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All sourcesNASA NTRSDOE OSTI
NASA NTRS2003

Thermophysical Properties of Te-based II-VI Semiconductors: Reduced Algorithms for Thermal Diffusivity Determination

This paper presents methodologies for measuring the thermal diffusivity using the difference between temperatures measured at two, essentially independent, locations. A heat pulse is applied for an arbitrary time to one region of the sample; either the inner core or the outer wall. Temperature changes are then monitored versus time. The thermal diffusivity is calculated from the temperature difference versus time. No initial conditions are used directly in the final results.

Banish, R. Michael↗
NASA NTRS2003

Composition Dependence of the Hydrostatic Pressure Coefficients of the Bandgap of ZnSe(1-x)Te(x) Alloys

Optical absorption experiments have been performed using diamond anvil cells to measure the hydrostatic pressure dependence of the fundamental bandgap of ZnSe(sub 1-xTe(sub x) alloys over the entire composition range. The first and second-order pressure coefficients are obtained as a function of composition. Starting from the ZnSe side, the magnitude of both coefficients increases slowly until x approx. 0.7, where the ambient-pressure bandgap reaches a minimum. For larger values of x the coefficients rapidly approach the values of ZnTe. The large deviations of the pressure coefficients from the linear interpolation between ZnSe and ZnTe are explained in terms of the band anticrossing model.

Wu, J.↗
DOE OSTI2020

Materials Data on Te40Rh31 by Materials Project

Rh31Te40 is alpha Pu-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are thirty-one inequivalent Rh sites. In the first Rh site, Rh is bonded in a 6-coordinate geometry to six Te atoms. There are a spread of Rh–Te bond distances ranging from 2.64–2.81 Å. In the second Rh site, Rh is bonded in a 4-coordinate geometry to three Rh and five Te atoms. There are a spread of Rh–Rh bond distances ranging from 2.78–3.02 Å. There are a spread of Rh–Te bond distances ranging from 2.61–2.94 Å. In the third Rh site, Rh is bonded in a 5-coordinate geometry to five Te atoms. There are a spread of Rh–Te bond distances ranging from 2.55–2.88 Å. In the fourth Rh site, Rh is bonded in a 4-coordinate geometry to three Rh and four Te atoms. There are a spread of Rh–Rh bond distances ranging from 2.71–3.24 Å. There are a spread of Rh–Te bond distances ranging from 2.56–2.75 Å. In the fifth Rh site, Rh is bonded in a 5-coordinate geometry to one Rh and five Te atoms. The Rh–Rh bond length is 3.06 Å. There are a spread of Rh–Te bond distances ranging from 2.70–2.80 Å. In the sixth Rh site, Rh is bonded in a 7-coordinate geometry to one Rh and six Te atoms. The Rh–Rh bond length is 2.93 Å. There are a spread of Rh–Te bond distances ranging from 2.62–3.18 Å. In the seventh Rh site, Rh is bonded in a 3-coordinate geometry to two Rh and three Te atoms. The Rh–Rh bond length is 3.04 Å. There are a spread of Rh–Te bond distances ranging from 2.53–2.60 Å. In the eighth Rh site, Rh is bonded in a 5-coordinate geometry to five Te atoms. There are a spread of Rh–Te bond distances ranging from 2.67–2.75 Å. In the ninth Rh site, Rh is bonded in a 5-coordinate geometry to one Rh and five Te atoms. The Rh–Rh bond length is 2.86 Å. There are a spread of Rh–Te bond distances ranging from 2.61–2.88 Å. In the tenth Rh site, Rh is bonded in a 7-coordinate geometry to one Rh and six Te atoms. The Rh–Rh bond length is 2.92 Å. There are a spread of Rh–Te bond distances ranging from 2.67–3.16 Å. In the eleventh Rh site, Rh is bonded in a 5-coordinate geometry to one Rh and five Te atoms. The Rh–Rh bond length is 2.85 Å. There are a spread of Rh–Te bond distances ranging from 2.58–2.71 Å. In the twelfth Rh site, Rh is bonded in a 3-coordinate geometry to two Rh and three Te atoms. The Rh–Rh bond length is 2.68 Å. There are a spread of Rh–Te bond distances ranging from 2.52–2.61 Å. In the thirteenth Rh site, Rh is bonded in a 5-coordinate geometry to five Te atoms. There are a spread of Rh–Te bond distances ranging from 2.55–2.82 Å. In the fourteenth Rh site, Rh is bonded in a 5-coordinate geometry to one Rh and five Te atoms. There are a spread of Rh–Te bond distances ranging from 2.62–2.95 Å. In the fifteenth Rh site, Rh is bonded in a 5-coordinate geometry to five Te atoms. There are a spread of Rh–Te bond