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DOE OSTI2020

Materials Data on Ta11(NiSe4)2 by Materials Project

Ta11Ni2Se8 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are six inequivalent Ta sites. In the first Ta site, Ta is bonded in a 5-coordinate geometry to two equivalent Ni and three Se atoms. Both Ta–Ni bond lengths are 2.54 Å. There are one shorter (2.56 Å) and two longer (2.72 Å) Ta–Se bond lengths. In the second Ta site, Ta is bonded in a 5-coordinate geometry to one Ni and four Se atoms. The Ta–Ni bond length is 2.82 Å. There are two shorter (2.63 Å) and two longer (2.68 Å) Ta–Se bond lengths. In the third Ta site, Ta is bonded in a 5-coordinate geometry to two equivalent Ni and three Se atoms. Both Ta–Ni bond lengths are 2.56 Å. There are one shorter (2.68 Å) and two longer (2.72 Å) Ta–Se bond lengths. In the fourth Ta site, Ta is bonded in a 5-coordinate geometry to one Ni and four Se atoms. The Ta–Ni bond length is 2.84 Å. There are a spread of Ta–Se bond distances ranging from 2.62–2.81 Å. In the fifth Ta site, Ta is bonded in a 5-coordinate geometry to two equivalent Ni and three Se atoms. Both Ta–Ni bond lengths are 2.50 Å. There are one shorter (2.62 Å) and two longer (2.74 Å) Ta–Se bond lengths. In the sixth Ta site, Ta is bonded in a distorted square co-planar geometry to two equivalent Ni and two equivalent Se atoms. Both Ta–Ni bond lengths are 2.78 Å. Both Ta–Se bond lengths are 2.73 Å. Ni is bonded in a 9-coordinate geometry to nine Ta atoms. There are four inequivalent Se sites. In the first Se site, Se is bonded in a distorted T-shaped geometry to three Ta atoms. In the second Se site, Se is bonded in a 6-coordinate geometry to six Ta atoms. In the third Se site, Se is bonded in a 5-coordinate geometry to five Ta atoms. In the fourth Se site, Se is bonded in a 4-coordinate geometry to four Ta atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba8LiTa7O24 by Materials Project

LiBa8Ta7O24 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent TaO6 octahedra, faces with four BaO12 cuboctahedra, and a faceface with one TaO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are three shorter (2.02 Å) and three longer (2.37 Å) Li–O bond lengths. There are eight inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, and faces with eight TaO6 octahedra. There are three shorter (2.93 Å) and nine longer (2.95 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.34 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with three equivalent BaO12 cuboctahedra, a faceface with one LiO6 octahedra, and faces with seven TaO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.78–3.05 Å. In the fourth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, and faces with eight TaO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.86–2.95 Å. In the fifth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent LiO6 octahedra, faces with six BaO12 cuboctahedra, and faces with seven TaO6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of Ba–O bond distances ranging from 2.74–3.11 Å. In the sixth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, corners with three equivalent TaO6 octahedra, faces with seven BaO12 cuboctahedra, and faces with seven TaO6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Ba–O bond distances ranging from 2.85–2.98 Å. In the seventh Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with three equivalent BaO12 cuboctahedra, faces with three equivalent LiO6 octahedra, and faces with five TaO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.95–3.07 Å. In the eighth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent TaO6 octahedra, faces with seven BaO12 cuboctahedra, and faces with seven TaO6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Ba–O bond distances ranging from 2.82–3.07 Å. There are seven inequivalent Ta+4.43+ sites. In the first Ta+4.43+ site, Ta+4.43+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and faces with seven BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–5°. There are three shorter (2.01 Å) and three longer (2.07 Å) Ta–O bond lengths. In the second Ta+4.43+ site, Ta+4.43+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent TaO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one TaO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are three shorter (2.06 Å) and three longer (2.09 Å) Ta–O bond lengths. In the third Ta+4.43+ site, Ta+4.43+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent TaO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one TaO6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are three shorter (2.06 Å) and three longer (2.10 Å) Ta–O bond lengths. In the fourth Ta+4.43+ site, Ta+4.43+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with three equivalent TaO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are three shorter (1.92 Å) and three longer (2.17 Å) Ta–O bond lengths. In the fifth Ta+4.43+ site, Ta+4.43+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–2°. All Ta–O bond lengths are 2.06 Å. In the sixth Ta+4.43+ site, Ta+4.43+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are three shorter (2.04 Å) and three longer (2.06 Å) Ta–O bond lengths. In the seventh Ta+4.43+ site, Ta+4.43+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with three equivalent LiO6 octahedra, corners with three equivalent TaO6 octahedra, and faces with five BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–5°. There are three shorter (1.92 Å) and three longer (2.16 Å) Ta–O bond lengths. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to one Li1+, four Ba2+, and one Ta+4.43+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Ta+4.43+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Ta+4.43+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Ta+4.43+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Ta+4.43+ atoms. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ta+4.43+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Ta+4.43+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to one Li1+, four Ba2+, and one Ta+4.43+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba8Ta7O24 by Materials Project

Ba8Ta7O24 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are eight inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, and faces with eight TaO6 octahedra. There are three shorter (2.88 Å) and nine longer (2.96 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are three shorter (2.78 Å) and six longer (3.02 Å) Ba–O bond lengths. In the third Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.63–3.27 Å. In the fourth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, and faces with eight TaO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.82–2.98 Å. In the fifth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, and faces with seven TaO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.69–3.11 Å. In the sixth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, corners with three equivalent TaO6 octahedra, faces with four BaO12 cuboctahedra, and faces with seven TaO6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are a spread of Ba–O bond distances ranging from 2.88–2.96 Å. In the seventh Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, faces with three equivalent BaO12 cuboctahedra, and faces with five TaO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.89–3.15 Å. In the eighth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent TaO6 octahedra, faces with seven BaO12 cuboctahedra, and faces with seven TaO6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Ba–O bond distances ranging from 2.84–3.06 Å. There are seven inequivalent Ta+4.57+ sites. In the first Ta+4.57+ site, Ta+4.57+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and faces with four BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–8°. There are three shorter (1.96 Å) and three longer (2.10 Å) Ta–O bond lengths. In the second Ta+4.57+ site, Ta+4.57+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent TaO6 octahedra, faces with six BaO12 cuboctahedra, and a faceface with one TaO6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are three shorter (2.05 Å) and three longer (2.09 Å) Ta–O bond lengths. In the third Ta+4.57+ site, Ta+4.57+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent TaO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one TaO6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are three shorter (2.07 Å) and three longer (2.10 Å) Ta–O bond lengths. In the fourth Ta+4.57+ site, Ta+4.57+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with three equivalent TaO6 octahedra and faces with seven BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 7°. There are three shorter (1.88 Å) and three longer (2.26 Å) Ta–O bond lengths. In the fifth Ta+4.57+ site, Ta+4.57+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 2°. There are three shorter (2.05 Å) and three longer (2.06 Å) Ta–O bond lengths. In the sixth Ta+4.57+ site, Ta+4.57+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–7°. There are three shorter (2.00 Å) and three longer (2.10 Å) Ta–O bond lengths. In the seventh Ta+4.57+ site, Ta+4.57+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with three equivalent TaO6 octahedra and faces with two BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 8°. There are three shorter (1.88 Å) and three longer (2.22 Å) Ta–O bond lengths. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one Ta+4.57+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+ and two Ta+4.57+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Ta+4.57+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Ta+4.57+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Ta+4.57+ atoms. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ta+4.57+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Ta+4.57+ atoms. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one Ta+4.57+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta11(SiSe4)2 by Materials Project

