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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on TcBi3O8 by Materials Project

TcBi3O8 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are two inequivalent Tc7+ sites. In the first Tc7+ site, Tc7+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.74 Å) and one longer (1.76 Å) Tc–O bond length. In the second Tc7+ site, Tc7+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.74 Å) and one longer (1.75 Å) Tc–O bond length. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.18–2.89 Å. In the second Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.19–3.03 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Tc7+ atom. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to three equivalent Bi3+ atoms. In the third O2- site, O2- is bonded to four Bi3+ atoms to form distorted corner-sharing OBi4 tetrahedra. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Tc7+ and one Bi3+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Tc7+ and one Bi3+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Bi3+ atoms. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Tc7+ and three equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tc6BiO18 by Materials Project

Tc6BiO18 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Tc+5.50+ sites. In the first Tc+5.50+ site, Tc+5.50+ is bonded to six O2- atoms to form corner-sharing TcO6 octahedra. The corner-sharing octahedra tilt angles range from 30–41°. There are a spread of Tc–O bond distances ranging from 1.84–2.03 Å. In the second Tc+5.50+ site, Tc+5.50+ is bonded to six O2- atoms to form corner-sharing TcO6 octahedra. The corner-sharing octahedra tilt angles range from 31–54°. There are a spread of Tc–O bond distances ranging from 1.81–2.12 Å. In the third Tc+5.50+ site, Tc+5.50+ is bonded to six O2- atoms to form corner-sharing TcO6 octahedra. The corner-sharing octahedra tilt angles range from 28–52°. There are a spread of Tc–O bond distances ranging from 1.84–2.07 Å. In the fourth Tc+5.50+ site, Tc+5.50+ is bonded to six O2- atoms to form corner-sharing TcO6 octahedra. The corner-sharing octahedra tilt angles range from 30–52°. There are a spread of Tc–O bond distances ranging from 1.84–2.06 Å. In the fifth Tc+5.50+ site, Tc+5.50+ is bonded to six O2- atoms to form corner-sharing TcO6 octahedra. The corner-sharing octahedra tilt angles range from 30–53°. There are a spread of Tc–O bond distances ranging from 1.86–2.06 Å. In the sixth Tc+5.50+ site, Tc+5.50+ is bonded to six O2- atoms to form corner-sharing TcO6 octahedra. The corner-sharing octahedra tilt angles range from 28–52°. There are a spread of Tc–O bond distances ranging from 1.88–2.01 Å. In the seventh Tc+5.50+ site, Tc+5.50+ is bonded to six O2- atoms to form corner-sharing TcO6 octahedra. The corner-sharing octahedra tilt angles range from 31–52°. There are a spread of Tc–O bond distances ranging from 1.84–2.14 Å. In the eighth Tc+5.50+ site, Tc+5.50+ is bonded to six O2- atoms to form corner-sharing TcO6 octahedra. The corner-sharing octahedra tilt angles range from 31–38°. There are a spread of Tc–O bond distances ranging from 1.85–2.00 Å. In the ninth Tc+5.50+ site, Tc+5.50+ is bonded to six O2- atoms to form corner-sharing TcO6 octahedra. The corner-sharing octahedra tilt angles range from 30–53°. There are a spread of Tc–O bond distances ranging from 1.85–2.08 Å. In the tenth Tc+5.50+ site, Tc+5.50+ is bonded to six O2- atoms to form corner-sharing TcO6 octahedra. The corner-sharing octahedra tilt angles range from 25–53°. There are a spread of Tc–O bond distances ranging from 1.87–2.01 Å. In the eleventh Tc+5.50+ site, Tc+5.50+ is bonded to six O2- atoms to form corner-sharing TcO6 octahedra. The corner-sharing octahedra tilt angles range from 25–54°. There are a spread of Tc–O bond distances ranging from 1.83–2.09 Å. In the twelfth Tc+5.50+ site, Tc+5.50+ is bonded to six O2- atoms to form corner-sharing TcO6 octahedra. The corner-sharing octahedra tilt angles range from 30–53°. There are a spread of Tc–O bond distances ranging from 1.86–2.04 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.16–2.97 Å. In the second Bi3+ site, Bi3+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.19–2.87 Å. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Tc+5.50+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Tc+5.50+ and one Bi3+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Tc+5.50+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Tc+5.50+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Tc+5.50+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Tc+5.50+ and one Bi3+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Tc+5.50+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two Tc+5.50+ atoms. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two Tc+5.50+ atoms. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Tc+5.50+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Tc+5.50+ and one Bi3+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to two Tc+5.50+ atoms. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Tc+5.50+ atoms. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Tc+5.50+ atoms. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Tc+5.50+ and one Bi3+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Tc+5.50+ and one Bi3+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Tc+5.50+ and one Bi3+ atom. In the eighteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Tc+5.50+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Tc+5.50+ and one Bi3+ atom. In the twentieth O2- site, O2- is bonded in a bent 150 degrees geometry to two Tc+5.50+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Tc+5.50+ and one Bi3+ atom. In the twenty-second O2- site, O2- is bonded in a 2-coordinate geometry to two Tc+5.50+ and one Bi3+ atom. In the twenty-third O2- site, O2- is bonded in a bent 150 degrees geometry to two Tc+5.50+ atoms. In the twenty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Tc+5.50+ atoms. In the twenty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Tc+5.50+ atoms. In the twenty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Tc+5.50+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Tc+5.50+ and one Bi3+ atom. In the twenty-eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two Tc+5.50+ atoms. In the twenty-ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two Tc+5.50+ atoms. In the thirtieth O2- site, O2- is bonded in a bent 150 degrees geometry to two Tc+5.50+ atoms. In the thirty-first O2- site, O2- is bonded in a bent 150 degrees geometry to two Tc+5.50+ atoms. In the thirty-second O2- site, O2- is bonded in a 3-coordinate geometry to two Tc+5.50+ and one Bi3+ atom. In the thirty-third O2- site, O2- is bonded in a bent 150 degrees geometry to two Tc+5.50+ atoms. In the thirty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Tc+5.50+ and one Bi3+ atom. In the thirty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Tc+5.50+ atoms. In the thirty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Tc+5.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tc6BiO18 by Materials Project