distances ranging from 2.61–2.77 Å. In the sixteenth Rh site, Rh is bonded in a 7-coordinate geometry to one Rh and six Te atoms. There are a spread of Rh–Te bond distances ranging from 2.65–3.05 Å. In the seventeenth Rh site, Rh is bonded in a 4-coordinate geometry to two Rh and four Te atoms. The Rh–Rh bond length is 3.02 Å. There are a spread of Rh–Te bond distances ranging from 2.54–2.70 Å. In the eighteenth Rh site, Rh is bonded in a 5-coordinate geometry to five Te atoms. There are a spread of Rh–Te bond distances ranging from 2.61–2.84 Å. In the nineteenth Rh site, Rh is bonded in a 4-coordinate geometry to three Rh and five Te atoms. There are one shorter (2.98 Å) and one longer (3.02 Å) Rh–Rh bond lengths. There are a spread of Rh–Te bond distances ranging from 2.59–3.33 Å. In the twentieth Rh site, Rh is bonded in a distorted rectangular see-saw-like geometry to two Rh and four Te atoms. The Rh–Rh bond length is 3.05 Å. There are a spread of Rh–Te bond distances ranging from 2.56–2.71 Å. In the twenty-first Rh site, Rh is bonded in a 4-coordinate geometry to three Rh and five Te atoms. The Rh–Rh bond length is 2.90 Å. There are a spread of Rh–Te bond distances ranging from 2.57–3.30 Å. In the twenty-second Rh site, Rh is bonded in a 4-coordinate geometry to two Rh and five Te atoms. There are a spread of Rh–Te bond distances ranging from 2.60–3.12 Å. In the twenty-third Rh site, Rh is bonded in a 5-coordinate geometry to one Rh and five Te atoms. There are a spread of Rh–Te bond distances ranging from 2.66–3.03 Å. In the twenty-fourth Rh site, Rh is bonded in a 5-coordinate geometry to five Te atoms. There are a spread of Rh–Te bond distances ranging from 2.61–2.75 Å. In the twenty-fifth Rh site, Rh is bonded in a 5-coordinate geometry to five Te atoms. There are a spread of Rh–Te bond distances ranging from 2.60–2.81 Å. In the twenty-sixth Rh site, Rh is bonded in a 5-coordinate geometry to five Te atoms. There are a spread of Rh–Te bond distances ranging from 2.59–2.75 Å. In the twenty-seventh Rh site, Rh is bonded in a 5-coordinate geometry to five Te atoms. There are a spread of Rh–Te bond distances ranging from 2.59–2.68 Å. In the twenty-eighth Rh site, Rh is bonded in a 5-coordinate geometry to one Rh and five Te atoms. There are a spread of Rh–Te bond distances ranging from 2.62–2.82 Å. In the twenty-ninth Rh site, Rh is bonded in a 5-coordinate geometry to one Rh and six Te atoms. There are a spread of Rh–Te bond distances ranging from 2.63–3.27 Å. In the thirtieth Rh site, Rh is bonded in a 7-coordinate geometry to one Rh and six Te atoms. There are a spread of Rh–Te bond distances ranging from 2.59–3.18 Å. In the thirty-first Rh site, Rh is bonded in a 7-coordinate geometry to three Rh and four Te atoms. There are a spread of Rh–Te bond distances ranging from 2.59–2.74 Å. There are forty inequivalent Te sites. In the first Te site, Te is bonded in a 4-coordinate geometry to four Rh atoms. In the second Te site, Te is bonded in a 4-coordinate geometry to four Rh atoms. In the third Te site, Te is bonded in a 3-coordinate geometry to four Rh atoms. In the fourth Te site, Te is bonded in a 4-coordinate geometry to four Rh atoms. In the fifth Te site, Te is bonded in a 2-coordinate geometry to three Rh atoms. In the sixth Te site, Te is bonded in a distorted pentagonal planar geometry to five Rh atoms. In the seventh Te site, Te is bonded in a 4-coordinate geometry to four Rh and one Te atom. The Te–Te bond length is 3.14 Å. In the eighth Te site, Te is bonded in a 3-coordinate geometry to three Rh atoms. In the ninth Te site, Te is bonded in a 6-coordinate geometry to four Rh and two Te atoms. The Te–Te bond length is 3.16 Å. In the tenth Te site, Te is bonded in a 4-coordinate geometry to four Rh atoms. In the eleventh Te site, Te is bonded in a 2-coordinate geometry to three Rh and one Te atom. The Te–Te bond length is 3.08 Å. In the twelfth Te site, Te is bonded in a 3-coordinate geometry to three Rh atoms. In the thirteenth Te site, Te is bonded in a 4-coordinate geometry to four Rh atoms. In the fourteenth Te site, Te is bonded in a 6-coordinate geometry to six Rh atoms. In the fifteenth Te site, Te is bonded in a 4-coordinate geometry to three Rh and one Te atom. In the sixteenth Te site, Te is bonded in a 4-coordinate geometry to four Rh atoms. In the seventeenth Te site, Te is bonded in a distorted pentagonal planar