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DOE OSTI2020

Materials Data on SrLaTa2(NO)3 by Materials Project

SrLaTa2(NO)3 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to five N3- and four O2- atoms. There are a spread of Sr–N bond distances ranging from 2.64–2.96 Å. There are a spread of Sr–O bond distances ranging from 2.58–2.89 Å. In the second Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to six N3- and five O2- atoms. There are a spread of Sr–N bond distances ranging from 2.64–3.09 Å. There are a spread of Sr–O bond distances ranging from 2.54–3.05 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to three N3- and five O2- atoms. There are a spread of La–N bond distances ranging from 2.44–2.86 Å. There are a spread of La–O bond distances ranging from 2.53–3.00 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to five N3- and four O2- atoms. There are a spread of La–N bond distances ranging from 2.44–2.96 Å. There are a spread of La–O bond distances ranging from 2.50–2.89 Å. There are four inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to three N3- and three O2- atoms to form corner-sharing TaN3O3 octahedra. The corner-sharing octahedra tilt angles range from 13–28°. There are a spread of Ta–N bond distances ranging from 1.94–2.24 Å. There are a spread of Ta–O bond distances ranging from 2.03–2.12 Å. In the second Ta5+ site, Ta5+ is bonded to three N3- and three O2- atoms to form corner-sharing TaN3O3 octahedra. The corner-sharing octahedra tilt angles range from 9–26°. There are a spread of Ta–N bond distances ranging from 1.96–2.21 Å. There are a spread of Ta–O bond distances ranging from 2.04–2.18 Å. In the third Ta5+ site, Ta5+ is bonded to three N3- and three O2- atoms to form corner-sharing TaN3O3 octahedra. The corner-sharing octahedra tilt angles range from 9–26°. There are a spread of Ta–N bond distances ranging from 1.96–2.22 Å. There are a spread of Ta–O bond distances ranging from 2.04–2.13 Å. In the fourth Ta5+ site, Ta5+ is bonded to three N3- and three O2- atoms to form corner-sharing TaN3O3 octahedra. The corner-sharing octahedra tilt angles range from 13–28°. There are a spread of Ta–N bond distances ranging from 1.96–2.20 Å. There are a spread of Ta–O bond distances ranging from 2.03–2.18 Å. There are six inequivalent N3- sites. In the first N3- site, N3- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one La3+, and two Ta5+ atoms. In the second N3- site, N3- is bonded in a 2-coordinate geometry to two Sr2+, one La3+, and two Ta5+ atoms. In the third N3- site, N3- is bonded in a 4-coordinate geometry to one Sr2+, one La3+, and two Ta5+ atoms. In the fourth N3- site, N3- is bonded in a 4-coordinate geometry to two equivalent Sr2+, one La3+, and two Ta5+ atoms. In the fifth N3- site, N3- is bonded in a 2-coordinate geometry to two Sr2+, two La3+, and two Ta5+ atoms. In the sixth N3- site, N3- is bonded in a 1-coordinate geometry to two equivalent Sr2+, two equivalent La3+, and two Ta5+ atoms. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one La3+, and two Ta5+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two La3+, and two Ta5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, two La3+, and two Ta5+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, one La3+, and two Ta5+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one La3+, and two Ta5+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two La3+, and two Ta5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2(TaS2)3 by Materials Project

