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DOE OSTI2020

Materials Data on K5Na3Ta6Nb2O24 by Materials Project

K5Na3Ta6Nb2O24 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are five inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with four equivalent KO12 cuboctahedra, corners with eight NaO12 cuboctahedra, faces with two equivalent NaO12 cuboctahedra, faces with four KO12 cuboctahedra, faces with two equivalent NbO6 octahedra, and faces with six TaO6 octahedra. There are a spread of K–O bond distances ranging from 2.84–2.86 Å. In the second K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with four equivalent NaO12 cuboctahedra, corners with eight KO12 cuboctahedra, faces with two equivalent NaO12 cuboctahedra, faces with four KO12 cuboctahedra, faces with two equivalent NbO6 octahedra, and faces with six TaO6 octahedra. There are eight shorter (2.85 Å) and four longer (2.86 Å) K–O bond lengths. In the third K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with four equivalent NaO12 cuboctahedra, corners with eight KO12 cuboctahedra, faces with two equivalent NaO12 cuboctahedra, faces with four KO12 cuboctahedra, faces with two equivalent NbO6 octahedra, and faces with six TaO6 octahedra. There are eight shorter (2.85 Å) and four longer (2.86 Å) K–O bond lengths. In the fourth K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with four equivalent KO12 cuboctahedra, corners with eight NaO12 cuboctahedra, faces with six KO12 cuboctahedra, faces with two equivalent NbO6 octahedra, and faces with six TaO6 octahedra. There are four shorter (2.85 Å) and eight longer (2.86 Å) K–O bond lengths. In the fifth K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with four equivalent NaO12 cuboctahedra, corners with eight KO12 cuboctahedra, faces with two equivalent KO12 cuboctahedra, faces with four NaO12 cuboctahedra, faces with two equivalent NbO6 octahedra, and faces with six TaO6 octahedra. There are a spread of K–O bond distances ranging from 2.84–2.86 Å. There are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with twelve KO12 cuboctahedra, faces with two equivalent KO12 cuboctahedra, faces with four NaO12 cuboctahedra, faces with two equivalent NbO6 octahedra, and faces with six TaO6 octahedra. There are eight shorter (2.83 Å) and four longer (2.84 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with four equivalent NaO12 cuboctahedra, corners with eight KO12 cuboctahedra, faces with two equivalent NaO12 cuboctahedra, faces with four KO12 cuboctahedra, faces with two equivalent NbO6 octahedra, and faces with six TaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.83–2.85 Å. In the third Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with four equivalent NaO12 cuboctahedra, corners with eight KO12 cuboctahedra, faces with two equivalent NaO12 cuboctahedra, faces with four KO12 cuboctahedra, faces with two equivalent NbO6 octahedra, and faces with six TaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.83–2.85 Å. There are three inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra, faces with three NaO12 cuboctahedra, and faces with five KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are five shorter (2.01 Å) and one longer (2.02 Å) Ta–O bond lengths. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four TaO6 octahedra, faces with three NaO12 cuboctahedra, and faces with five KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Ta–O bond distances ranging from 2.00–2.02 Å. In the third Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four TaO6 octahedra, faces with three NaO12 cuboctahedra, and faces with five KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Ta–O bond distances ranging from 2.00–2.02 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four TaO6 octahedra, faces with three NaO12 cuboctahedra, and faces with five KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Nb–O bond distances ranging from 2.01–2.03 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two K1+, two Na1+, and two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to two K1+, two Na1+, and two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to two K1+, two Na1+, and two equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two K1+, two Na1+, and two equivalent Nb5+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to three K1+, one Na1+, and two equivalent Ta5+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to three K1+, one Na1+, and two equivalent Ta5+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to three K1+, one Na1+, and two equivalent Ta5+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to three K1+, one Na1+, and two equivalent Nb5+ atoms. In the ninth O2- site, O2- is bonded in a distorted linear geometry to two K1+, two Na1+, and two Ta5+ atoms. In the tenth O2- site, O2- is bonded in a distorted linear geometry to two K1+, two Na1+, one Ta5+, and one Nb5+ atom. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to three K1+, one Na1+, and two Ta5+ atoms. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to three K1+, one Na1+, one Ta5+, and one Nb5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to four K1+ and two Ta5+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to one K1+, three Na1+, and two Ta5+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted linear geometry to four K1+, one Ta5+, and one Nb5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted linear geometry to one K1+, three Na1+, one Ta5+, and one Nb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K5Na3Ta3Nb5O24 by Materials Project

