.30 Å. In the second O2- site, O2- is bonded in a trigonal planar geometry to two equivalent La3+ and one Ti4+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to two equivalent La3+, one Ti4+, and one Cl1- atom. The O–Cl bond length is 3.24 Å. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ti4+ atoms. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four La3+ atoms. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four La3+ and two equivalent Cl1- atoms. Both Cl–Cl bond lengths are 3.37 Å. In the third Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five La3+, two O2-, and six Cl1- atoms. There are two shorter (3.49 Å) and two longer (3.51 Å) Cl–Cl bond lengths. In the fourth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four La3+ and two equivalent Cl1- atoms. In the fifth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four La3+ and two equivalent Cl1- atoms.
DOI: 10.17188/1269469
title: Materials Data on CO by Materials Project

description: CO is alpha carbon monoxide-like structured and crystallizes in the trigonal R3c space group. The structure is zero-dimensional and consists of twenty-four formaldehyde molecules. C2+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.14 Å. O2- is bonded in a single-bond geometry to one C2+ atom.
DOI: 10.17188/1269470
title: Materials Data on Y2SiCO7 by Materials Project

description: Y2SiCO7 is Zircon-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.27–2.46 Å. In the second 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 2.31–2.50 Å. Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.63–1.68 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.29 Å) and one longer (1.31 Å) C–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Y3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Y3+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Y3+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Y3+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Y3+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Y3+ and one Si4+ atom.
DOI: 10.17188/1269471
title: Materials Data on SiO2 by Materials Project

description: SiO2 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is one shorter (1.63 Å) and three longer (1.64 Å) Si–O bond length. In the second 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 1.61–1.64 Å. There are five 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 equivalent 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 equivalent Si4+ atoms.
DOI: 10.17188/1269472
title: Materials Data on CsCrF4 by Materials Project

description: CsCrF4 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Cs–F bond distances ranging from 3.20–3.34 Å. Cr3+ is bonded to six F1- atoms to form corner-sharing CrF6 octahedra. The corner-sharing octahedra tilt angles range from 3–33°. There are a spread of Cr–F bond distances ranging from 1.89–1.99 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to four equivalent Cs1+ and one Cr3+ atom. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Cs1+ and two equivalent Cr3+ atoms. In the third F1- site, F1- is bonded in a linear geometry to two equivalent Cr3+ atoms.
DOI: 10.17188/1269473
title: Materials Data on TlBiP2S7 by Materials Project

description: TlBiP2S7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Tl1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tl–S bond distances ranging from 3.30–3.60 Å. Bi3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Bi–S bond distances ranging from 2.82–3.36 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four S2- atoms to form corner-sharing PS4 tetrahedra. There are a spread of P–S bond distances ranging from 2.03–2.15 Å. In the second P5+ site, P5+ is bonded to four S2- atoms to form corner-sharing PS4 tetrahedra. There are a spread of P–S bond distances ranging from 2.02–2.14 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent Bi3+ and one P5+ atom. In the second S2- site, S2- is bonded in a distorted single-bond geometry to two equivalent Tl1+, one Bi3+, and one P5+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent Tl1+, one Bi3+, and one P5+ atom. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to one Tl1+, one Bi3+, and one P5+ atom. In the fifth S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent Tl1+, one Bi3+, and one P5+ atom. In the sixth S2- site, S2- is bonded in a distorted bent 120 degrees geometry to one Tl1+ and two P5+ atoms. In the seventh S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent Bi3+ and one P5+ atom.
DOI: 10.17188/1269474
title: Materials Data on CaBiCO4F by Materials Project

description: CaCBiO4F crystallizes in the orthorhombic Pcca space group. The structure is three-dimensional. Ca2+ is bonded in a distorted body-centered cubic geometry to four equivalent O2- and four equivalent F1- atoms. There are two shorter (2.47 Å) and two longer (2.50 Å) Ca–O bond lengths. There are two shorter (2.31 Å) and two longer (2.40 Å) Ca–F bond lengths. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.29 Å) and one longer (1.33 Å) C–O bond length. Bi3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.31–2.86 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ca2+ and one C4+ atom. In the second O2- site, O2- is bonded to four equivalent Bi3+ atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra. In the third O2- site, O2- is bonded in a single-bond geometry to one C4+ and four equivalent Bi3+ atoms. F1- is bonded to four equivalent Ca2+ atoms to form a mixture of corner and edge-sharing FCa4 tetrahedra.
DOI: 10.17188/1269475
title: Materials Data on LuU4S5O4 by Materials Project