Ta11(SiSe4)2 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are six inequivalent Ta sites. In the first Ta site, Ta is bonded in a 5-coordinate geometry to two equivalent Si and three Se atoms. Both Ta–Si bond lengths are 2.58 Å. There are one shorter (2.67 Å) and two longer (2.73 Å) Ta–Se bond lengths. In the second Ta site, Ta is bonded in a 5-coordinate geometry to two equivalent Si and three Se atoms. Both Ta–Si bond lengths are 2.57 Å. There are one shorter (2.55 Å) and two longer (2.72 Å) Ta–Se bond lengths. In the third Ta site, Ta is bonded in a 5-coordinate geometry to one Si and four Se atoms. The Ta–Si bond length is 2.79 Å. There are two shorter (2.64 Å) and two longer (2.71 Å) Ta–Se bond lengths. In the fourth Ta site, Ta is bonded in a distorted square co-planar geometry to two equivalent Si and two equivalent Se atoms. Both Ta–Si bond lengths are 2.74 Å. Both Ta–Se bond lengths are 2.78 Å. In the fifth Ta site, Ta is bonded in a 5-coordinate geometry to two equivalent Si and three Se atoms. Both Ta–Si bond lengths are 2.55 Å. There are one shorter (2.66 Å) and two longer (2.70 Å) Ta–Se bond lengths. In the sixth Ta site, Ta is bonded in a 5-coordinate geometry to one Si and four Se atoms. The Ta–Si bond length is 2.76 Å. There are a spread of Ta–Se bond distances ranging from 2.62–2.81 Å. Si is bonded in a 9-coordinate geometry to nine Ta atoms. There are four inequivalent Se sites. In the first Se site, Se is bonded in a 5-coordinate geometry to five Ta atoms. In the second Se site, Se is bonded in a 4-coordinate geometry to four Ta atoms. In the third Se site, Se is bonded in a 6-coordinate geometry to six Ta atoms. In the fourth Se site, Se is bonded in a distorted T-shaped geometry to three Ta atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta2Co by Materials Project

Ta2Co crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are five inequivalent Ta sites. In the first Ta site, Ta is bonded to six Ta and six equivalent Co atoms to form TaTa6Co6 cuboctahedra that share corners with eighteen equivalent CoTa9Co3 cuboctahedra, edges with eighteen TaTa6Co6 cuboctahedra, faces with six equivalent CoTa9Co3 cuboctahedra, and faces with fourteen TaTa6Co6 cuboctahedra. All Ta–Ta bond lengths are 2.84 Å. All Ta–Co bond lengths are 2.87 Å. In the second Ta site, Ta is bonded to eight Ta and four equivalent Co atoms to form distorted TaTa8Co4 cuboctahedra that share corners with twelve TaTa8Co4 cuboctahedra, edges with eight equivalent CoTa9Co3 cuboctahedra, edges with sixteen TaTa6Co6 cuboctahedra, faces with eight equivalent CoTa9Co3 cuboctahedra, and faces with ten TaTa6Co6 cuboctahedra. There are four shorter (2.81 Å) and two longer (2.99 Å) Ta–Ta bond lengths. All Ta–Co bond lengths are 2.77 Å. In the third Ta site, Ta is bonded to eight Ta and four equivalent Co atoms to form distorted TaTa8Co4 cuboctahedra that share corners with twelve TaTa8Co4 cuboctahedra, edges with eight equivalent CoTa9Co3 cuboctahedra, edges with sixteen TaTa6Co6 cuboctahedra, faces with eight equivalent CoTa9Co3 cuboctahedra, and faces with ten TaTa6Co6 cuboctahedra. All Ta–Co bond lengths are 2.77 Å. In the fourth Ta site, Ta is bonded to eight Ta and four equivalent Co atoms to form distorted TaTa8Co4 cuboctahedra that share corners with twelve TaTa8Co4 cuboctahedra, edges with eight equivalent CoTa9Co3 cuboctahedra, edges with sixteen TaTa6Co6 cuboctahedra, faces with eight equivalent CoTa9Co3 cuboctahedra, and faces with ten TaTa6Co6 cuboctahedra. There are four shorter (2.81 Å) and two longer (2.99 Å) Ta–Ta bond lengths. All Ta–Co bond lengths are 2.77 Å. In the fifth Ta site, Ta is bonded to eight Ta and four equivalent Co atoms to form distorted TaTa8Co4 cuboctahedra that share corners with twelve TaTa8Co4 cuboctahedra, edges with eight equivalent CoTa9Co3 cuboctahedra, edges with sixteen TaTa6Co6 cuboctahedra, faces with eight equivalent CoTa9Co3 cuboctahedra, and faces with ten TaTa6Co6 cuboctahedra. There are two shorter (2.81 Å) and one longer (2.99 Å) Ta–Ta bond lengths. All Ta–Co bond lengths are 2.77 Å. Co is bonded to nine Ta and three equivalent Co atoms to form distorted CoTa9Co3 cuboctahedra that share corners with nine equivalent TaTa6Co6 cuboctahedra, corners with nine equivalent CoTa9Co3 cuboctahedra, edges with six equivalent CoTa9Co3 cuboctahedra, edges with twelve TaTa8Co4 cuboctahedra, faces with five equivalent CoTa9Co3 cuboctahedra, and faces with fifteen TaTa6Co6 cuboctahedra. All Co–Co bond lengths are 2.87 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta10Si2MoSe8 by Materials Project

