cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1282868
title: Materials Data on Cd2SnO4 by Materials Project

description: Cd2SnO4 is Spinel-like structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four O2- atoms to form CdO4 tetrahedra that share corners with six equivalent CdO6 octahedra and corners with six equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 54–63°. There are two shorter (2.21 Å) and two longer (2.29 Å) Cd–O bond lengths. In the second Cd2+ site, Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with six equivalent CdO4 tetrahedra, edges with two equivalent CdO6 octahedra, and edges with four equivalent SnO6 octahedra. There are four shorter (2.29 Å) and two longer (2.41 Å) Cd–O bond lengths. Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six equivalent CdO4 tetrahedra, edges with two equivalent SnO6 octahedra, and edges with four equivalent CdO6 octahedra. There are two shorter (2.07 Å) and four longer (2.17 Å) Sn–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Cd2+ and two equivalent Sn4+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Cd2+ and one Sn4+ atom.
DOI: 10.17188/1282870
title: Materials Data on ErPaO4 by Materials Project

description: PaErO4 is Fluorite-derived structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Pa5+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Pa–O bond lengths are 2.09 Å. Er3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Er–O bond lengths are 2.07 Å. O2- is bonded to two equivalent Pa5+ and two equivalent Er3+ atoms to form a mixture of edge and corner-sharing OEr2Pa2 tetrahedra.
DOI: 10.17188/1282872
title: Materials Data on Ag3SI by Materials Project

description: Ag3SI crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are three inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to two equivalent S2- and two equivalent I1- atoms. There are one shorter (2.59 Å) and one longer (2.61 Å) Ag–S bond lengths. There are one shorter (3.03 Å) and one longer (3.09 Å) Ag–I bond lengths. In the second Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to two equivalent S2- and two equivalent I1- atoms. There are one shorter (2.55 Å) and one longer (2.58 Å) Ag–S bond lengths. There are one shorter (3.09 Å) and one longer (3.26 Å) Ag–I bond lengths. In the third Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to two equivalent S2- and two equivalent I1- atoms. There are one shorter (2.56 Å) and one longer (2.57 Å) Ag–S bond lengths. There are one shorter (3.07 Å) and one longer (3.19 Å) Ag–I bond lengths. S2- is bonded to six Ag1+ atoms to form distorted corner-sharing SAg6 pentagonal pyramids. I1- is bonded in a 6-coordinate geometry to six Ag1+ atoms.
DOI: 10.17188/1282873
title: Materials Data on Cu2SnTe3 by Materials Project

description: Cu2SnTe3 is Enargite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with five SnTe4 tetrahedra and corners with seven CuTe4 tetrahedra. There are a spread of Cu–Te bond distances ranging from 2.58–2.60 Å. In the second Cu1+ site, Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with five SnTe4 tetrahedra and corners with seven CuTe4 tetrahedra. There are two shorter (2.58 Å) and two longer (2.59 Å) Cu–Te bond lengths. In the third Cu1+ site, Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with five SnTe4 tetrahedra and corners with seven CuTe4 tetrahedra. There are a spread of Cu–Te bond distances ranging from 2.58–2.60 Å. In the fourth Cu1+ site, Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with five SnTe4 tetrahedra and corners with seven CuTe4 tetrahedra. There are two shorter (2.58 Å) and two longer (2.59 Å) Cu–Te bond lengths. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to four Te2- atoms to form SnTe4 tetrahedra that share corners with two equivalent SnTe4 tetrahedra and corners with ten CuTe4 tetrahedra. There are a spread of Sn–Te bond distances ranging from 2.82–2.90 Å. In the second Sn4+ site, Sn4+ is bonded to four Te2- atoms to form SnTe4 tetrahedra that share corners with two equivalent SnTe4 tetrahedra and corners with ten CuTe4 tetrahedra. There are a spread of Sn–Te bond distances ranging from 2.82–2.89 Å. There are six inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to two Cu1+ and two Sn4+ atoms to form corner-sharing TeCu2Sn2 tetrahedra. In the second Te2- site, Te2- is bonded to three Cu1+ and one Sn4+ atom to form corner-sharing TeCu3Sn tetrahedra. In the third Te2- site, Te2- is bonded to three Cu1+ and one Sn4+ atom to form corner-sharing TeCu3Sn tetrahedra. In the fourth Te2- site, Te2- is bonded to three Cu1+ and one Sn4+ atom to form corner-sharing TeCu3Sn tetrahedra. In the fifth Te2- site, Te2- is bonded to two Cu1+ and two Sn4+ atoms to form corner-sharing TeCu2Sn2 tetrahedra. In the sixth Te2- site, Te2- is bonded to three Cu1+ and one Sn4+ atom to form corner-sharing TeCu3Sn tetrahedra.
DOI: 10.17188/1282874
title: Materials Data on RbBiF4 by Materials Project