K5Na3Ta3Nb5O24 is (Cubic) Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with four equivalent KO12 cuboctahedra, corners with eight NaO12 cuboctahedra, faces with two equivalent NaO12 cuboctahedra, faces with four KO12 cuboctahedra, faces with three TaO6 octahedra, and faces with five NbO6 octahedra. There are seven shorter (2.85 Å) and five longer (2.86 Å) K–O bond lengths. In the second K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with four equivalent NaO12 cuboctahedra, corners with eight KO12 cuboctahedra, faces with two equivalent NaO12 cuboctahedra, faces with four KO12 cuboctahedra, faces with three TaO6 octahedra, and faces with five NbO6 octahedra. There are eight shorter (2.85 Å) and four longer (2.86 Å) K–O bond lengths. In the third K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with four equivalent NaO12 cuboctahedra, corners with eight KO12 cuboctahedra, faces with two equivalent NaO12 cuboctahedra, faces with four KO12 cuboctahedra, faces with three TaO6 octahedra, and faces with five NbO6 octahedra. There are eight shorter (2.85 Å) and four longer (2.86 Å) K–O bond lengths. In the fourth K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with four equivalent KO12 cuboctahedra, corners with eight NaO12 cuboctahedra, faces with six KO12 cuboctahedra, faces with three TaO6 octahedra, and faces with five NbO6 octahedra. There are four shorter (2.85 Å) and eight longer (2.86 Å) K–O bond lengths. In the fifth K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with four equivalent NaO12 cuboctahedra, corners with eight KO12 cuboctahedra, faces with two equivalent KO12 cuboctahedra, faces with four NaO12 cuboctahedra, faces with three TaO6 octahedra, and faces with five NbO6 octahedra. There are ten shorter (2.85 Å) and two longer (2.86 Å) K–O bond lengths. There are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with twelve KO12 cuboctahedra, faces with two equivalent KO12 cuboctahedra, faces with four NaO12 cuboctahedra, faces with three TaO6 octahedra, and faces with five NbO6 octahedra. All Na–O bond lengths are 2.84 Å. In the second Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with four equivalent NaO12 cuboctahedra, corners with eight KO12 cuboctahedra, faces with two equivalent NaO12 cuboctahedra, faces with four KO12 cuboctahedra, faces with three TaO6 octahedra, and faces with five NbO6 octahedra. There are eight shorter (2.84 Å) and four longer (2.85 Å) Na–O bond lengths. In the third Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with four equivalent NaO12 cuboctahedra, corners with eight KO12 cuboctahedra, faces with two equivalent NaO12 cuboctahedra, faces with four KO12 cuboctahedra, faces with three TaO6 octahedra, and faces with five NbO6 octahedra. There are eight shorter (2.84 Å) and four longer (2.85 Å) Na–O bond lengths. There are three inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four TaO6 octahedra, faces with three NaO12 cuboctahedra, and faces with five KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Ta–O bond distances ranging from 2.00–2.02 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with four NbO6 octahedra, faces with three NaO12 cuboctahedra, and faces with five KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Ta–O bond distances ranging from 2.00–2.02 Å. In the third Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with four NbO6 octahedra, faces with three NaO12 cuboctahedra, and faces with five KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Ta–O bond distances ranging from 2.00–2.02 Å. There are five inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with four NbO6 octahedra, faces with three NaO12 cuboctahedra, and faces with five KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Nb–O bond distances ranging from 2.01–2.03 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with four NbO6 octahedra, faces with three NaO12 cuboctahedra, and faces with five KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.01 Å) and three longer (2.02 Å) Nb–O bond lengths. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four TaO6 octahedra, faces with three NaO12 cuboctahedra, and faces with five KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Nb–O bond distances ranging from 2.01–2.03 Å. In the fourth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with four NbO6 octahedra, faces with three NaO12 cuboctahedra, and faces with five KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.01 Å) and four longer (2.02 Å) Nb–O bond lengths. In the fifth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra, faces with three NaO12 cuboctahedra, and faces with five KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.01 Å) and three longer (2.02 Å) Nb–O bond lengths. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two K1+, two Na1+, and two Ta5+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to two K1+, two Na1+, one Ta5+, and one Nb5+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to two K1+, two Na1+, and two Nb5+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two K1+, two Na1+, and two Nb5+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to three K1+, one Na1+, and two Ta5+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to three K1+, one Na1+, one Ta5+, and one Nb5+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to three K1+, one Na1+, and two Nb5+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to three K1+, one Na1+, and two Nb5+ atoms. In the ninth O2- site, O2- is bonded in a distorted linear geometry to two K1+, two Na1+, one Ta5+, and one Nb5+ atom. In the tenth O2- site, O2- is bonded in a distorted linear geometry to two K1+, two Na1+, one Ta5+, and one Nb5+ atom. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to three K1+, one Na1+, one Ta5+, and one Nb5+ atom. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to three K1+, one Na1+, one Ta5+, and one Nb5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to two K1+, two Na1+, one Ta5+, and one Nb5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to two K1+, two Na1+, and two Nb5+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted linear geometry to three K1+, one Na1+, one Ta5+, and one Nb5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted linear geometry to three K1+, one Na1+, and two Nb5+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted linear geometry to four K1+ and two Ta5+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted linear geometry to one K1+, three Na1+, and two Ta5+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted linear geometry to four K1+ and two Nb5+ atoms. In the twentieth O2- site, O2- is bonded in a distorted linear geometry to one K1+, three Na1+, and two Nb5+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted linear geometry to four K1+, one Ta5+, and one Nb5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted linear geometry to one K1+, three Na1+, one Ta5+, and one Nb5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted linear geometry to four K1+ and two Nb5+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted linear geometry to one K1+, three Na1+, and two Nb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K5Na3Ta4Nb4O24 by Materials Project