geometry to five Rh atoms. In the eighteenth Te site, Te is bonded in a 5-coordinate geometry to five Rh and one Te atom. In the nineteenth Te site, Te is bonded in a 3-coordinate geometry to three Rh atoms. In the twentieth Te site, Te is bonded in a 4-coordinate geometry to four Rh atoms. In the twenty-first Te site, Te is bonded in a 4-coordinate geometry to four Rh atoms. In the twenty-second Te site, Te is bonded in a 3-coordinate geometry to three Rh atoms. In the twenty-third Te site, Te is bonded in a 3-coordinate geometry to four Rh atoms. In the twenty-fourth Te site, Te is bonded in a 4-coordinate geometry to four Rh atoms. In the twenty-fifth Te site, Te is bonded in a 4-coordinate geometry to four Rh atoms. In the twenty-sixth Te site, Te is bonded in a 2-coordinate geometry to three Rh and one Te atom. The Te–Te bond length is 2.98 Å. In the twenty-seventh Te site, Te is bonded in a 6-coordinate geometry to six Rh atoms. In the twenty-eighth Te site, Te is bonded in a 4-coordinate geometry to four Rh atoms. In the twenty-ninth Te site, Te is bonded in a 3-coordinate geometry to three Rh atoms. In the thirtieth Te site, Te is bonded in a 2-coordinate geometry to two Rh and one Te atom. In the thirty-first Te site, Te is bonded in a 4-coordinate geometry to four Rh atoms. In the thirty-second Te site, Te is bonded in a 3-coordinate geometry to three Rh atoms. In the thirty-third Te site, Te is bonded in a distorted water-like geometry to two Rh atoms. In the thirty-fourth Te site, Te is bonded in a distorted tetrahedral geometry to four Rh atoms. In the thirty-fifth Te site, Te is bonded in a distorted pentagonal planar geometry to five Rh atoms. In the thirty-sixth Te site, Te is bonded in a 2-coordinate geometry to three Rh atoms. In the thirty-seventh Te site, Te is bonded in a 4-coordinate geometry to four Rh atoms. In the thirty-eighth Te site, Te is bonded in a 4-coordinate geometry to four Rh atoms. In the thirty-ninth Te site, Te is bonded in a 4-coordinate geometry to four Rh atoms. In the fortieth Te site, Te is bonded in a 4-coordinate geometry to four Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ni23Te42 by Materials Project

Ni23Te42 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-three inequivalent Ni+2.09+ sites. In the first Ni+2.09+ site, Ni+2.09+ is bonded to six Te+1.14- atoms to form a mixture of corner and edge-sharing NiTe6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Ni–Te bond distances ranging from 2.57–2.63 Å. In the second Ni+2.09+ site, Ni+2.09+ is bonded to six Te+1.14- atoms to form a mixture of corner and edge-sharing NiTe6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Ni–Te bond distances ranging from 2.59–2.62 Å. In the third Ni+2.09+ site, Ni+2.09+ is bonded to six Te+1.14- atoms to form a mixture of corner and edge-sharing NiTe6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Ni–Te bond distances ranging from 2.58–2.62 Å. In the fourth Ni+2.09+ site, Ni+2.09+ is bonded to six Te+1.14- atoms to form a mixture of corner and edge-sharing NiTe6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Ni–Te bond distances ranging from 2.59–2.62 Å. In the fifth Ni+2.09+ site, Ni+2.09+ is bonded to six Te+1.14- atoms to form a mixture of edge and face-sharing NiTe6 octahedra. There are a spread of Ni–Te bond distances ranging from 2.60–2.64 Å. In the sixth Ni+2.09+ site, Ni+2.09+ is bonded to six Te+1.14- atoms to form a mixture of corner and face-sharing NiTe6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Ni–Te bond distances ranging from 2.64–2.66 Å. In the seventh Ni+2.09+ site, Ni+2.09+ is bonded to six Te+1.14- atoms to form a mixture of edge and face-sharing NiTe6 octahedra. There are a spread of Ni–Te bond distances ranging from 2.60–2.63 Å. In the eighth Ni+2.09+ site, Ni+2.09+ is bonded to six Te+1.14- atoms to form a mixture of corner and edge-sharing NiTe6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Ni–Te bond distances ranging from 2.59–2.62 Å. In the ninth Ni+2.09+ site, Ni+2.09+ is bonded to six Te+1.14- atoms to form a mixture of corner and edge-sharing NiTe6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Ni–Te bond distances ranging from 2.57–2.63 Å. In the tenth Ni+2.09+ site, Ni+2.09+ is bonded to six Te+1.14- atoms to form a mixture of corner and edge-sharing NiTe6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Ni–Te bond distances ranging