description: RbBiF4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to five F1- atoms to form distorted RbF5 trigonal bipyramids that share corners with six equivalent RbF5 trigonal bipyramids and corners with three equivalent RbF4 trigonal pyramids. There are a spread of Rb–F bond distances ranging from 2.63–2.86 Å. In the second Rb1+ site, Rb1+ is bonded to four F1- atoms to form RbF4 trigonal pyramids that share corners with three equivalent RbF5 trigonal bipyramids and corners with six equivalent RbF4 trigonal pyramids. There are a spread of Rb–F bond distances ranging from 2.62–2.84 Å. In the third Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Rb–F bond distances ranging from 2.79–3.30 Å. There are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Bi–F bond distances ranging from 2.18–2.68 Å. In the second Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Bi–F bond distances ranging from 2.13–2.86 Å. In the third Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Bi–F bond distances ranging from 2.18–2.71 Å. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to one Rb1+ and two equivalent Bi3+ atoms. In the second F1- site, F1- is bonded to three equivalent Rb1+ and one Bi3+ atom to form distorted corner-sharing FRb3Bi tetrahedra. In the third F1- site, F1- is bonded to four Rb1+ atoms to form corner-sharing FRb4 tetrahedra. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Bi3+ atoms. In the fifth F1- site, F1- is bonded to four Rb1+ atoms to form corner-sharing FRb4 trigonal pyramids. In the sixth F1- site, F1- is bonded in a 1-coordinate geometry to three equivalent Rb1+ and one Bi3+ atom. In the seventh F1- site, F1- is bonded in a 1-coordinate geometry to one Rb1+ and two equivalent Bi3+ atoms. In the eighth F1- site, F1- is bonded in a 1-coordinate geometry to three Bi3+ atoms. In the ninth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Bi3+ atoms. In the tenth F1- site, F1- is bonded in a 1-coordinate geometry to three Bi3+ atoms. In the eleventh F1- site, F1- is bonded in a bent 120 degrees geometry to two Bi3+ atoms. In the twelfth F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Bi3+ atoms.
DOI: 10.17188/1282876
title: Materials Data on Yb(SbTe2)2 by Materials Project

description: YbSb2Te4 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Yb2+ is bonded in a 8-coordinate geometry to eight equivalent Te2- atoms. There are four shorter (3.15 Å) and four longer (3.57 Å) Yb–Te bond lengths. Sb3+ is bonded to six equivalent Te2- atoms to form edge-sharing SbTe6 octahedra. There are a spread of Sb–Te bond distances ranging from 2.99–3.34 Å. Te2- is bonded in a 1-coordinate geometry to two equivalent Yb2+ and three equivalent Sb3+ atoms.
DOI: 10.17188/1282877
title: Materials Data on HoPaO4 by Materials Project

description: PaHoO4 is Fluorite-derived structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Pa5+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Pa–O bond lengths are 2.09 Å. Ho3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Ho–O bond lengths are 2.08 Å. O2- is bonded to two equivalent Pa5+ and two equivalent Ho3+ atoms to form a mixture of edge and corner-sharing OHo2Pa2 tetrahedra.
DOI: 10.17188/1282878
title: Materials Data on La3Fe2S7 by Materials Project

description: La3Fe2S7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. La3+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.89–3.49 Å. There are two inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.23 Å) and three longer (2.26 Å) Fe–S bond lengths. In the second Fe+2.50+ site, Fe+2.50+ is bonded to six equivalent S2- atoms to form face-sharing FeS6 octahedra. There are three shorter (2.39 Å) and three longer (2.42 Å) Fe–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 La3+ and one Fe+2.50+ atom. In the second S2- site, S2- is bonded in a tetrahedral geometry to three equivalent La3+ and one Fe+2.50+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four equivalent La3+ and two equivalent Fe+2.50+ atoms.
DOI: 10.17188/1282880
title: Materials Data on BaGa2(SiO4)2 by Materials Project

description: BaGa2Si2O8 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.67–3.29 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.82–1.87 Å. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.83–1.86 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 GaO4 tetrahedra. There is two shorter (1.64 Å) and two longer (1.65 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 GaO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ba2+, one Ga3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+, one Ga3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Ga3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Ga3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Ga3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+, one Ga3+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Ba2+, one Ga3+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+, one Ga3+, and one Si4+ atom.
DOI: 10.17188/1282881
title: Materials Data on YCuSe2 by Materials Project