K5Na3Ta4Nb4O24 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with four equivalent KO12 cuboctahedra, corners with eight equivalent NaO12 cuboctahedra, faces with two equivalent NaO12 cuboctahedra, faces with four equivalent KO12 cuboctahedra, faces with four TaO6 octahedra, and faces with four NbO6 octahedra. There are three shorter (2.84 Å) and nine longer (2.85 Å) K–O bond lengths. In the second K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with four equivalent NaO12 cuboctahedra, corners with eight KO12 cuboctahedra, faces with two equivalent NaO12 cuboctahedra, faces with four KO12 cuboctahedra, faces with four TaO6 octahedra, and faces with four NbO6 octahedra. There are four shorter (2.84 Å) and eight longer (2.85 Å) K–O bond lengths. In the third K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with four equivalent KO12 cuboctahedra, corners with eight equivalent NaO12 cuboctahedra, faces with six KO12 cuboctahedra, faces with four TaO6 octahedra, and faces with four NbO6 octahedra. There are one shorter (2.84 Å) and eleven longer (2.85 Å) K–O bond lengths. In the fourth K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with four equivalent NaO12 cuboctahedra, corners with eight equivalent KO12 cuboctahedra, faces with two equivalent KO12 cuboctahedra, faces with four equivalent NaO12 cuboctahedra, faces with four TaO6 octahedra, and faces with four NbO6 octahedra. There are eight shorter (2.84 Å) and four longer (2.85 Å) K–O bond lengths. There are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with twelve KO12 cuboctahedra, faces with two equivalent KO12 cuboctahedra, faces with four equivalent NaO12 cuboctahedra, faces with four TaO6 octahedra, and faces with four NbO6 octahedra. All Na–O bond lengths are 2.84 Å. In the second Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with four equivalent NaO12 cuboctahedra, corners with eight KO12 cuboctahedra, faces with two equivalent NaO12 cuboctahedra, faces with four KO12 cuboctahedra, faces with four TaO6 octahedra, and faces with four NbO6 octahedra. There are eleven shorter (2.84 Å) and one longer (2.85 Å) Na–O bond lengths. There are three inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra, faces with three NaO12 cuboctahedra, and faces with five KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Ta–O bond distances ranging from 2.00–2.02 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with four equivalent NbO6 octahedra, faces with three NaO12 cuboctahedra, and faces with five KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Ta–O bond distances ranging from 2.00–2.02 Å. In the third Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with four NbO6 octahedra, faces with three NaO12 cuboctahedra, and faces with five KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.00 Å) and three longer (2.01 Å) Ta–O bond lengths. There are three inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four TaO6 octahedra, faces with three NaO12 cuboctahedra, and faces with five KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Nb–O bond distances ranging from 2.01–2.03 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four equivalent TaO6 octahedra, faces with three NaO12 cuboctahedra, and faces with five KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are one shorter (2.00 Å) and five longer (2.02 Å) Nb–O bond lengths. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra, faces with three NaO12 cuboctahedra, and faces with five KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are five shorter (2.01 Å) and one longer (2.02 Å) Nb–O bond lengths. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two K1+, two Na1+, and two Ta5+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to two K1+, two Na1+, one Ta5+, and one Nb5+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to two K1+, two Na1+, one Ta5+, and one Nb5+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two K1+, two Na1+, and two Nb5+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to three K1+, one Na1+, and two Ta5+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to three K1+, one Na1+, one Ta5+, and one Nb5+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to three K1+, one Na1+, one Ta5+, and one Nb5+ atom. In the eighth O2- site, O2- is bonded in a distorted linear geometry to three K1+, one Na1+, and two Nb5+ atoms. In the ninth O2- site, O2- is bonded in a distorted linear geometry to four K1+ and two Ta5+ atoms. In the tenth O2- site, O2- is bonded in a distorted linear geometry to one K1+, three Na1+, and two Ta5+ atoms. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to four K1+, one Ta5+, and one Nb5+ atom. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to one K1+, three Na1+, one Ta5+, and one Nb5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to four K1+ and two Nb5+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to one K1+, three Na1+, and two Nb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaMn2Si by Materials Project