Tc6BiO18 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are four inequivalent Tc+5.50+ sites. In the first Tc+5.50+ site, Tc+5.50+ is bonded to six O2- atoms to form corner-sharing TcO6 octahedra. The corner-sharing octahedra tilt angles range from 35–38°. There are a spread of Tc–O bond distances ranging from 1.87–1.95 Å. In the second Tc+5.50+ site, Tc+5.50+ is bonded to six O2- atoms to form corner-sharing TcO6 octahedra. The corner-sharing octahedra tilt angles range from 35–51°. There are a spread of Tc–O bond distances ranging from 1.85–2.00 Å. In the third Tc+5.50+ site, Tc+5.50+ is bonded to six O2- atoms to form corner-sharing TcO6 octahedra. The corner-sharing octahedra tilt angles range from 30–54°. There are a spread of Tc–O bond distances ranging from 1.86–2.02 Å. In the fourth Tc+5.50+ site, Tc+5.50+ is bonded to six O2- atoms to form corner-sharing TcO6 octahedra. The corner-sharing octahedra tilt angles range from 30–54°. There are a spread of Tc–O bond distances ranging from 1.87–2.05 Å. Bi3+ is bonded in a hexagonal planar geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.42–2.45 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Tc+5.50+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Tc+5.50+ and one Bi3+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Tc+5.50+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Tc+5.50+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Tc+5.50+ and one Bi3+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Tc+5.50+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Tc+5.50+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Tc+5.50+ and one Bi3+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two Tc+5.50+ atoms. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Tc+5.50+ atoms.

36 MATERIALS SCIENCE↗