Ta10MoSi2Se8 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are five inequivalent Ta sites. In the first Ta site, Ta is bonded in a 5-coordinate geometry to two equivalent Si and three Se atoms. Both Ta–Si bond lengths are 2.55 Å. There are one shorter (2.65 Å) and two longer (2.70 Å) Ta–Se bond lengths. In the second Ta site, Ta is bonded in a 7-coordinate geometry to two equivalent Mo, two equivalent Si, and three Se atoms. Both Ta–Mo bond lengths are 2.91 Å. Both Ta–Si bond lengths are 2.56 Å. There are one shorter (2.66 Å) and two longer (2.71 Å) Ta–Se bond lengths. In the third Ta site, Ta is bonded in a 5-coordinate geometry to one Si and four Se atoms. The Ta–Si bond length is 2.76 Å. There are a spread of Ta–Se bond distances ranging from 2.63–2.82 Å. In the fourth Ta site, Ta is bonded in a 7-coordinate geometry to two equivalent Mo, two equivalent Si, and three Se atoms. Both Ta–Mo bond lengths are 2.89 Å. Both Ta–Si bond lengths are 2.56 Å. There are one shorter (2.55 Å) and two longer (2.69 Å) Ta–Se bond lengths. In the fifth Ta site, Ta is bonded in a 5-coordinate geometry to one Si and four Se atoms. The Ta–Si bond length is 2.78 Å. There are two shorter (2.64 Å) and two longer (2.72 Å) Ta–Se bond lengths. Mo is bonded to eight Ta, two equivalent Si, and two equivalent Se atoms to form face-sharing MoTa8Si2Se2 cuboctahedra. Both Mo–Si bond lengths are 2.72 Å. Both Mo–Se bond lengths are 2.74 Å. Si is bonded in a 9-coordinate geometry to eight Ta and one Mo atom. There are four inequivalent Se sites. In the first Se site, Se is bonded in a 4-coordinate geometry to four Ta atoms. In the second Se site, Se is bonded in a distorted T-shaped geometry to three Ta atoms. In the third Se site, Se is bonded in a 6-coordinate geometry to six Ta atoms. In the fourth Se site, Se is bonded in a 5-coordinate geometry to four Ta and one Mo atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta7(Te12I5)2 by Materials Project

Ta7(Te12I5)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Ta7(Te12I5)2 sheet oriented in the (0, -1, 2) direction. there are four inequivalent Ta+4.86+ sites. In the first Ta+4.86+ site, Ta+4.86+ is bonded in a 8-coordinate geometry to eight Te1- atoms. There are six shorter (2.88 Å) and two longer (2.89 Å) Ta–Te bond lengths. In the second Ta+4.86+ site, Ta+4.86+ is bonded in a 8-coordinate geometry to eight Te1- atoms. There are three shorter (2.87 Å) and five longer (2.88 Å) Ta–Te bond lengths. In the third Ta+4.86+ site, Ta+4.86+ is bonded in a 8-coordinate geometry to eight Te1- atoms. There are a spread of Ta–Te bond distances ranging from 2.87–2.89 Å. In the fourth Ta+4.86+ site, Ta+4.86+ is bonded in an octahedral geometry to six I1- atoms. There are a spread of Ta–I bond distances ranging from 2.74–2.79 Å. There are twelve inequivalent Te1- sites. In the first Te1- site, Te1- is bonded in a 2-coordinate geometry to two equivalent Ta+4.86+ atoms. In the second Te1- site, Te1- is bonded in a 3-coordinate geometry to two equivalent Ta+4.86+ and one I1- atom. The Te–I bond length is 3.26 Å. In the third Te1- site, Te1- is bonded in a 3-coordinate geometry to two equivalent Ta+4.86+ and one I1- atom. The Te–I bond length is 3.33 Å. In the fourth Te1- site, Te1- is bonded in a 2-coordinate geometry to two equivalent Ta+4.86+ atoms. In the fifth Te1- site, Te1- is bonded in a 3-coordinate geometry to two Ta+4.86+ and one I1- atom. The Te–I bond length is 3.25 Å. In the sixth Te1- site, Te1- is bonded in a 2-coordinate geometry to two Ta+4.86+ atoms. In the seventh Te1- site, Te1- is bonded in a 2-coordinate geometry to two Ta+4.86+ atoms. In the eighth Te1- site, Te1- is bonded in a 3-coordinate geometry to two Ta+4.86+ and one I1- atom. The Te–I bond length is 3.48 Å. In the ninth Te1- site, Te1- is bonded in a 2-coordinate geometry to two Ta+4.86+ atoms. In the tenth Te1- site, Te1- is bonded in a 5-coordinate geometry to two Ta+4.86+ atoms. In the eleventh Te1- site, Te1- is bonded in a 3-coordinate geometry to two Ta+4.86+ and one I1- atom. The Te–I bond length is 3.48 Å. In the twelfth Te1- site, Te1- is bonded in a 3-coordinate geometry to two Ta+4.86+ and one I1- atom. The Te–I bond length is 3.22 Å. There are five inequivalent I1- sites. In the first I1- site, I1- is bonded in a 2-coordinate geometry to two Te1- atoms. In the second I1- site, I1- is bonded in a 2-coordinate geometry to two Te1- atoms. In the third I1- site, I1- is bonded in a single-bond geometry to one Ta+4.86+ atom. In the fourth I1- site, I1- is bonded in a distorted single-bond geometry to one Ta+4.86+ and one Te1- atom. In the fifth I1- site, I1- is bonded in a distorted single-bond geometry to one Ta+4.86+ and one Te1- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaTa4O8 by Materials Project

