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Materials Data on Te5(O2F11)2 by Materials Project

Te5(O2F11)2 crystallizes in the tetragonal I4_1/a space group. The structure is zero-dimensional and consists of four Te5(O2F11)2 clusters. there are two inequivalent Te6+ sites. In the first Te6+ site, Te6+ is bonded to one O2- and five F1- atoms to form corner-sharing TeOF5 octahedra. The corner-sharing octahedral tilt angles are 43°. The Te–O bond length is 1.93 Å. There is one shorter (1.86 Å) and four longer (1.87 Å) Te–F bond length. In the second Te6+ site, Te6+ is bonded to four equivalent O2- and two equivalent F1- atoms to form corner-sharing TeO4F2 octahedra. The corner-sharing octahedral tilt angles are 43°. All Te–O bond lengths are 1.94 Å. Both Te–F bond lengths are 1.88 Å. O2- is bonded in a distorted bent 150 degrees geometry to two Te6+ atoms. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom.

36 MATERIALS SCIENCE↗

Materials Data on Te2O3F2 by Materials Project

Te2O3F2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Te2O3F2 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 5-coordinate geometry to four O2- and one F1- atom. There are a spread of Te–O bond distances ranging from 1.91–2.54 Å. The Te–F bond length is 1.96 Å. In the second Te4+ site, Te4+ is bonded in a 4-coordinate geometry to three O2- and one F1- atom. There are a spread of Te–O bond distances ranging from 1.91–2.17 Å. The Te–F bond length is 2.03 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Te4+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Te4+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Te4+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Te4+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Te4+ atom.

36 MATERIALS SCIENCE↗

Materials Data on Te7(OF5)6 by Materials Project

Te7(OF5)6 is Protactinium structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one Te7(OF5)6 cluster. there are three inequivalent Te6+ sites. In the first Te6+ site, Te6+ is bonded to six O2- atoms to form corner-sharing TeO6 octahedra. The corner-sharing octahedral tilt angles are 42°. All Te–O bond lengths are 1.96 Å. In the second Te6+ site, Te6+ is bonded to one O2- and five F1- atoms to form corner-sharing TeOF5 octahedra. The corner-sharing octahedral tilt angles are 42°. The Te–O bond length is 1.94 Å. All Te–F bond lengths are 1.87 Å. In the third Te6+ site, Te6+ is bonded to one O2- and five F1- atoms to form corner-sharing TeOF5 octahedra. The corner-sharing octahedral tilt angles are 42°. The Te–O bond length is 1.94 Å. There is one shorter (1.86 Å) and four longer (1.87 Å) Te–F bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Te6+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Te6+ atoms. The O–Te bond length is 1.94 Å. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Te6+ atoms. There are fifteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. The F–Te bond length is 1.87 Å. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. The F–Te bond length is 1.87 Å. In the eighth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. The F–Te bond length is 1.87 Å. In the ninth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. The F–Te bond length is 1.87 Å. In the tenth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. The F–Te bond length is 1.86 Å. In the eleventh F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the twelfth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the thirteenth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the fourteenth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the fifteenth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom.

36 MATERIALS SCIENCE↗

Materials Data on TeOF2 by Materials Project

TeOF2 crystallizes in the monoclinic P2_1 space group. The structure is two-dimensional and consists of one TeOF2 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 4-coordinate geometry to two O2- and two F1- atoms. There is one shorter (1.93 Å) and one longer (1.96 Å) Te–O bond length. There are one shorter (1.96 Å) and one longer (2.10 Å) Te–F bond lengths. In the second Te4+ site, Te4+ is bonded in a 5-coordinate geometry to two O2- and three F1- atoms. There is one shorter (1.94 Å) and one longer (1.97 Å) Te–O bond length. There are a spread of Te–F bond distances ranging from 1.95–2.54 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Te4+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Te4+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Te4+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Te4+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Te4+ atom. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to two Te4+ atoms.

36 MATERIALS SCIENCE↗

Materials Data on Te7(OF5)6 by Materials Project

Te7(OF5)6 is Copper structured and crystallizes in the trigonal R-3 space group. The structure is zero-dimensional and consists of three Te7(OF5)6 clusters. there are two inequivalent Te6+ sites. In the first Te6+ site, Te6+ is bonded to one O2- and five F1- atoms to form corner-sharing TeOF5 octahedra. The corner-sharing octahedral tilt angles are 43°. The Te–O bond length is 1.94 Å. There is one shorter (1.86 Å) and four longer (1.87 Å) Te–F bond length. In the second Te6+ site, Te6+ is bonded to six equivalent O2- atoms to form corner-sharing TeO6 octahedra. The corner-sharing octahedral tilt angles are 43°. All Te–O bond lengths are 1.96 Å. O2- is bonded in a distorted bent 150 degrees geometry to two Te6+ atoms. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom.

36 MATERIALS SCIENCE↗

Materials Data on Te3(OF6)2 by Materials Project

Te3(OF4)2(F2)2 crystallizes in the tetragonal I4_1/a space group. The structure is zero-dimensional and consists of sixteen hydrogen fluoride hydrogen fluoride molecules and eight Te3(OF4)2 clusters. In each Te3(OF4)2 cluster, there are two inequivalent Te+5.33+ sites. In the first Te+5.33+ site, Te+5.33+ is bonded in a trigonal pyramidal geometry to one O2- and three F1- atoms. The Te–O bond length is 2.01 Å. There are a spread of Te–F bond distances ranging from 1.86–1.95 Å. In the second Te+5.33+ site, Te+5.33+ is bonded in a square co-planar geometry to two equivalent O2- and two equivalent F1- atoms. Both Te–O bond lengths are 2.00 Å. Both Te–F bond lengths are 1.98 Å. O2- is bonded in a distorted bent 150 degrees geometry to two Te+5.33+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Te+5.33+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Te+5.33+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Te+5.33+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Te+5.33+ atom.

36 MATERIALS SCIENCE↗