description: U4LuS5O4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent U+3.75+ sites. In the first U+3.75+ site, U+3.75+ is bonded in a 9-coordinate geometry to five equivalent S2- and four equivalent O2- atoms. There are four shorter (2.88 Å) and one longer (2.92 Å) U–S bond lengths. All U–O bond lengths are 2.37 Å. In the second U+3.75+ site, U+3.75+ is bonded in a 4-coordinate geometry to four equivalent S2- and four equivalent O2- atoms. All U–S bond lengths are 2.97 Å. All U–O bond lengths are 2.28 Å. Lu3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing LuS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.66 Å) and four longer (2.68 Å) Lu–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to five equivalent U+3.75+ atoms. In the second S2- site, S2- is bonded in a 1-coordinate geometry to four equivalent U+3.75+ and one Lu3+ atom. In the third S2- site, S2- is bonded in a square co-planar geometry to four equivalent Lu3+ atoms. O2- is bonded to four U+3.75+ atoms to form a mixture of edge and corner-sharing OU4 tetrahedra.
DOI: 10.17188/1269476
title: Materials Data on Sn(SeO3)2 by Materials Project

description: Sn(SeO3)2 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Sn4+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Sn–O bond lengths are 2.08 Å. Se4+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent O2- atoms. All Se–O bond lengths are 1.74 Å. O2- is bonded in a bent 120 degrees geometry to one Sn4+ and one Se4+ atom.
DOI: 10.17188/1269477
title: Materials Data on Ba3LuIr2O9 by Materials Project

description: Ba3LuIr2O9 is (Cubic) Perovskite-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent IrO6 octahedra, faces with seven BaO12 cuboctahedra, faces with three equivalent LuO6 octahedra, and faces with four equivalent IrO6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are a spread of Ba–O bond distances ranging from 2.93–3.07 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with two equivalent LuO6 octahedra, and faces with six equivalent IrO6 octahedra. There are six shorter (2.96 Å) and six longer (2.99 Å) Ba–O bond lengths. Lu3+ is bonded to six equivalent O2- atoms to form LuO6 octahedra that share corners with six equivalent IrO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Lu–O bond lengths are 2.17 Å. Ir+4.50+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent LuO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one IrO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (1.99 Å) and three longer (2.06 Å) Ir–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Lu3+, and one Ir+4.50+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent Ir+4.50+ atoms.
DOI: 10.17188/1269478
title: Materials Data on Rb2Li14Tb3O14 by Materials Project

description: Rb2Li14Tb3O14 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are four shorter (3.17 Å) and two longer (3.33 Å) Rb–O bond lengths. There are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one TbO6 octahedra, corners with seven LiO4 tetrahedra, edges with two TbO6 octahedra, and edges with three LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 67°. There are a spread of Li–O bond distances ranging from 1.98–2.18 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with three TbO6 octahedra, corners with five LiO4 tetrahedra, an edgeedge with one TbO6 octahedra, and edges with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 5–41°. There are a spread of Li–O bond distances ranging from 1.92–2.16 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four TbO6 octahedra, corners with six LiO4 tetrahedra, and edges with five LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 22–40°. All Li–O bond lengths are 1.97 Å. There are two inequivalent Tb4+ sites. In the first Tb4+ site, Tb4+ is bonded to six O2- atoms to form TbO6 octahedra that share corners with eight LiO4 tetrahedra, edges with two equivalent TbO6 octahedra, and edges with eight equivalent LiO4 tetrahedra. There are two shorter (2.23 Å) and four longer (2.30 Å) Tb–O bond lengths. In the second Tb4+ site, Tb4+ is bonded to six O2- atoms to form TbO6 octahedra that share corners with ten LiO4 tetrahedra, an edgeedge with one TbO6 octahedra, and edges with six LiO4 tetrahedra. There are four shorter (2.25 Å) and two longer (2.38 Å) Tb–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Rb1+, four Li1+, and one Tb4+ atom. In the second O2- site, O2- is bonded to six Li1+ and one Tb4+ atom to form distorted OLi6Tb hexagonal pyramids that share a cornercorner with one OLi6Tb hexagonal pyramid, an edgeedge with one OLi6Tb hexagonal pyramid, and edges with four equivalent OLi3Tb2 square pyramids. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Rb1+, four Li1+, and one Tb4+ atom. In the fourth O2- site, O2- is bonded to three Li1+ and two Tb4+ atoms to form distorted OLi3Tb2 square pyramids that share corners with two equivalent OLi3Tb2 square pyramids, edges with two equivalent OLi6Tb hexagonal pyramids, and an edgeedge with one OLi3Tb2 square pyramid.
DOI: 10.17188/1269480
title: Materials Data on Na2Ca3Si3O10 by Materials Project