from 2.58–2.63 Å. In the eleventh Ni+2.09+ site, Ni+2.09+ is bonded to six Te+1.14- atoms to form a mixture of corner and edge-sharing NiTe6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Ni–Te bond distances ranging from 2.58–2.63 Å. In the twelfth Ni+2.09+ site, Ni+2.09+ is bonded to six Te+1.14- atoms to form a mixture of corner and edge-sharing NiTe6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Ni–Te bond distances ranging from 2.59–2.62 Å. In the thirteenth Ni+2.09+ site, Ni+2.09+ is bonded to six Te+1.14- atoms to form a mixture of corner and edge-sharing NiTe6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Ni–Te bond distances ranging from 2.59–2.62 Å. In the fourteenth Ni+2.09+ site, Ni+2.09+ is bonded to six Te+1.14- atoms to form a mixture of edge and face-sharing NiTe6 octahedra. There are a spread of Ni–Te bond distances ranging from 2.60–2.64 Å. In the fifteenth Ni+2.09+ site, Ni+2.09+ is bonded to six Te+1.14- atoms to form a mixture of corner and edge-sharing NiTe6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Ni–Te bond distances ranging from 2.59–2.62 Å. In the sixteenth Ni+2.09+ site, Ni+2.09+ is bonded to six Te+1.14- atoms to form a mixture of edge and face-sharing NiTe6 octahedra. There are a spread of Ni–Te bond distances ranging from 2.60–2.64 Å. In the seventeenth Ni+2.09+ site, Ni+2.09+ is bonded to six Te+1.14- atoms to form a mixture of corner and edge-sharing NiTe6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Ni–Te bond distances ranging from 2.59–2.62 Å. In the eighteenth Ni+2.09+ site, Ni+2.09+ is bonded to six Te+1.14- atoms to form a mixture of corner and edge-sharing NiTe6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Ni–Te bond distances ranging from 2.58–2.63 Å. In the nineteenth Ni+2.09+ site, Ni+2.09+ is bonded to six Te+1.14- atoms to form a mixture of corner and edge-sharing NiTe6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Ni–Te bond distances ranging from 2.59–2.62 Å. In the twentieth Ni+2.09+ site, Ni+2.09+ is bonded to six Te+1.14- atoms to form edge-sharing NiTe6 octahedra. There are a spread of Ni–Te bond distances ranging from 2.59–2.62 Å. In the twenty-first Ni+2.09+ site, Ni+2.09+ is bonded to six Te+1.14- atoms to form a mixture of corner and face-sharing NiTe6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of Ni–Te bond distances ranging from 2.64–2.67 Å. In the twenty-second Ni+2.09+ site, Ni+2.09+ is bonded to six Te+1.14- atoms to form edge-sharing NiTe6 octahedra. There are a spread of Ni–Te bond distances ranging from 2.59–2.62 Å. In the twenty-third Ni+2.09+ site, Ni+2.09+ is bonded to six Te+1.14- atoms to form a mixture of corner and edge-sharing NiTe6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Ni–Te bond distances ranging from 2.58–2.63 Å. There are forty-two inequivalent Te+1.14- sites. In the first Te+1.14- site, Te+1.14- is bonded in a 3-coordinate geometry to three Ni+2.09+ atoms. In the second Te+1.14- site, Te+1.14- is bonded in a 3-coordinate geometry to three Ni+2.09+ atoms. In the third Te+1.14- site, Te+1.14- is bonded in a 3-coordinate geometry to three Ni+2.09+ atoms. In the fourth Te+1.14- site, Te+1.14- is bonded in a 4-coordinate geometry to four Ni+2.09+ atoms. In the fifth Te+1.14- site, Te+1.14- is bonded in a 3-coordinate geometry to three Ni+2.09+ atoms. In the sixth Te+1.14- site, Te+1.14- is bonded in a 4-coordinate geometry to four Ni+2.09+ atoms. In the seventh Te+1.14- site, Te+1.14- is bonded in a 4-coordinate geometry to four Ni+2.09+ atoms. In the eighth Te+1.14- site, Te+1.14- is bonded in a 4-coordinate geometry to four Ni+2.09+ atoms. In the ninth Te+1.14- site, Te+1.14- is bonded in a 4-coordinate geometry to four Ni+2.09+ atoms. In the tenth Te+1.14- site, Te+1.14- is bonded in a 3-coordinate geometry to three Ni+2.09+ atoms. In the eleventh Te+1.14- site, Te+1.14- is bonded in a 3-coordinate geometry to three Ni+2.09+ atoms. In the twelfth Te+1.14- site, Te+1.14- is bonded in a 3-coordinate geometry to three Ni+2.09+ atoms. In the thirteenth Te+1.14- site, Te+1.14- is bonded in a 4-coordinate geometry to four Ni+2.09+ atoms. In the fourteenth Te+1.14- site, Te+1.14- is bonded in a 3-coordinate geometry to three Ni+2.09+ atoms. In the fifteenth Te+1.14- site, Te+1.14- is bonded in a 3-coordinate geometry to three Ni+2.09+ atoms. In the sixteenth Te+1.14- site, Te+1.14- is bonded in a 3-coordinate