NaTa4O8 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.40–2.62 Å. In the second Na1+ site, Na1+ is bonded to eight O2- atoms to form distorted NaO8 hexagonal bipyramids that share edges with four equivalent TaO6 octahedra and edges with four equivalent TaO6 pentagonal pyramids. There are a spread of Na–O bond distances ranging from 2.39–2.61 Å. In the third Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.63 Å. There are six inequivalent Ta+3.75+ sites. In the first Ta+3.75+ site, Ta+3.75+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Ta–O bond lengths are 2.02 Å. In the second Ta+3.75+ site, Ta+3.75+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Ta–O bond lengths are 2.03 Å. In the third Ta+3.75+ site, Ta+3.75+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Ta–O bond lengths are 2.03 Å. In the fourth Ta+3.75+ site, Ta+3.75+ is bonded to six O2- atoms to form distorted TaO6 pentagonal pyramids that share corners with two equivalent TaO6 pentagonal pyramids, an edgeedge with one NaO8 hexagonal bipyramid, an edgeedge with one TaO6 octahedra, and an edgeedge with one TaO6 pentagonal pyramid. There are a spread of Ta–O bond distances ranging from 1.98–2.20 Å. In the fifth Ta+3.75+ site, Ta+3.75+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Ta–O bond lengths are 2.02 Å. In the sixth Ta+3.75+ site, Ta+3.75+ is bonded to six O2- atoms to form distorted TaO6 octahedra that share corners with two equivalent TaO6 octahedra, an edgeedge with one NaO8 hexagonal bipyramid, an edgeedge with one TaO6 octahedra, and an edgeedge with one TaO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 32–65°. There are a spread of Ta–O bond distances ranging from 1.96–2.17 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ta+3.75+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+ and two equivalent Ta+3.75+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+ and three Ta+3.75+ atoms. In the fourth O2- site, O2- is bonded to two Na1+ and two equivalent Ta+3.75+ atoms to form a mixture of distorted edge and corner-sharing ONa2Ta2 tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+ and three Ta+3.75+ atoms. In the sixth O2- site, O2- is bonded to two Na1+ and two equivalent Ta+3.75+ atoms to form a mixture of distorted edge and corner-sharing ONa2Ta2 trigonal pyramids. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+ and three Ta+3.75+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+ and two equivalent Ta+3.75+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta24Ti5Se48 by Materials Project

Ti5Ta24Se48 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six Se2- atoms to form TiSe6 octahedra that share corners with twelve TaSe6 pentagonal pyramids and a faceface with one TaSe6 pentagonal pyramid. There are three shorter (2.52 Å) and three longer (2.68 Å) Ti–Se bond lengths. In the second Ti4+ site, Ti4+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent Se2- atoms. All Ti–Se bond lengths are 2.46 Å. In the third Ti4+ site, Ti4+ is bonded to six equivalent Se2- atoms to form TiSe6 octahedra that share corners with twelve TaSe6 pentagonal pyramids and faces with two equivalent TaSe6 pentagonal pyramids. All Ti–Se bond lengths are 2.57 Å. There are six inequivalent Ta+3.17+ sites. In the first Ta+3.17+ site, Ta+3.17+ is bonded to six Se2- atoms to form distorted TaSe6 pentagonal pyramids that share a cornercorner with one TiSe6 octahedra, corners with two equivalent TaSe6 octahedra, and edges with four TaSe6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 47–50°. There are a spread of Ta–Se bond distances ranging from 2.62–2.67 Å. In the second Ta+3.17+ site, Ta+3.17+ is bonded to six Se2- atoms to form corner-sharing TaSe6 octahedra. There are three shorter (2.51 Å) and three longer (2.76 Å) Ta–Se bond lengths. In the third Ta+3.17+ site, Ta+3.17+ is bonded to six Se2- atoms to form distorted TaSe6 pentagonal pyramids that share a cornercorner with one TaSe6 octahedra, corners with three TiSe6 octahedra, and edges with five TaSe6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 46–50°. There are a spread of Ta–Se bond distances ranging from 2.58–2.66 Å. In the fourth Ta+3.17+ site, Ta+3.17+ is bonded to six Se2- atoms to form distorted TaSe6 pentagonal pyramids that share a cornercorner with one TaSe6 octahedra, corners with two TiSe6 octahedra, and edges with five TaSe6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 44–47°. There are a spread of Ta–Se bond distances ranging from 2.61–2.70 Å. In the fifth Ta+3.17+ site, Ta+3.17+ is bonded to six Se2- atoms to form distorted TaSe6 pentagonal pyramids that share edges with six TaSe6 pentagonal pyramids and faces with two TiSe6 octahedra. There are three shorter (2.62 Å) and three longer (2.63 Å) Ta–Se bond lengths. In the sixth Ta+3.17+ site, Ta+3.17+ is bonded in a trigonal planar geometry to three equivalent Se2- atoms. All Ta–Se bond lengths are 2.45 Å. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to one Ti4+ and three Ta+3.17+ atoms to form a mixture of distorted edge, face, and corner-sharing SeTa3Ti trigonal pyramids. In the second Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to one Ti4+ and three Ta+3.17+ atoms. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ta+3.17+ atoms. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ta+3.17+ atoms. In the fifth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ta+3.17+ atoms. In the sixth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ta+3.17+ atoms. In the seventh Se2- site, Se2- is bonded to one Ti4+ and three Ta+3.17+ atoms to form a mixture of distorted edge, face, and corner-sharing SeTa3Ti trigonal pyramids. In the eighth Se2- site, Se2- is bonded in a 3-coordinate geometry to one Ti4+ and two Ta+3.17+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5Ta12O32 by Materials Project

Li5Ta12O32 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 1-coordinate geometry to seven O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.71 Å. In the second Li1+ site, Li1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Li–O bond distances ranging from 2.14–2.77 Å. In the third Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.89–2.38 Å. There are four inequivalent Ta+4.92+ sites. In the first Ta+4.92+ site, Ta+4.92+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and an edgeedge with one TaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 0–38°. There are a spread of Ta–O bond distances ranging from 1.97–2.12 Å. In the second Ta+4.92+ site, Ta+4.92+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and an edgeedge with one TaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 14–39°. There are a spread of Ta–O bond distances ranging from 1.95–2.09 Å. In the third Ta+4.92+ site, Ta+4.92+ is bonded to seven O2- atoms to form TaO7 pentagonal bipyramids that share corners with two equivalent TaO7 pentagonal bipyramids and edges with five TaO6 octahedra. There are a spread of Ta–O bond distances ranging from 1.93–2.15 Å. In the fourth Ta+4.92+ site, Ta+4.92+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and an edgeedge with one TaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 18–39°. There are a spread of Ta–O bond distances ranging from 1.96–2.04 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted square co-planar geometry to two equivalent Li1+ and two equivalent Ta+4.92+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+ and two Ta+4.92+ atoms. In the third O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two equivalent Ta+4.92+ atoms. In the fourth O2- site, O2- is bonded in a T-shaped geometry to one Li1+ and two equivalent Ta+4.92+ atoms. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and two equivalent Ta+4.92+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Ta+4.92+ atoms. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and two equivalent Ta+4.92+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two Ta+4.92+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ta+4.92+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+ and three Ta+4.92+ atoms. In the eleventh O2- site, O2- is bonded in a linear geometry to two equivalent Ta+4.92+ atoms. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Li1+ and two equivalent Ta+4.92+ atoms. In the thirteenth O2- site, O2- is bonded in a linear geometry to two equivalent Ta+4.92+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and two equivalent Ta+4.92+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaCo2 by Materials Project