description: Na2Ca3Si3O10 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Na1+ is bonded to five O2- atoms to form distorted NaO5 square pyramids that share corners with three equivalent CaO6 octahedra, corners with four SiO4 tetrahedra, edges with two CaO6 octahedra, an edgeedge with one NaO5 square pyramid, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–77°. There are a spread of Na–O bond distances ranging from 2.35–2.59 Å. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share corners with four CaO6 octahedra, corners with three equivalent NaO5 square pyramids, corners with five SiO4 tetrahedra, an edgeedge with one CaO6 octahedra, an edgeedge with one NaO5 square pyramid, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–69°. There are a spread of Ca–O bond distances ranging from 2.32–2.64 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with four equivalent CaO6 octahedra, corners with two equivalent SiO4 tetrahedra, edges with two equivalent CaO6 octahedra, edges with two equivalent NaO5 square pyramids, and edges with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 67–69°. There are a spread of Ca–O bond distances ranging from 2.33–2.45 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent CaO6 octahedra, corners with six equivalent NaO5 square pyramids, and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–61°. There is two shorter (1.62 Å) and two longer (1.70 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four CaO6 octahedra, a cornercorner with one NaO5 square pyramid, a cornercorner with one SiO4 tetrahedra, edges with two CaO6 octahedra, and an edgeedge with one NaO5 square pyramid. The corner-sharing octahedra tilt angles range from 52–57°. There are a spread of Si–O bond distances ranging from 1.62–1.71 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Na1+, two Ca2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Na1+, two Ca2+, and one Si4+ atom. In the third O2- site, O2- is bonded to two equivalent Na1+, one Ca2+, and one Si4+ atom to form a mixture of distorted edge and corner-sharing ONa2CaSi tetrahedra. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Na1+, one Ca2+, and two Si4+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Si4+ atom.
DOI: 10.17188/1269481
title: Materials Data on CdSO3 by Materials Project

description: CdSO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cd–O bond distances ranging from 2.32–2.50 Å. In the second Cd2+ site, Cd2+ is bonded to six O2- atoms to form distorted corner-sharing CdO6 pentagonal pyramids. There are a spread of Cd–O bond distances ranging from 2.30–2.44 Å. There are two inequivalent S4+ sites. In the first S4+ site, S4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.55–1.57 Å. In the second S4+ site, S4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.55 Å) and one longer (1.56 Å) S–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cd2+ and one S4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cd2+ and one S4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Cd2+ and one S4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cd2+ and one S4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cd2+ and one S4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cd2+ and one S4+ atom.
DOI: 10.17188/1269482
title: Materials Data on KZrF5 by Materials Project

description: KZrF5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of K–F bond distances ranging from 2.61–2.83 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 2.63–2.80 Å. In the third K1+ site, K1+ is bonded in a 12-coordinate geometry to nine F1- atoms. There are a spread of K–F bond distances ranging from 2.75–3.27 Å. There are three inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Zr–F bond distances ranging from 2.02–2.30 Å. In the second Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Zr–F bond distances ranging from 2.01–2.23 Å. In the third Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Zr–F bond distances ranging from 2.02–2.23 Å. There are fifteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent K1+ and two Zr4+ atoms. In the second F1- site, F1- is bonded in a 1-coordinate geometry to two K1+ and one Zr4+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms. In the fourth F1- site, F1- is bonded to two K1+ and two Zr4+ atoms to form distorted edge-sharing FK2Zr2 tetrahedra. In the fifth F1- site, F1- is bonded in a 1-coordinate geometry to three K1+ and one Zr4+ atom. In the sixth F1- site, F1- is bonded in a 4-coordinate geometry to two K1+ and two Zr4+ atoms. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms. In the eighth F1- site, F1- is bonded in a 1-coordinate geometry to two K1+ and one Zr4+ atom. In the ninth F1- site, F1- is bonded to two K1+ and two Zr4+ atoms to form distorted edge-sharing FK2Zr2 tetrahedra. In the tenth F1- site, F1- is bonded in a 2-coordinate geometry to one K1+ and one Zr4+ atom. In the eleventh F1- site, F1- is bonded in a bent 120 degrees geometry to two equivalent Zr4+ atoms. In the twelfth F1- site, F1- is bonded in a 1-coordinate geometry to two K1+ and one Zr4+ atom. In the thirteenth F1- site, F1- is bonded in a 4-coordinate geometry to two K1+ and two equivalent Zr4+ atoms. In the fourteenth F1- site, F1- is bonded in a 2-coordinate geometry to two K1+ and one Zr4+ atom. In the fifteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms.
DOI: 10.17188/1269483
title: Materials Data on CsU6F25 by Materials Project

description: CsU6F25 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Cs1+ is bonded in a cuboctahedral geometry to twelve F1- atoms. There are six shorter (3.16 Å) and six longer (3.17 Å) Cs–F bond lengths. U4+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of U–F bond distances ranging from 2.29–2.50 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal non-coplanar geometry to three equivalent U4+ atoms. In the second F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Cs1+ and two equivalent U4+ atoms. In the third F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Cs1+ and two equivalent U4+ atoms. In the fourth F1- site, F1- is bonded in a linear geometry to two equivalent U4+ atoms. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent U4+ atoms. In the sixth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three equivalent U4+ atoms.