geometry to three Ni+2.09+ atoms. In the seventeenth Te+1.14- site, Te+1.14- is bonded in a 3-coordinate geometry to three Ni+2.09+ atoms. In the eighteenth Te+1.14- site, Te+1.14- is bonded in a 3-coordinate geometry to three Ni+2.09+ atoms. In the nineteenth Te+1.14- site, Te+1.14- is bonded in a 3-coordinate geometry to three Ni+2.09+ atoms. In the twentieth Te+1.14- site, Te+1.14- is bonded in a 3-coordinate geometry to three Ni+2.09+ atoms. In the twenty-first Te+1.14- site, Te+1.14- is bonded in a 3-coordinate geometry to three Ni+2.09+ atoms. In the twenty-second Te+1.14- site, Te+1.14- is bonded in a 3-coordinate geometry to three Ni+2.09+ atoms. In the twenty-third Te+1.14- site, Te+1.14- is bonded in a 3-coordinate geometry to three Ni+2.09+ atoms. In the twenty-fourth Te+1.14- site, Te+1.14- is bonded in a 3-coordinate geometry to three Ni+2.09+ atoms. In the twenty-fifth Te+1.14- site, Te+1.14- is bonded in a 4-coordinate geometry to four Ni+2.09+ atoms. In the twenty-sixth Te+1.14- site, Te+1.14- is bonded in a 3-coordinate geometry to three Ni+2.09+ atoms. In the twenty-seventh Te+1.14- site, Te+1.14- is bonded in a 3-coordinate geometry to three Ni+2.09+ atoms. In the twenty-eighth Te+1.14- site, Te+1.14- is bonded in a 3-coordinate geometry to three Ni+2.09+ atoms. In the twenty-ninth Te+1.14- site, Te+1.14- is bonded in a 4-coordinate geometry to four Ni+2.09+ atoms. In the thirtieth Te+1.14- site, Te+1.14- is bonded in a 4-coordinate geometry to four Ni+2.09+ atoms. In the thirty-first Te+1.14- site, Te+1.14- is bonded in a 3-coordinate geometry to three Ni+2.09+ atoms. In the thirty-second Te+1.14- site, Te+1.14- is bonded in a 4-coordinate geometry to four Ni+2.09+ atoms. In the thirty-third Te+1.14- site, Te+1.14- is bonded in a 4-coordinate geometry to four Ni+2.09+ atoms. In the thirty-fourth Te+1.14- site, Te+1.14- is bonded in a 3-coordinate geometry to three Ni+2.09+ atoms. In the thirty-fifth Te+1.14- site, Te+1.14- is bonded in a 3-coordinate geometry to three Ni+2.09+ atoms. In the thirty-sixth Te+1.14- site, Te+1.14- is bonded in a 3-coordinate geometry to three Ni+2.09+ atoms. In the thirty-seventh Te+1.14- site, Te+1.14- is bonded in a 4-coordinate geometry to four Ni+2.09+ atoms. In the thirty-eighth Te+1.14- site, Te+1.14- is bonded in a 3-coordinate geometry to three Ni+2.09+ atoms. In the thirty-ninth Te+1.14- site, Te+1.14- is bonded in a 3-coordinate geometry to three Ni+2.09+ atoms. In the fortieth Te+1.14- site, Te+1.14- is bonded in a 3-coordinate geometry to three Ni+2.09+ atoms. In the forty-first Te+1.14- site, Te+1.14- is bonded in a 3-coordinate geometry to three Ni+2.09+ atoms. In the forty-second Te+1.14- site, Te+1.14- is bonded in a 3-coordinate geometry to three Ni+2.09+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Te21(Mo3I11)2 by Materials Project

Te21(Mo3I11)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Mo+5.67+ sites. In the first Mo+5.67+ site, Mo+5.67+ is bonded in a 5-coordinate geometry to one Mo+5.67+, three Te+0.57-, and one I1- atom. The Mo–Mo bond length is 2.22 Å. There are a spread of Mo–Te bond distances ranging from 2.70–2.90 Å. The Mo–I bond length is 2.82 Å. In the second Mo+5.67+ site, Mo+5.67+ is bonded in a 5-coordinate geometry to one Mo+5.67+, three Te+0.57-, and one I1- atom. The Mo–Mo bond length is 2.19 Å. There are a spread of Mo–Te bond distances ranging from 2.73–2.80 Å. The Mo–I bond length is 2.78 Å. In the third Mo+5.67+ site, Mo+5.67+ is bonded in a 6-coordinate geometry to five Te+0.57- and one I1- atom. There are a spread of Mo–Te bond distances ranging from 2.62–2.90 Å. The Mo–I bond length is 2.67 Å. In the fourth Mo+5.67+ site, Mo+5.67+ is bonded in a 6-coordinate geometry to five Te+0.57- and one I1- atom. There are a spread of Mo–Te bond distances ranging from 2.59–2.84 Å. The Mo–I bond length is 2.75 Å. In the fifth Mo+5.67+ site, Mo+5.67+ is bonded in a 1-coordinate geometry to one Mo+5.67+, one Te+0.57-, and one I1- atom. The Mo–Te bond length is 2.86 Å. The Mo–I bond length is 2.67 Å. In the sixth Mo+5.67+ site, Mo+5.67+ is bonded in a 5-coordinate geometry to one Mo+5.67+, three Te+0.57-, and one I1- atom. There are a spread of Mo–Te bond distances ranging from 2.62–2.90 Å. The Mo–I bond length is 2.76 Å. There are twenty-one inequivalent Te+0.57- sites. In the first Te+0.57- site, Te+0.57- is bonded in a 1-coordinate geometry to one