Co2Ta is Hexagonal Laves-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are four inequivalent Ta sites. In the first Ta site, Ta is bonded in a 12-coordinate geometry to four Ta and twelve Co atoms. All Ta–Ta bond lengths are 2.91 Å. There are a spread of Ta–Co bond distances ranging from 2.77–2.79 Å. In the second Ta site, Ta is bonded in a 12-coordinate geometry to four Ta and twelve Co atoms. There are one shorter (2.86 Å) and three longer (2.91 Å) Ta–Ta bond lengths. There are six shorter (2.77 Å) and six longer (2.79 Å) Ta–Co bond lengths. In the third Ta site, Ta is bonded in a 12-coordinate geometry to four Ta and twelve Co atoms. The Ta–Ta bond length is 2.91 Å. There are a spread of Ta–Co bond distances ranging from 2.77–2.79 Å. In the fourth Ta site, Ta is bonded in a 12-coordinate geometry to four Ta and twelve Co atoms. There are six shorter (2.77 Å) and six longer (2.79 Å) Ta–Co bond lengths. There are three inequivalent Co sites. In the first Co site, Co is bonded to six Ta and six Co atoms to form a mixture of edge, corner, and face-sharing CoTa6Co6 cuboctahedra. All Co–Co bond lengths are 2.38 Å. In the second Co site, Co is bonded to six Ta and six Co atoms to form a mixture of edge, corner, and face-sharing CoTa6Co6 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.35–2.40 Å. In the third Co site, Co is bonded to six Ta and six Co atoms to form a mixture of edge, corner, and face-sharing CoTa6Co6 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta5AuS by Materials Project

AuTa5S crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are four inequivalent Ta sites. In the first Ta site, Ta is bonded in a distorted bent 150 degrees geometry to two equivalent Ta, two equivalent Au, and two equivalent S atoms. Both Ta–Ta bond lengths are 3.02 Å. Both Ta–Au bond lengths are 3.11 Å. Both Ta–S bond lengths are 2.48 Å. In the second Ta site, Ta is bonded in a 4-coordinate geometry to two equivalent Ta, two equivalent Au, and two equivalent S atoms. Both Ta–Ta bond lengths are 2.87 Å. Both Ta–Au bond lengths are 2.83 Å. Both Ta–S bond lengths are 2.50 Å. In the third Ta site, Ta is bonded in a distorted q6 geometry to twelve Ta atoms. There are three shorter (2.84 Å) and three longer (2.93 Å) Ta–Ta bond lengths. In the fourth Ta site, Ta is bonded in a 3-coordinate geometry to three equivalent Ta and three equivalent Au atoms. All Ta–Au bond lengths are 2.77 Å. Au is bonded in a 9-coordinate geometry to nine Ta atoms. S is bonded to six Ta atoms to form corner-sharing STa6 octahedra. The corner-sharing octahedra tilt angles range from 40–63°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrTaSi by Materials Project

ZrTaSi crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are five inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, five Ta, and seven Si atoms. There are a spread of Zr–Zr bond distances ranging from 3.20–3.29 Å. There are a spread of Zr–Ta bond distances ranging from 3.16–3.20 Å. There are a spread of Zr–Si bond distances ranging from 3.08–3.17 Å. In the second Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, seven Ta, and five Si atoms. There are two shorter (3.29 Å) and one longer (3.49 Å) Zr–Zr bond lengths. There are a spread of Zr–Ta bond distances ranging from 3.08–3.24 Å. There are a spread of Zr–Si bond distances ranging from 3.03–3.17 Å. In the third Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, seven Ta, and five Si atoms. There are one shorter (3.23 Å) and two longer (3.29 Å) Zr–Zr bond lengths. There are a spread of Zr–Ta bond distances ranging from 3.08–3.24 Å. There are a spread of Zr–Si bond distances ranging from 3.03–3.17 Å. In the fourth Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, five Ta, and seven Si atoms. There are a spread of Zr–Ta bond distances ranging from 3.16–3.20 Å. There are a spread of Zr–Si bond distances ranging from 3.08–3.17 Å. In the fifth Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, five Ta, and seven Si atoms. The Zr–Zr bond length is 3.20 Å. There are a spread of Zr–Ta bond distances ranging from 3.16–3.20 Å. There are a spread of Zr–Si bond distances ranging from 3.08–3.17 Å. There are three inequivalent Ta sites. In the first Ta site, Ta is bonded to six Zr and six Si atoms to form distorted TaZr6Si6 cuboctahedra that share corners with four equivalent SiZr6Ta4Si2 cuboctahedra, corners with fourteen TaZr6Si6 cuboctahedra, edges with six TaZr6Si6 cuboctahedra, faces with four equivalent TaZr6Ta4Si2 cuboctahedra, and faces with six equivalent SiZr6Ta4Si2 cuboctahedra. There are a spread of Ta–Si bond distances ranging from 2.60–2.70 Å. In the second Ta site, Ta is bonded to six Zr, four Ta, and two equivalent Si atoms to form distorted TaZr6Ta4Si2 cuboctahedra that share corners with four equivalent SiZr6Ta4Si2 cuboctahedra, corners with eight TaZr6Si6 cuboctahedra, edges with two equivalent TaZr6Ta4Si2 cuboctahedra, faces with six equivalent SiZr6Ta4Si2 cuboctahedra, and faces with ten TaZr6Si6 cuboctahedra. There are a spread of Ta–Ta bond distances ranging from 2.61–2.79 Å. Both Ta–Si bond lengths are 2.71 Å. In the third Ta site, Ta is bonded to six Zr, four equivalent Ta, and two equivalent Si atoms to form distorted TaZr6Ta4Si2 cuboctahedra that share corners with four equivalent SiZr6Ta4Si2 cuboctahedra, corners with six TaZr6Si6 cuboctahedra, edges with six TaZr6Si6 cuboctahedra, faces with six equivalent SiZr6Ta4Si2 cuboctahedra, and faces with eight equivalent TaZr6Ta4Si2 cuboctahedra. Both Ta–Si bond lengths are 2.69 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded to six Zr, four Ta, and two equivalent Si atoms to form distorted SiZr6Ta4Si2 cuboctahedra that share corners with eight TaZr6Si6 cuboctahedra, edges with six equivalent SiZr6Ta4Si2 cuboctahedra, faces with two equivalent SiZr6Ta4Si2 cuboctahedra, and faces with twelve TaZr6Si6 cuboctahedra. Both Si–Si bond lengths are 2.77 Å. In the second Si site, Si is bonded in a 12-coordinate geometry to six Zr, two equivalent Ta, and four Si atoms. There are one shorter (2.58 Å) and one longer (2.87 Å) Si–Si bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiTa3N4 by Materials Project