TaMn2Si crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two TaMn2Si ribbons oriented in the (1, 0, 0) direction. Ta is bonded in a linear geometry to two equivalent Mn atoms. Both Ta–Mn bond lengths are 2.32 Å. Mn is bonded in a linear geometry to one Ta and one Si atom. The Mn–Si bond length is 2.37 Å. Si is bonded in a linear geometry to two equivalent Mn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta3NbV4O20 by Materials Project

Ta3NbV4O20 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra and corners with four VO4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Ta–O bond distances ranging from 1.92–2.07 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent NbO6 octahedra and corners with four VO4 tetrahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Ta–O bond distances ranging from 1.94–2.05 Å. In the third Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra and corners with four VO4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Ta–O bond distances ranging from 1.92–2.07 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent TaO6 octahedra and corners with four VO4 tetrahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Nb–O bond distances ranging from 1.91–2.10 Å. There are four inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one NbO6 octahedra and corners with three TaO6 octahedra. The corner-sharing octahedra tilt angles range from 14–21°. There are a spread of V–O bond distances ranging from 1.72–1.76 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one NbO6 octahedra and corners with three TaO6 octahedra. The corner-sharing octahedra tilt angles range from 14–20°. There are a spread of V–O bond distances ranging from 1.72–1.76 Å. In the third V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four TaO6 octahedra. The corner-sharing octahedra tilt angles range from 14–20°. There are a spread of V–O bond distances ranging from 1.72–1.76 Å. In the fourth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two TaO6 octahedra and corners with two equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 14–21°. There are a spread of V–O bond distances ranging from 1.71–1.77 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Nb5+ and one V5+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Ta5+ and one V5+ atom. In the third O2- site, O2- is bonded in a linear geometry to one Ta5+ and one V5+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to one Ta5+ and one V5+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Nb5+ and one V5+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to one Ta5+ and one V5+ atom. In the seventh O2- site, O2- is bonded in a linear geometry to one Ta5+ and one V5+ atom. In the eighth O2- site, O2- is bonded in a linear geometry to one Ta5+ and one V5+ atom. In the ninth O2- site, O2- is bonded in a linear geometry to one Ta5+ and one Nb5+ atom. In the tenth O2- site, O2- is bonded in a linear geometry to two Ta5+ atoms. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Ta5+ and one V5+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one V5+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ta5+ and one V5+ atom. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ta5+ and one V5+ atom.