Mo+5.67+, one Te+0.57-, and two I1- atoms. The Te–Te bond length is 2.84 Å. There are one shorter (3.95 Å) and one longer (4.20 Å) Te–I bond lengths. In the second Te+0.57- site, Te+0.57- is bonded in a 1-coordinate geometry to one Mo+5.67+ atom. In the third Te+0.57- site, Te+0.57- is bonded in a 4-coordinate geometry to one Mo+5.67+ and three I1- atoms. There are a spread of Te–I bond distances ranging from 2.80–3.38 Å. In the fourth Te+0.57- site, Te+0.57- is bonded in a 1-coordinate geometry to two Mo+5.67+ and two I1- atoms. There are one shorter (2.89 Å) and one longer (3.17 Å) Te–I bond lengths. In the fifth Te+0.57- site, Te+0.57- is bonded in a 2-coordinate geometry to one Mo+5.67+ and one I1- atom. The Te–I bond length is 3.40 Å. In the sixth Te+0.57- site, Te+0.57- is bonded in a 7-coordinate geometry to one Mo+5.67+, three Te+0.57-, and three I1- atoms. There are one shorter (2.81 Å) and one longer (3.20 Å) Te–Te bond lengths. There are a spread of Te–I bond distances ranging from 3.55–4.14 Å. In the seventh Te+0.57- site, Te+0.57- is bonded in a distorted water-like geometry to two I1- atoms. There are one shorter (2.73 Å) and one longer (2.88 Å) Te–I bond lengths. In the eighth Te+0.57- site, Te+0.57- is bonded in a 4-coordinate geometry to one Mo+5.67+ and three I1- atoms. There are a spread of Te–I bond distances ranging from 2.91–3.12 Å. In the ninth Te+0.57- site, Te+0.57- is bonded in a 1-coordinate geometry to one Mo+5.67+ and one I1- atom. The Te–I bond length is 3.07 Å. In the tenth Te+0.57- site, Te+0.57- is bonded in a 5-coordinate geometry to two Mo+5.67+ and three I1- atoms. There are a spread of Te–I bond distances ranging from 3.31–3.81 Å. In the eleventh Te+0.57- site, Te+0.57- is bonded in a 1-coordinate geometry to one Mo+5.67+ and three I1- atoms. There are a spread of Te–I bond distances ranging from 2.85–3.78 Å. In the twelfth Te+0.57- site, Te+0.57- is bonded in a 6-coordinate geometry to one Mo+5.67+, two Te+0.57-, and three I1- atoms. There are one shorter (2.78 Å) and one longer (3.20 Å) Te–Te bond lengths. There are a spread of Te–I bond distances ranging from 3.25–3.97 Å. In the thirteenth Te+0.57- site, Te+0.57- is bonded in a 4-coordinate geometry to one Mo+5.67+ and three I1- atoms. There are a spread of Te–I bond distances ranging from 2.81–3.46 Å. In the fourteenth Te+0.57- site, Te+0.57- is bonded in a 1-coordinate geometry to one Te+0.57- and one I1- atom. The Te–Te bond length is 2.68 Å. The Te–I bond length is 2.79 Å. In the fifteenth Te+0.57- site, Te+0.57- is bonded in a 3-coordinate geometry to one Mo+5.67+, one Te+0.57-, and one I1- atom. The Te–I bond length is 3.57 Å. In the sixteenth Te+0.57- site, Te+0.57- is bonded in a 4-coordinate geometry to one Mo+5.67+, one Te+0.57-, and two I1- atoms. There are one shorter (3.31 Å) and one longer (3.82 Å) Te–I bond lengths. In the seventeenth Te+0.57- site, Te+0.57- is bonded in a 1-coordinate geometry to one Mo+5.67+ and two I1- atoms. There are one shorter (2.82 Å) and one longer (3.54 Å) Te–I bond lengths. In the eighteenth Te+0.57- site, Te+0.57- is bonded in a 5-coordinate geometry to one Mo+5.67+ and four I1- atoms. There are a spread of Te–I bond distances ranging from 2.82–3.32 Å. In the nineteenth Te+0.57- site, Te+0.57- is bonded in a 3-coordinate geometry to one Mo+5.67+, one Te+0.57-, and two I1- atoms. There are one shorter (3.27 Å) and one longer (3.91 Å) Te–I bond lengths. In the twentieth Te+0.57- site, Te+0.57- is bonded in a 1-coordinate geometry to one Te+0.57- and three I1- atoms. There are a spread of Te–I bond distances ranging from 2.79–3.99 Å. In the twenty-first Te+0.57- site, Te+0.57- is bonded in a 1-coordinate geometry to one Mo+5.67+ and one Te+0.57- atom. There are twenty-two inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted bent 120 degrees geometry to one Mo+5.67+ and two Te+0.57- atoms. In the second I1- site, I1- is bonded in a 1-coordinate geometry to one Mo+5.67+ and four Te+0.57- atoms. In the third I1- site, I1- is bonded in a water-like geometry to two Te+0.57- atoms. In the fourth I1- site, I1- is bonded in a 1-coordinate geometry to two Te+0.57- atoms. In the fifth I1- site, I1- is bonded in a 1-coordinate geometry to two Te+0.57- atoms. In the sixth I1- site, I1- is bonded in a 1-coordinate geometry to two Te+0.57- atoms. In the seventh I1- site, I1- is bonded in a distorted single-bond geometry to