Li2(TaS2)3 crystallizes in the hexagonal P6_322 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six equivalent S2- atoms to form LiS6 octahedra that share corners with twelve equivalent TaS6 pentagonal pyramids, edges with three equivalent LiS6 octahedra, and faces with two equivalent TaS6 pentagonal pyramids. All Li–S bond lengths are 2.57 Å. In the second Li1+ site, Li1+ is bonded to six equivalent S2- atoms to form LiS6 octahedra that share corners with twelve TaS6 pentagonal pyramids, edges with three equivalent LiS6 octahedra, and faces with two equivalent TaS6 pentagonal pyramids. All Li–S bond lengths are 2.57 Å. There are two inequivalent Ta+3.33+ sites. In the first Ta+3.33+ site, Ta+3.33+ is bonded to six equivalent S2- atoms to form distorted TaS6 pentagonal pyramids that share corners with six equivalent LiS6 octahedra, edges with six equivalent TaS6 pentagonal pyramids, and faces with two equivalent LiS6 octahedra. The corner-sharing octahedral tilt angles are 45°. All Ta–S bond lengths are 2.49 Å. In the second Ta+3.33+ site, Ta+3.33+ is bonded to six equivalent S2- atoms to form distorted TaS6 pentagonal pyramids that share corners with nine LiS6 octahedra, edges with six TaS6 pentagonal pyramids, and a faceface with one LiS6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are three shorter (2.48 Å) and three longer (2.50 Å) Ta–S bond lengths. S2- is bonded to two Li1+ and three Ta+3.33+ atoms to form a mixture of distorted face, edge, and corner-sharing SLi2Ta3 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrTaNO2 by Materials Project

SrTaO2N is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to four N3- and eight O2- atoms. There are a spread of Sr–N bond distances ranging from 2.78–3.01 Å. There are a spread of Sr–O bond distances ranging from 2.54–3.26 Å. In the second Sr2+ site, Sr2+ is bonded in a 11-coordinate geometry to four N3- and seven O2- atoms. There are a spread of Sr–N bond distances ranging from 2.74–3.09 Å. There are a spread of Sr–O bond distances ranging from 2.54–3.00 Å. In the third Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to four N3- and eight O2- atoms. There are a spread of Sr–N bond distances ranging from 2.67–2.95 Å. There are a spread of Sr–O bond distances ranging from 2.55–3.23 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to four N3- and eight O2- atoms. There are a spread of Sr–N bond distances ranging from 2.67–3.08 Å. There are a spread of Sr–O bond distances ranging from 2.68–3.30 Å. There are four inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to one N3- and five O2- atoms to form corner-sharing TaNO5 octahedra. The corner-sharing octahedra tilt angles range from 7–20°. The Ta–N bond length is 1.91 Å. There are a spread of Ta–O bond distances ranging from 2.03–2.17 Å. In the second Ta5+ site, Ta5+ is bonded to three N3- and three O2- atoms to form corner-sharing TaN3O3 octahedra. The corner-sharing octahedra tilt angles range from 7–20°. There are a spread of Ta–N bond distances ranging from 1.95–2.09 Å. There are a spread of Ta–O bond distances ranging from 2.09–2.16 Å. In the third Ta5+ site, Ta5+ is bonded to one N3- and five O2- atoms to form corner-sharing TaNO5 octahedra. The corner-sharing octahedra tilt angles range from 11–18°. The Ta–N bond length is 1.94 Å. There are a spread of Ta–O bond distances ranging from 2.02–2.11 Å. In the fourth Ta5+ site, Ta5+ is bonded to three N3- and three O2- atoms to form corner-sharing TaN3O3 octahedra. The corner-sharing octahedra tilt angles range from 9–18°. There are a spread of Ta–N bond distances ranging from 1.97–2.03 Å. There are a spread of Ta–O bond distances ranging from 2.07–2.16 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a 2-coordinate geometry to four Sr2+ and two Ta5+ atoms. In the second N3- site, N3- is bonded in a 2-coordinate geometry to four Sr2+ and two Ta5+ atoms. In the third N3- site, N3- is bonded in a 2-coordinate geometry to four Sr2+ and two Ta5+ atoms. In the fourth N3- site, N3- is bonded in a 2-coordinate geometry to four Sr2+ and two Ta5+ atoms. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+ and two Ta5+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and two Ta5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Ta5+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Ta5+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and two Ta5+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Ta5+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Ta5+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+ and two Ta5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta5As4 by Materials Project