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Materials Data on TaCr2Re by Materials Project

TaCr2Re crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two TaCr2Re ribbons oriented in the (1, 0, 0) direction. Ta is bonded in a linear geometry to two equivalent Cr atoms. Both Ta–Cr bond lengths are 2.26 Å. Cr is bonded in a linear geometry to one Ta and one Re atom. The Cr–Re bond length is 2.45 Å. Re is bonded in a linear geometry to two equivalent Cr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta3C by Materials Project

Ta3C is Uranium Silicide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ta is bonded in a distorted see-saw-like geometry to four equivalent C atoms. There are two shorter (2.72 Å) and two longer (2.83 Å) Ta–C bond lengths. C is bonded to twelve equivalent Ta atoms to form a mixture of face and corner-sharing CTa12 cuboctahedra.

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Materials Data on TbTa3O9 by Materials Project

TbTa3O9 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Tb3+ is bonded to twelve O2- atoms to form TbO12 cuboctahedra that share corners with three equivalent TbO12 cuboctahedra, faces with two equivalent TbO12 cuboctahedra, and faces with eight TaO6 octahedra. There are a spread of Tb–O bond distances ranging from 2.52–2.89 Å. There are three inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and faces with three equivalent TbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–18°. There are a spread of Ta–O bond distances ranging from 1.93–2.05 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and faces with two equivalent TbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–15°. There is two shorter (1.97 Å) and four longer (1.99 Å) Ta–O bond length. In the third Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and faces with three equivalent TbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–18°. There are a spread of Ta–O bond distances ranging from 1.91–2.08 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Tb3+ and two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Tb3+ and two Ta5+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Tb3+ and two Ta5+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent Tb3+ and two Ta5+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the sixth O2- site, O2- is bonded in a linear geometry to two Ta5+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Tb3+ and two Ta5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaPb3 by Materials Project

TaPb3 is Uranium Silicide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ta is bonded to twelve equivalent Pb atoms to form TaPb12 cuboctahedra that share corners with six equivalent TaPb12 cuboctahedra, corners with twelve equivalent PbTa4Pb8 cuboctahedra, edges with eighteen equivalent PbTa4Pb8 cuboctahedra, faces with eight equivalent TaPb12 cuboctahedra, and faces with twelve equivalent PbTa4Pb8 cuboctahedra. There are six shorter (3.31 Å) and six longer (3.33 Å) Ta–Pb bond lengths. Pb is bonded to four equivalent Ta and eight equivalent Pb atoms to form distorted PbTa4Pb8 cuboctahedra that share corners with four equivalent TaPb12 cuboctahedra, corners with fourteen equivalent PbTa4Pb8 cuboctahedra, edges with six equivalent TaPb12 cuboctahedra, edges with twelve equivalent PbTa4Pb8 cuboctahedra, faces with four equivalent TaPb12 cuboctahedra, and faces with sixteen equivalent PbTa4Pb8 cuboctahedra. There are a spread of Pb–Pb bond distances ranging from 3.18–3.43 Å.