one Te+0.57- atom. In the eighth I1- site, I1- is bonded in a 1-coordinate geometry to one Mo+5.67+ and one Te+0.57- atom. In the ninth I1- site, I1- is bonded in a 1-coordinate geometry to three Te+0.57- atoms. In the tenth I1- site, I1- is bonded in a distorted single-bond geometry to one Te+0.57- atom. In the eleventh I1- site, I1- is bonded in a 1-coordinate geometry to three Te+0.57- atoms. In the twelfth I1- site, I1- is bonded in a 2-coordinate geometry to three Te+0.57- atoms. In the thirteenth I1- site, I1- is bonded in a 7-coordinate geometry to two Te+0.57- atoms. In the fourteenth I1- site, I1- is bonded in a 1-coordinate geometry to two Te+0.57- atoms. In the fifteenth I1- site, I1- is bonded in a distorted single-bond geometry to one Mo+5.67+ atom. In the sixteenth I1- site, I1- is bonded in a 1-coordinate geometry to two Te+0.57- atoms. In the seventeenth I1- site, I1- is bonded in a 1-coordinate geometry to two Te+0.57- atoms. In the eighteenth I1- site, I1- is bonded in a 1-coordinate geometry to two Te+0.57- atoms. In the nineteenth I1- site, I1- is bonded in a 1-coordinate geometry to two Te+0.57- atoms. In the twentieth I1- site, I1- is bonded in a distorted water-like geometry to two Te+0.57- atoms. In the twenty-first I1- site, I1- is bonded in a 2-coordinate geometry to one Mo+5.67+ and two Te+0.57- atoms. In the twenty-second I1- site, I1- is bonded in a 1-coordinate geometry to one Mo+5.67+ and two Te+0.57- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Co19Te34 by Materials Project

Co19Te34 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nineteen inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six Te+1.12- atoms to form a mixture of corner and edge-sharing CoTe6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Co–Te bond distances ranging from 2.53–2.57 Å. In the second Co2+ site, Co2+ is bonded to six Te+1.12- atoms to form a mixture of corner and edge-sharing CoTe6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Co–Te bond distances ranging from 2.54–2.58 Å. In the third Co2+ site, Co2+ is bonded to six Te+1.12- atoms to form a mixture of corner and edge-sharing CoTe6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Co–Te bond distances ranging from 2.54–2.57 Å. In the fourth Co2+ site, Co2+ is bonded to six Te+1.12- atoms to form a mixture of corner and edge-sharing CoTe6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Co–Te bond distances ranging from 2.54–2.57 Å. In the fifth Co2+ site, Co2+ is bonded to six Te+1.12- atoms to form a mixture of corner and edge-sharing CoTe6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Co–Te bond distances ranging from 2.54–2.58 Å. In the sixth Co2+ site, Co2+ is bonded to six Te+1.12- atoms to form a mixture of corner and edge-sharing CoTe6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Co–Te bond distances ranging from 2.53–2.57 Å. In the seventh Co2+ site, Co2+ is bonded to six Te+1.12- atoms to form a mixture of edge and face-sharing CoTe6 octahedra. There are a spread of Co–Te bond distances ranging from 2.56–2.58 Å. In the eighth Co2+ site, Co2+ is bonded to six Te+1.12- atoms to form a mixture of corner and edge-sharing CoTe6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Co–Te bond distances ranging from 2.54–2.56 Å. In the ninth Co2+ site, Co2+ is bonded to six Te+1.12- atoms to form a mixture of edge and face-sharing CoTe6 octahedra. There are a spread of Co–Te bond distances ranging from 2.56–2.58 Å. In the tenth Co2+ site, Co2+ is bonded to six Te+1.12- atoms to form a mixture of corner and edge-sharing CoTe6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Co–Te bond distances ranging from 2.54–2.57 Å. In the eleventh Co2+ site, Co2+ is bonded to six Te+1.12- atoms to form a mixture of corner and edge-sharing CoTe6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Co–Te bond distances ranging from 2.53–2.60 Å. In the twelfth Co2+ site, Co2+ is bonded to six Te+1.12- atoms to form a mixture of corner and edge-sharing CoTe6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Co–Te bond distances ranging from 2.54–2.56 Å. In the thirteenth Co2+ site, Co2+ is bonded to six Te+1.12- atoms to form a mixture of corner and face-sharing CoTe6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Co–Te bond distances ranging from 2.63–2.65 Å. In the fourteenth Co2+ site, Co2+ is bonded to six Te+1.12- atoms to form a mixture of