LiTa3N4 is Caswellsilverite-like structured and crystallizes in the orthorhombic Pnn2 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six N3- atoms to form LiN6 octahedra that share corners with six TaN6 pentagonal pyramids, edges with two equivalent LiN6 octahedra, edges with four TaN6 octahedra, and edges with six TaN6 pentagonal pyramids. There are a spread of Li–N bond distances ranging from 2.12–2.18 Å. In the second Li1+ site, Li1+ is bonded to six N3- atoms to form LiN6 octahedra that share corners with six TaN6 pentagonal pyramids, edges with three LiN6 octahedra, edges with three TaN6 octahedra, and edges with six TaN6 pentagonal pyramids. There are a spread of Li–N bond distances ranging from 2.14–2.19 Å. In the third Li1+ site, Li1+ is bonded to six N3- atoms to form LiN6 octahedra that share corners with six TaN6 pentagonal pyramids, an edgeedge with one LiN6 octahedra, edges with five TaN6 octahedra, and edges with six TaN6 pentagonal pyramids. There are a spread of Li–N bond distances ranging from 2.12–2.23 Å. There are six inequivalent Ta+3.67+ sites. In the first Ta+3.67+ site, Ta+3.67+ is bonded to six N3- atoms to form distorted TaN6 pentagonal pyramids that share corners with three LiN6 octahedra, corners with three TaN6 octahedra, edges with three LiN6 octahedra, edges with three TaN6 octahedra, and edges with six TaN6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Ta–N bond distances ranging from 2.18–2.23 Å. In the second Ta+3.67+ site, Ta+3.67+ is bonded to six N3- atoms to form distorted TaN6 pentagonal pyramids that share corners with three LiN6 octahedra, corners with three TaN6 octahedra, edges with three LiN6 octahedra, edges with three TaN6 octahedra, and edges with six TaN6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 2–5°. There are a spread of Ta–N bond distances ranging from 2.18–2.23 Å. In the third Ta+3.67+ site, Ta+3.67+ is bonded to six N3- atoms to form TaN6 octahedra that share corners with six TaN6 pentagonal pyramids, an edgeedge with one TaN6 octahedra, edges with five LiN6 octahedra, and edges with six TaN6 pentagonal pyramids. There are a spread of Ta–N bond distances ranging from 2.04–2.22 Å. In the fourth Ta+3.67+ site, Ta+3.67+ is bonded to six N3- atoms to form TaN6 octahedra that share corners with six TaN6 pentagonal pyramids, edges with two equivalent TaN6 octahedra, edges with four LiN6 octahedra, and edges with six TaN6 pentagonal pyramids. There are a spread of Ta–N bond distances ranging from 2.04–2.23 Å. In the fifth Ta+3.67+ site, Ta+3.67+ is bonded to six N3- atoms to form distorted TaN6 pentagonal pyramids that share corners with three LiN6 octahedra, corners with three TaN6 octahedra, edges with three LiN6 octahedra, edges with three TaN6 octahedra, and edges with six TaN6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 2–5°. There are a spread of Ta–N bond distances ranging from 2.18–2.23 Å. In the sixth Ta+3.67+ site, Ta+3.67+ is bonded to six N3- atoms to form TaN6 octahedra that share corners with six TaN6 pentagonal pyramids, edges with three LiN6 octahedra, edges with three TaN6 octahedra, and edges with six TaN6 pentagonal pyramids. There are a spread of Ta–N bond distances ranging from 2.13–2.16 Å. There are six inequivalent N3- sites. In the first N3- site, N3- is bonded to two Li1+ and four Ta+3.67+ atoms to form NLi2Ta4 octahedra that share corners with nine NLi2Ta4 octahedra, edges with nine NLi2Ta4 octahedra, and a faceface with one NLiTa5 octahedra. The corner-sharing octahedra tilt angles range from 3–49°. In the second N3- site, N3- is bonded to two Li1+ and four Ta+3.67+ atoms to form NLi2Ta4 octahedra that share corners with nine NLi2Ta4 octahedra, edges with nine NLi2Ta4 octahedra, and a faceface with one NLiTa5 octahedra. The corner-sharing octahedra tilt angles range from 2–49°. In the third N3- site, N3- is bonded to two Li1+ and four Ta+3.67+ atoms to form NLi2Ta4 octahedra that share corners with nine NLi2Ta4 octahedra, edges with nine NLi2Ta4 octahedra, and a faceface with one NLiTa5 octahedra. The corner-sharing octahedra tilt angles range from 3–49°. In the fourth N3- site, N3- is bonded to one Li1+ and five Ta+3.67+ atoms to form a mixture of corner, edge, and face-sharing NLiTa5 octahedra. The corner-sharing octahedra tilt angles range from 1–49°. In the fifth N3- site, N3- is bonded to one Li1+ and five Ta+3.67+ atoms to form a mixture of corner, edge, and face-sharing NLiTa5 octahedra. The corner-sharing octahedra tilt angles range from 3–49°. In the sixth N3- site, N3- is bonded to one Li1+ and five Ta+3.67+ atoms to form a mixture of corner, edge, and face-sharing NLiTa5 octahedra. The corner-sharing octahedra tilt angles range from 1–48°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta2O7 by Materials Project