description: CuYSe2 is Spinel-like structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Y3+ is bonded to six Se2- atoms to form YSe6 octahedra that share corners with six equivalent CuSe4 tetrahedra, edges with six equivalent YSe6 octahedra, and edges with three equivalent CuSe4 tetrahedra. There are three shorter (2.82 Å) and three longer (2.95 Å) Y–Se bond lengths. Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with six equivalent YSe6 octahedra, corners with six equivalent CuSe4 tetrahedra, and edges with three equivalent YSe6 octahedra. The corner-sharing octahedra tilt angles range from 20–57°. There are one shorter (2.43 Å) and three longer (2.47 Å) Cu–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Y3+ and three equivalent Cu1+ atoms to form distorted edge-sharing SeY3Cu3 octahedra. In the second Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Y3+ and one Cu1+ atom.
DOI: 10.17188/1282882
title: Materials Data on Yb2SmS4 by Materials Project

description: Yb2SmS4 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Yb+2.50+ is bonded to eight equivalent S2- atoms to form distorted YbS8 hexagonal bipyramids that share corners with four equivalent YbS8 hexagonal bipyramids, corners with four equivalent SmS8 hexagonal bipyramids, edges with four equivalent YbS8 hexagonal bipyramids, faces with four equivalent YbS8 hexagonal bipyramids, and faces with four equivalent SmS8 hexagonal bipyramids. There are a spread of Yb–S bond distances ranging from 2.82–3.06 Å. Sm3+ is bonded to eight equivalent S2- atoms to form distorted SmS8 hexagonal bipyramids that share corners with eight equivalent YbS8 hexagonal bipyramids, edges with four equivalent SmS8 hexagonal bipyramids, and faces with eight equivalent YbS8 hexagonal bipyramids. There are four shorter (2.85 Å) and four longer (2.93 Å) Sm–S bond lengths. S2- is bonded in a 6-coordinate geometry to four equivalent Yb+2.50+ and two equivalent Sm3+ atoms.
DOI: 10.17188/1282885
title: Materials Data on Ce3NF6 by Materials Project

description: Ce3NF6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 9-coordinate geometry to one N3- and eight F1- atoms. The Ce–N bond length is 2.28 Å. There are a spread of Ce–F bond distances ranging from 2.38–2.93 Å. In the second Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to two equivalent N3- and six F1- atoms. There are one shorter (2.40 Å) and one longer (2.53 Å) Ce–N bond lengths. There are a spread of Ce–F bond distances ranging from 2.48–2.70 Å. In the third Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to one N3- and seven F1- atoms. The Ce–N bond length is 2.34 Å. There are a spread of Ce–F bond distances ranging from 2.38–2.63 Å. N3- is bonded in a 4-coordinate geometry to four Ce3+ atoms. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to four Ce3+ atoms. In the second F1- site, F1- is bonded in a 4-coordinate geometry to four Ce3+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to three Ce3+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to three Ce3+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three Ce3+ atoms. In the sixth F1- site, F1- is bonded to four Ce3+ atoms to form distorted corner-sharing FCe4 tetrahedra.
DOI: 10.17188/1282886
title: Materials Data on Ce2PbS4 by Materials Project

description: Ce2PbS4 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Ce3+ is bonded to eight equivalent S2- atoms to form distorted CeS8 hexagonal bipyramids that share corners with four equivalent CeS8 hexagonal bipyramids, corners with four equivalent PbS8 hexagonal bipyramids, edges with four equivalent CeS8 hexagonal bipyramids, faces with four equivalent CeS8 hexagonal bipyramids, and faces with four equivalent PbS8 hexagonal bipyramids. There are a spread of Ce–S bond distances ranging from 2.88–3.10 Å. Pb2+ is bonded to eight equivalent S2- atoms to form distorted PbS8 hexagonal bipyramids that share corners with eight equivalent CeS8 hexagonal bipyramids, edges with four equivalent PbS8 hexagonal bipyramids, and faces with eight equivalent CeS8 hexagonal bipyramids. There are four shorter (2.99 Å) and four longer (3.16 Å) Pb–S bond lengths. S2- is bonded in a 6-coordinate geometry to four equivalent Ce3+ and two equivalent Pb2+ atoms.
DOI: 10.17188/1282887
title: Materials Data on LiBH4 by Materials Project

description: LiBH4 crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of two LiBH4 ribbons oriented in the (0, 0, 1) direction. Li1+ is bonded in a 12-coordinate geometry to four H+0.50+ atoms. There are a spread of Li–H bond distances ranging from 2.08–2.12 Å. B3- is bonded in a tetrahedral geometry to four H+0.50+ atoms. All B–H bond lengths are 1.22 Å. There are four inequivalent H+0.50+ sites. In the first H+0.50+ site, H+0.50+ is bonded in a distorted L-shaped geometry to one Li1+ and one B3- atom. In the second H+0.50+ site, H+0.50+ is bonded in a distorted L-shaped geometry to one Li1+ and one B3- atom. In the third H+0.50+ site, H+0.50+ is bonded in a 2-coordinate geometry to one Li1+ and one B3- atom. In the fourth H+0.50+ site, H+0.50+ is bonded in a distorted L-shaped geometry to one Li1+ and one B3- atom.
DOI: 10.17188/1282890
title: Materials Data on Ti(FeSe2)2 by Materials Project