corner and edge-sharing CoTe6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Co–Te bond distances ranging from 2.53–2.60 Å. In the fifteenth Co2+ site, Co2+ is bonded to six Te+1.12- atoms to form a mixture of corner and edge-sharing CoTe6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Co–Te bond distances ranging from 2.54–2.57 Å. In the sixteenth Co2+ site, Co2+ is bonded to six Te+1.12- atoms to form a mixture of edge and face-sharing CoTe6 octahedra. There are a spread of Co–Te bond distances ranging from 2.56–2.58 Å. In the seventeenth Co2+ site, Co2+ is bonded to six Te+1.12- atoms to form a mixture of corner and edge-sharing CoTe6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Co–Te bond distances ranging from 2.54–2.56 Å. In the eighteenth Co2+ site, Co2+ is bonded to six Te+1.12- atoms to form a mixture of edge and face-sharing CoTe6 octahedra. There are a spread of Co–Te bond distances ranging from 2.56–2.58 Å. In the nineteenth Co2+ site, Co2+ is bonded to six Te+1.12- atoms to form a mixture of corner and face-sharing CoTe6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are three shorter (2.63 Å) and three longer (2.65 Å) Co–Te bond lengths. There are thirty-two inequivalent Te+1.12- sites. In the first Te+1.12- site, Te+1.12- is bonded in a 4-coordinate geometry to four Co2+ atoms. In the second Te+1.12- site, Te+1.12- is bonded in a 3-coordinate geometry to three Co2+ atoms. In the third Te+1.12- site, Te+1.12- is bonded in a 3-coordinate geometry to three Co2+ atoms. In the fourth Te+1.12- site, Te+1.12- is bonded in a 3-coordinate geometry to three Co2+ atoms. In the fifth Te+1.12- site, Te+1.12- is bonded in a 3-coordinate geometry to three Co2+ atoms. In the sixth Te+1.12- site, Te+1.12- is bonded in a 3-coordinate geometry to three Co2+ atoms. In the seventh Te+1.12- site, Te+1.12- is bonded in a 3-coordinate geometry to three Co2+ atoms. In the eighth Te+1.12- site, Te+1.12- is bonded in a 3-coordinate geometry to three Co2+ atoms. In the ninth Te+1.12- site, Te+1.12- is bonded in a 4-coordinate geometry to four Co2+ atoms. In the tenth Te+1.12- site, Te+1.12- is bonded in a 4-coordinate geometry to four Co2+ atoms. In the eleventh Te+1.12- site, Te+1.12- is bonded in a 4-coordinate geometry to four Co2+ atoms. In the twelfth Te+1.12- site, Te+1.12- is bonded in a 3-coordinate geometry to three Co2+ atoms. In the thirteenth Te+1.12- site, Te+1.12- is bonded in a 3-coordinate geometry to three Co2+ atoms. In the fourteenth Te+1.12- site, Te+1.12- is bonded in a 3-coordinate geometry to three Co2+ atoms. In the fifteenth Te+1.12- site, Te+1.12- is bonded in a 3-coordinate geometry to three Co2+ atoms. In the sixteenth Te+1.12- site, Te+1.12- is bonded in a 4-coordinate geometry to four Co2+ atoms. In the seventeenth Te+1.12- site, Te+1.12- is bonded in a 4-coordinate geometry to four Co2+ atoms. In the eighteenth Te+1.12- site, Te+1.12- is bonded in a 4-coordinate geometry to four Co2+ atoms. In the nineteenth Te+1.12- site, Te+1.12- is bonded in a 3-coordinate geometry to three Co2+ atoms. In the twentieth Te+1.12- site, Te+1.12- is bonded in a 3-coordinate geometry to three Co2+ atoms. In the twenty-first Te+1.12- site, Te+1.12- is bonded in a 3-coordinate geometry to three Co2+ atoms. In the twenty-second Te+1.12- site, Te+1.12- is bonded in a 3-coordinate geometry to three Co2+ atoms. In the twenty-third Te+1.12- site, Te+1.12- is bonded in a 3-coordinate geometry to three Co2+ atoms. In the twenty-fourth Te+1.12- site, Te+1.12- is bonded in a 4-coordinate geometry to four Co2+ atoms. In the twenty-fifth Te+1.12- site, Te+1.12- is bonded in a 4-coordinate geometry to four Co2+ atoms. In the twenty-sixth Te+1.12- site, Te+1.12- is bonded in a 4-coordinate geometry to four Co2+ atoms. In the twenty-seventh Te+1.12- site, Te+1.12- is bonded in a 3-coordinate geometry to three Co2+ atoms. In the twenty-eighth Te+1.12- site, Te+1.12- is bonded in a 3-coordinate geometry to three Co2+ atoms. In the twenty-ninth Te+1.12- site, Te+1.12- is bonded in a 3-coordinate geometry to three Co2+ atoms. In the thirtieth Te+1.12- site, Te+1.12- is bonded in a 3-coordinate geometry to three Co2+ atoms. In the thirty-first Te+1.12- site, Te+1.12- is bonded in a 4-coordinate geometry to four Co2+ atoms. In the thirty-second Te+1.12- site, Te+1.12- is bonded in a 4-coordinate geometry to four Co2+ atoms.

36 MATERIALS SCIENCE↗