(TaO3)4O2 crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of two water molecules and one TaO3 framework. In the TaO3 framework, there are four inequivalent Ta sites. In the first Ta site, Ta is bonded to six O atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 36–37°. There are a spread of Ta–O bond distances ranging from 1.97–2.00 Å. In the second Ta site, Ta is bonded to six O atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 36–37°. There are a spread of Ta–O bond distances ranging from 1.98–2.00 Å. In the third Ta site, Ta is bonded to six O atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 36–38°. There are a spread of Ta–O bond distances ranging from 1.98–2.00 Å. In the fourth Ta site, Ta is bonded to six O atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 36–38°. There is two shorter (1.98 Å) and four longer (1.99 Å) Ta–O bond length. There are twelve inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two Ta atoms. In the second O site, O is bonded in a bent 150 degrees geometry to two Ta atoms. In the third O site, O is bonded in a bent 150 degrees geometry to two Ta atoms. In the fourth O site, O is bonded in a bent 150 degrees geometry to two Ta atoms. In the fifth O site, O is bonded in a bent 150 degrees geometry to two Ta atoms. In the sixth O site, O is bonded in a bent 150 degrees geometry to two Ta atoms. In the seventh O site, O is bonded in a bent 150 degrees geometry to two Ta atoms. In the eighth O site, O is bonded in a bent 150 degrees geometry to two Ta atoms. In the ninth O site, O is bonded in a bent 150 degrees geometry to two Ta atoms. In the tenth O site, O is bonded in a bent 150 degrees geometry to two Ta atoms. In the eleventh O site, O is bonded in a bent 150 degrees geometry to two Ta atoms. In the twelfth O site, O is bonded in a bent 150 degrees geometry to two Ta atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrTa(SiRu)2 by Materials Project

ZrTa(RuSi)2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a 11-coordinate geometry to six Ru and five Si atoms. There are a spread of Zr–Ru bond distances ranging from 2.89–3.07 Å. There are four shorter (2.74 Å) and one longer (2.78 Å) Zr–Si bond lengths. In the second Zr site, Zr is bonded in a 11-coordinate geometry to six Ru and five Si atoms. There are a spread of Zr–Ru bond distances ranging from 2.87–3.06 Å. There are a spread of Zr–Si bond distances ranging from 2.74–2.76 Å. In the third Zr site, Zr is bonded in a 11-coordinate geometry to six Ru and five Si atoms. There are a spread of Zr–Ru bond distances ranging from 2.90–3.06 Å. There are four shorter (2.74 Å) and one longer (2.79 Å) Zr–Si bond lengths. There are three inequivalent Ta sites. In the first Ta site, Ta is bonded in a 11-coordinate geometry to six Ru and five Si atoms. There are a spread of Ta–Ru bond distances ranging from 2.87–3.06 Å. There are a spread of Ta–Si bond distances ranging from 2.68–2.74 Å. In the second Ta site, Ta is bonded in a 11-coordinate geometry to six Ru and five Si atoms. There are a spread of Ta–Ru bond distances ranging from 2.88–3.06 Å. There are four shorter (2.69 Å) and one longer (2.71 Å) Ta–Si bond lengths. In the third Ta site, Ta is bonded in a 11-coordinate geometry to six Ru and five Si atoms. There are a spread of Ta–Ru bond distances ranging from 2.88–3.05 Å. There are a spread of Ta–Si bond distances ranging from 2.70–2.72 Å. There are six inequivalent Ru sites. In the first Ru site, Ru is bonded in a 12-coordinate geometry to four Zr, two equivalent Ta, two Ru, and four Si atoms. There are one shorter (2.80 Å) and one longer (2.82 Å) Ru–Ru bond lengths. There are two shorter (2.51 Å) and two longer (2.52 Å) Ru–Si bond lengths. In the second Ru site, Ru is bonded in a 12-coordinate geometry to two equivalent Zr, four Ta, two Ru, and four Si atoms. There are one shorter (2.77 Å) and one longer (2.81 Å) Ru–Ru bond lengths. There are a spread of Ru–Si bond distances ranging from 2.46–2.51 Å. In the third Ru site, Ru is bonded in a 12-coordinate geometry to two equivalent Zr, four Ta, two Ru, and four Si atoms. The Ru–Ru bond length is 2.77 Å. There are three shorter (2.47 Å) and one longer (2.50 Å) Ru–Si bond lengths. In the fourth Ru site, Ru is bonded in a 12-coordinate geometry to four Zr, two equivalent Ta, two Ru, and four Si atoms. The Ru–Ru bond length is 2.76 Å. There are a spread of Ru–Si bond distances ranging from 2.48–2.57 Å. In the fifth Ru site, Ru is bonded in a 12-coordinate geometry to two equivalent Zr, four Ta, two Ru, and four Si atoms. There are a spread of Ru–Si bond distances ranging from 2.44–2.54 Å. In the sixth Ru site, Ru is bonded in a 12-coordinate geometry to four Zr, two equivalent Ta, two Ru, and four Si atoms. There are a spread of Ru–Si bond distances ranging from 2.45–2.58 Å. There are six inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to one Zr, two Ta, and six Ru atoms. In the second Si site, Si is bonded in a 9-coordinate geometry to two Zr, one Ta, and six Ru atoms. In the third Si site, Si is bonded in a 9-coordinate geometry to two equivalent Zr, four Ta, and three Ru atoms. In the fourth Si site, Si is bonded in a 9-coordinate geometry to four Zr, two equivalent Ta, and three Ru atoms. In the fifth Si site, Si is bonded in a 9-coordinate geometry to two equivalent Zr, four Ta, and three Ru atoms. In the sixth Si site, Si is bonded in a 9-coordinate geometry to four Zr, two equivalent Ta, and three Ru atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta4Fe5Te12 by Materials Project