Ta5As4 is Titanium telluride structured and crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are two inequivalent Ta sites. In the first Ta site, Ta is bonded in a 5-coordinate geometry to five equivalent As atoms. There are a spread of Ta–As bond distances ranging from 2.65–2.69 Å. In the second Ta site, Ta is bonded in a distorted square co-planar geometry to four equivalent As atoms. All Ta–As bond lengths are 2.87 Å. As is bonded in a 6-coordinate geometry to six Ta atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta2Se by Materials Project

Ta2Se crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of two Ta2Se sheets oriented in the (0, 0, 1) direction. there are two inequivalent Ta sites. In the first Ta site, Ta is bonded in a 4-coordinate geometry to four equivalent Se atoms. All Ta–Se bond lengths are 2.70 Å. In the second Ta site, Ta is bonded in a distorted single-bond geometry to one Se atom. The Ta–Se bond length is 2.85 Å. Se is bonded in a 5-coordinate geometry to five Ta atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta3SnS6 by Materials Project

Ta3SnS6 is Ilmenite-like structured and crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Ta+3.33+ sites. In the first Ta+3.33+ site, Ta+3.33+ is bonded to six equivalent S2- atoms to form distorted edge-sharing TaS6 pentagonal pyramids. All Ta–S bond lengths are 2.48 Å. In the second Ta+3.33+ site, Ta+3.33+ is bonded to six equivalent S2- atoms to form distorted edge-sharing TaS6 pentagonal pyramids. All Ta–S bond lengths are 2.50 Å. Sn2+ is bonded in a 6-coordinate geometry to six equivalent S2- atoms. All Sn–S bond lengths are 2.88 Å. S2- is bonded in a distorted rectangular see-saw-like geometry to three Ta+3.33+ and one Sn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K5Na3Ta2Nb6O20 by Materials Project