description: Ti(FeSe2)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Ti(FeSe2)2 sheet oriented in the (0, 0, 1) direction. Ti4+ is bonded to six Se2- atoms to form distorted TiSe6 octahedra that share corners with two equivalent FeSe5 trigonal bipyramids, edges with two equivalent TiSe6 octahedra, and faces with four equivalent FeSe5 trigonal bipyramids. There are a spread of Ti–Se bond distances ranging from 2.57–2.84 Å. Fe2+ is bonded to five Se2- atoms to form FeSe5 trigonal bipyramids that share a cornercorner with one TiSe6 octahedra, corners with two equivalent FeSe5 trigonal bipyramids, edges with three equivalent FeSe5 trigonal bipyramids, and faces with two equivalent TiSe6 octahedra. The corner-sharing octahedral tilt angles are 73°. There are a spread of Fe–Se bond distances ranging from 2.32–2.54 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to one Ti4+ and three equivalent Fe2+ atoms. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent Ti4+ and two equivalent Fe2+ atoms.
DOI: 10.17188/1282891
title: Materials Data on In3AsSe3 by Materials Project

description: In3Se3As crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are three inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four Se2- atoms to form corner-sharing InSe4 tetrahedra. There are a spread of In–Se bond distances ranging from 2.56–2.69 Å. In the second In3+ site, In3+ is bonded to one As3- and three Se2- atoms to form corner-sharing InAsSe3 tetrahedra. The In–As bond length is 2.67 Å. There are one shorter (2.56 Å) and two longer (2.69 Å) In–Se bond lengths. In the third In3+ site, In3+ is bonded to three equivalent As3- and one Se2- atom to form corner-sharing InAs3Se tetrahedra. There are two shorter (2.65 Å) and one longer (2.66 Å) In–As bond lengths. The In–Se bond length is 2.65 Å. As3- is bonded to four In3+ atoms to form corner-sharing AsIn4 tetrahedra. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a water-like geometry to two In3+ atoms. In the second Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to three equivalent In3+ atoms. In the third Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to three In3+ atoms.
DOI: 10.17188/1282893
title: Materials Data on AgClO2 by Materials Project

description: AgO2Cl crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one AgO2Cl sheet oriented in the (-1, 1, 0) direction. there are two inequivalent Ag sites. In the first Ag site, Ag is bonded in a linear geometry to two O atoms. There are one shorter (2.11 Å) and one longer (2.12 Å) Ag–O bond lengths. In the second Ag site, Ag is bonded in a square co-planar geometry to four O atoms. There are a spread of Ag–O bond distances ranging from 2.10–2.18 Å. There are four inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two Ag and one Cl atom. The O–Cl bond length is 1.90 Å. In the second O site, O is bonded in a bent 120 degrees geometry to one Ag and one Cl atom. The O–Cl bond length is 1.57 Å. In the third O site, O is bonded in a bent 120 degrees geometry to one Ag and one Cl atom. The O–Cl bond length is 1.57 Å. In the fourth O site, O is bonded in a distorted trigonal planar geometry to two Ag and one Cl atom. The O–Cl bond length is 1.91 Å. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted bent 120 degrees geometry to two O atoms. In the second Cl site, Cl is bonded in a linear geometry to two O atoms.
DOI: 10.17188/1282894
title: Materials Data on K3UF3 by Materials Project

description: K3UF3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent K sites. In the first K site, K is bonded in a bent 120 degrees geometry to two F atoms. Both K–F bond lengths are 2.78 Å. In the second K site, K is bonded in a distorted T-shaped geometry to three F atoms. There are a spread of K–F bond distances ranging from 2.69–2.79 Å. In the third K site, K is bonded in a distorted T-shaped geometry to three F atoms. There are two shorter (2.72 Å) and one longer (2.77 Å) K–F bond lengths. U is bonded in a distorted T-shaped geometry to three F atoms. There are a spread of U–F bond distances ranging from 2.21–2.25 Å. There are three inequivalent F sites. In the first F site, F is bonded to three K and one U atom to form corner-sharing FK3U tetrahedra. In the second F site, F is bonded in a distorted T-shaped geometry to two K and one U atom. In the third F site, F is bonded to three K and one U atom to form corner-sharing FK3U tetrahedra.