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DOE OSTI2020

Materials Data on Ba4Ta10CoO30 by Materials Project

Ba4Ta10CoO30 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–2.89 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to thirteen O2- atoms. There are a spread of Ba–O bond distances ranging from 2.86–3.26 Å. In the third Ba2+ site, Ba2+ is bonded in a 2-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.02 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are two shorter (2.74 Å) and four longer (2.84 Å) Ba–O bond lengths. There are three inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 4–35°. There is four shorter (1.98 Å) and two longer (1.99 Å) Ta–O bond length. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 3–43°. There are a spread of Ta–O bond distances ranging from 1.95–2.09 Å. In the third Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 6–39°. There are a spread of Ta–O bond distances ranging from 1.93–2.08 Å. Co2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are four shorter (2.20 Å) and two longer (2.24 Å) Co–O bond lengths. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Ta5+ and one Co2+ atom. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, two equivalent Ta5+, and one Co2+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ba2+ and two Ta5+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+ and two equivalent Ta5+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one Ba2+ and two equivalent Ta5+ atoms. In the seventh O2- site, O2- is bonded in a linear geometry to two Ba2+ and two equivalent Ta5+ atoms. In the eighth O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and two equivalent Ta5+ atoms. In the tenth O2- site, O2- is bonded in a linear geometry to one Ba2+ and two Ta5+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ba2+ and two Ta5+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+ and two equivalent Ta5+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on TaAlRe2 by Materials Project

TaRe2Al crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two TaRe2Al ribbons oriented in the (1, 0, 0) direction. Ta is bonded in a linear geometry to two equivalent Re atoms. Both Ta–Re bond lengths are 2.28 Å. Re is bonded in a linear geometry to one Ta and one Al atom. The Re–Al bond length is 2.49 Å. Al is bonded in a linear geometry to two equivalent Re atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaV by Materials Project

TaV crystallizes in the orthorhombic Cmmm space group. The structure is two-dimensional and consists of two TaV sheets oriented in the (0, 1, 0) direction. Ta is bonded in a 8-coordinate geometry to four equivalent V atoms. All Ta–V bond lengths are 2.70 Å. V is bonded in a 8-coordinate geometry to four equivalent Ta atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaNbRe2 by Materials Project

TaNbRe2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two TaNbRe2 ribbons oriented in the (1, 0, 0) direction. Ta is bonded in a linear geometry to two equivalent Re atoms. Both Ta–Re bond lengths are 2.30 Å. Nb is bonded in a linear geometry to two equivalent Re atoms. Both Nb–Re bond lengths are 2.29 Å. Re is bonded in a linear geometry to one Ta and one Nb atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaMn2V by Materials Project

TaVMn2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two TaVMn2 ribbons oriented in the (0, 1, 0) direction. Ta is bonded in a linear geometry to two equivalent Mn atoms. Both Ta–Mn bond lengths are 2.33 Å. V is bonded in a linear geometry to two equivalent Mn atoms. Both V–Mn bond lengths are 2.80 Å. Mn is bonded in a linear geometry to one Ta and one V atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaVMo2 by Materials Project

TaVMo2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two TaVMo2 ribbons oriented in the (1, 0, 0) direction. Ta is bonded in a linear geometry to two equivalent Mo atoms. Both Ta–Mo bond lengths are 2.31 Å. V is bonded in a linear geometry to two equivalent Mo atoms. Both V–Mo bond lengths are 2.24 Å. Mo is bonded in a linear geometry to one Ta and one V atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaV2Re by Materials Project

TaV2Re crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two TaV2Re ribbons oriented in the (1, 0, 0) direction. Ta is bonded in a linear geometry to two equivalent V atoms. Both Ta–V bond lengths are 2.26 Å. V is bonded in a linear geometry to one Ta and one Re atom. The V–Re bond length is 2.21 Å. Re is bonded in a linear geometry to two equivalent V atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaSiRu2 by Materials Project

TaRu2Si is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ta is bonded in a body-centered cubic geometry to eight equivalent Ru atoms. All Ta–Ru bond lengths are 2.66 Å. Ru is bonded in a body-centered cubic geometry to four equivalent Ta and four equivalent Si atoms. All Ru–Si bond lengths are 2.66 Å. Si is bonded in a distorted body-centered cubic geometry to eight equivalent Ru atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YTaOs2 by Materials Project

YTaOs2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two YTaOs2 ribbons oriented in the (1, 0, 0) direction. Y is bonded in a linear geometry to two equivalent Os atoms. Both Y–Os bond lengths are 2.66 Å. Ta is bonded in a linear geometry to two equivalent Os atoms. Both Ta–Os bond lengths are 2.29 Å. Os is bonded in a linear geometry to one Y and one Ta atom.

36 MATERIALS SCIENCE↗