Ta4Fe5Te12 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are four inequivalent Ta+3.50+ sites. In the first Ta+3.50+ site, Ta+3.50+ is bonded to six Te2- atoms to form distorted TaTe6 octahedra that share a cornercorner with one FeTe4 tetrahedra, edges with four TaTe6 octahedra, and edges with two equivalent FeTe4 tetrahedra. There are a spread of Ta–Te bond distances ranging from 2.76–2.92 Å. In the second Ta+3.50+ site, Ta+3.50+ is bonded to six Te2- atoms to form distorted edge-sharing TaTe6 octahedra. There are a spread of Ta–Te bond distances ranging from 2.78–2.94 Å. In the third Ta+3.50+ site, Ta+3.50+ is bonded to six Te2- atoms to form distorted edge-sharing TaTe6 octahedra. There are a spread of Ta–Te bond distances ranging from 2.77–2.91 Å. In the fourth Ta+3.50+ site, Ta+3.50+ is bonded to six Te2- atoms to form distorted TaTe6 octahedra that share a cornercorner with one FeTe4 tetrahedra, edges with four TaTe6 octahedra, and edges with two equivalent FeTe4 tetrahedra. There are a spread of Ta–Te bond distances ranging from 2.76–2.94 Å. There are five inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to four Te2- atoms to form distorted FeTe4 tetrahedra that share a cornercorner with one TaTe6 octahedra, corners with two equivalent FeTe4 tetrahedra, edges with two equivalent TaTe6 octahedra, and edges with two equivalent FeTe4 tetrahedra. The corner-sharing octahedral tilt angles are 78°. All Fe–Te bond lengths are 2.60 Å. In the second Fe2+ site, Fe2+ is bonded in a 6-coordinate geometry to two equivalent Fe2+ and four Te2- atoms. Both Fe–Fe bond lengths are 2.43 Å. There are a spread of Fe–Te bond distances ranging from 2.65–2.79 Å. In the third Fe2+ site, Fe2+ is bonded in a 4-coordinate geometry to four Te2- atoms. There are a spread of Fe–Te bond distances ranging from 2.61–2.71 Å. In the fourth Fe2+ site, Fe2+ is bonded to four Te2- atoms to form distorted FeTe4 tetrahedra that share a cornercorner with one TaTe6 octahedra, corners with two equivalent FeTe4 tetrahedra, edges with two equivalent TaTe6 octahedra, and edges with two equivalent FeTe4 tetrahedra. The corner-sharing octahedral tilt angles are 79°. There are one shorter (2.59 Å) and three longer (2.60 Å) Fe–Te bond lengths. In the fifth Fe2+ site, Fe2+ is bonded in a 7-coordinate geometry to two equivalent Fe2+ and five Te2- atoms. There are a spread of Fe–Te bond distances ranging from 2.74–2.98 Å. There are twelve inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to two equivalent Ta+3.50+ and one Fe2+ atom. In the second Te2- site, Te2- is bonded in a 5-coordinate geometry to two equivalent Ta+3.50+ and three Fe2+ atoms. In the third Te2- site, Te2- is bonded in a 4-coordinate geometry to two equivalent Ta+3.50+ and two Fe2+ atoms. In the fourth Te2- site, Te2- is bonded in a 3-coordinate geometry to two equivalent Ta+3.50+ and one Fe2+ atom. In the fifth Te2- site, Te2- is bonded in a 4-coordinate geometry to one Ta+3.50+ and three Fe2+ atoms. In the sixth Te2- site, Te2- is bonded in a 4-coordinate geometry to one Ta+3.50+ and three Fe2+ atoms. In the seventh Te2- site, Te2- is bonded in a 6-coordinate geometry to one Ta+3.50+ and five Fe2+ atoms. In the eighth Te2- site, Te2- is bonded in a 4-coordinate geometry to one Ta+3.50+ and three Fe2+ atoms. In the ninth Te2- site, Te2- is bonded in a 3-coordinate geometry to three Ta+3.50+ atoms. In the tenth Te2- site, Te2- is bonded in a 3-coordinate geometry to three Ta+3.50+ atoms. In the eleventh Te2- site, Te2- is bonded in a 3-coordinate geometry to three Ta+3.50+ atoms. In the twelfth Te2- site, Te2- is bonded in a 3-coordinate geometry to three Ta+3.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta3(Se4Br3)2 by Materials Project

Ta3(Se4Br3)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Ta3(Se4Br3)2 sheet oriented in the (0, 1, 0) direction. there are three inequivalent Ta+4.67+ sites. In the first Ta+4.67+ site, Ta+4.67+ is bonded in an octahedral geometry to six Br1- atoms. There are a spread of Ta–Br bond distances ranging from 2.50–2.56 Å. In the second Ta+4.67+ site, Ta+4.67+ is bonded to eight Se1- atoms to form distorted face-sharing TaSe8 hexagonal bipyramids. There are a spread of Ta–Se bond distances ranging from 2.61–2.75 Å. In the third Ta+4.67+ site, Ta+4.67+ is bonded to eight Se1- atoms to form distorted face-sharing TaSe8 hexagonal bipyramids. There are a spread of Ta–Se bond distances ranging from 2.61–2.76 Å. There are eight inequivalent Se1- sites. In the first Se1- site, Se1- is bonded in a 2-coordinate geometry to two Ta+4.67+ and one Se1- atom. The Se–Se bond length is 2.39 Å. In the second Se1- site, Se1- is bonded in a 2-coordinate geometry to two Ta+4.67+ and one Se1- atom. The Se–Se bond length is 2.41 Å. In the third Se1- site, Se1- is bonded in a 2-coordinate geometry to two Ta+4.67+, one Se1-, and one Br1- atom. The Se–Br bond length is 3.38 Å. In the fourth Se1- site, Se1- is bonded in a 2-coordinate geometry to two equivalent Ta+4.67+ atoms. In the fifth Se1- site, Se1- is bonded in a 2-coordinate geometry to two equivalent Ta+4.67+ atoms. In the sixth Se1- site, Se1- is bonded in a 2-coordinate geometry to two equivalent Ta+4.67+ atoms. In the seventh Se1- site, Se1- is bonded in a 2-coordinate geometry to two equivalent Ta+4.67+ atoms. In the eighth Se1- site, Se1- is bonded in a 4-coordinate geometry to two Ta+4.67+, one Se1-, and one Br1- atom. The Se–Br bond length is 3.26 Å. There are six inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to one Ta+4.67+ and one Se1- atom. In the second Br1- site, Br1- is bonded in a distorted single-bond geometry to one Ta+4.67+ and one Se1- atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Ta+4.67+ atom. In the fourth Br1- site, Br1- is bonded in a single-bond geometry to one Ta+4.67+ atom. In the fifth Br1- site, Br1- is bonded in a distorted single-bond geometry to one Ta+4.67+ atom. In the sixth Br1- site, Br1- is bonded in a distorted single-bond geometry to one Ta+4.67+ atom.

36 MATERIALS SCIENCE↗