K5Na3Ta2Nb6O20 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.81–3.02 Å. In the second K1+ site, K1+ is bonded in a distorted q6 geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.75–2.97 Å. In the third K1+ site, K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.58–3.12 Å. In the fourth K1+ site, K1+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.71–3.00 Å. In the fifth K1+ site, K1+ is bonded in a 10-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.64–3.14 Å. In the sixth K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.76–3.02 Å. In the seventh K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.66–3.04 Å. In the eighth K1+ site, K1+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.78–3.09 Å. In the ninth K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.67–2.97 Å. In the tenth K1+ site, K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.73–3.05 Å. In the eleventh K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.66–3.12 Å. In the twelfth K1+ site, K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.58–3.05 Å. In the thirteenth K1+ site, K1+ is bonded in a distorted q6 geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.76–2.96 Å. In the fourteenth K1+ site, K1+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.82–2.99 Å. In the fifteenth K1+ site, K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.70–3.02 Å. In the sixteenth K1+ site, K1+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.80–3.12 Å. In the seventeenth K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.74–2.98 Å. In the eighteenth K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.54–2.98 Å. In the nineteenth K1+ site, K1+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.77–3.04 Å. In the twentieth K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.65–3.21 Å. There are twelve 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 2.37–2.96 Å. In the second 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 2.30–2.91 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 2.37–3.02 Å. In the fourth Na1+ site, Na1+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–3.08 Å. In the fifth 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 2.41–2.92 Å. In the sixth 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 2.40–2.96 Å. In the seventh Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.46–2.67 Å. In the eighth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.52–3.06 Å. In the ninth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.48–2.72 Å. In the tenth 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 2.45–2.95 Å. In the eleventh Na1+ site, Na1+ is bonded in a 1-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.93 Å. In the twelfth 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 2.43–2.98 Å. There are eight inequivalent Ta4+ sites. In the first Ta4+ site, Ta4+ is bonded to six O2- atoms to form TaO6 octahedra that share a cornercorner with one NbO6 octahedra, corners with three TaO6 octahedra, and a cornercorner with one NbO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 4–9°. There are a spread of Ta–O bond distances ranging from 1.95–2.27 Å. In the second Ta4+ site, Ta4+ is bonded to six O2- atoms to form TaO6 octahedra that share a cornercorner with one NbO6 octahedra, corners with three TaO6 octahedra, a cornercorner with one NbO4 tetrahedra, and a cornercorner with one NbO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 1–11°. There are a spread of Ta–O bond distances ranging from 1.99–2.10 Å. In the third Ta4+ site, Ta4+ is bonded to six O2- atoms to form TaO6 octahedra that share a cornercorner with one NbO6 octahedra, corners with three TaO6 octahedra, and a cornercorner with one NbO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 1–9°. There are a spread of Ta–O bond distances ranging from 1.92–2.23 Å. In the fourth Ta4+ site, Ta4+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with four NbO6 octahedra and a cornercorner with one NbO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 2–12°. There are a spread of Ta–O bond distances ranging from 2.00–2.10 Å. In the fifth Ta4+ site, Ta4+ is bonded to six O2- atoms to form TaO6 octahedra that share a cornercorner with one NbO6 octahedra, corners with three TaO6 octahedra, and a cornercorner with one NbO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Ta–O bond distances ranging from 1.96–2.10 Å. In the sixth Ta4+ site, Ta4+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with four TaO6 octahedra and a cornercorner with one NbO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 4–7°. There are a spread of Ta–O bond distances ranging from 1.98–2.12 Å. In the seventh Ta4+ site, Ta4+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with four TaO6 octahedra and a cornercorner with one NbO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 2–11°. There are a spread of Ta–O bond distances ranging from 1.92–2.21 Å. In the eighth Ta4+ site, Ta4+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with four TaO6 octahedra and corners with two NbO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 0–8°. There are a spread of Ta–O bond distances ranging from 1.99–2.12 Å. There are twenty-four inequivalent Nb4+ sites. In the first Nb4+ site, Nb4+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four NbO6 octahedra and corners with two NbO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 1–10°. There are a spread of Nb–O bond distances ranging from 2.00–2.14 Å. In the second Nb4+ site, Nb4+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four NbO6 octahedra and a cornercorner with one NbO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 1–9°. There are a spread of Nb–O bond distances ranging from 2.04–2.22 Å. In the third Nb4+ site, Nb4+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four NbO6 octahedra and a cornercorner with one NbO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 3–8°. There are a spread of Nb–O bond distances ranging from 2.03–2.12 Å. In the fourth Nb4+ site, Nb4+ is bonded to six O2- atoms to form NbO6 octahedra that share a cornercorner with one TaO6 octahedra, corners with three NbO6 octahedra, and a cornercorner with one NbO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Nb–O bond distances ranging from 1.99–2.12 Å. In the fifth Nb4+ site, Nb4+ is bonded to six O2- atoms to form NbO6 octahedra that share a cornercorner with one TaO6 octahedra, corners with three NbO6 octahedra, and corners with two NbO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 2–10°. There are a spread of Nb–O bond distances ranging from 2.02–2.21 Å. In the sixth Nb4+ site, Nb4+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four TaO6 octahedra and a cornercorner with one NbO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 1–9°. There are a spread of Nb–O bond distances ranging from 1.97–2.19 Å. In the seventh Nb4+ site, Nb4+ is bonded to six O2- atoms to form NbO6 octahedra that share a cornercorner with one TaO6 octahedra, corners with three NbO6 octahedra, and a cornercorner with one NbO4 tetrahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Nb–O bond distances ranging from 2.02–2.14 Å. In the eighth Nb4+ site, Nb4+ is bonded to six O2- atoms to form NbO6 octahedra that share a cornercorner with one TaO6 octahedra, corners with three NbO6 octahedra, and a cornercorner with one NbO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 1–12°. There are a spread of Nb–O bond distances ranging from 2.00–2.26 Å. In the ninth Nb4+ site, Nb4+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Nb–O bond distances ranging from 1.95–2.11 Å. In the tenth Nb4+ site, Nb4+ is bonded to four O2- atoms to form distorted NbO4 trigonal pyramids that share a cornercorner with one TaO6 octahedra, a cornercorner with one NbO6 octahedra, and corners with two NbO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 17–29°. There are a spread of Nb–O bond distances ranging from 1.91–2.03 Å. In the eleventh Nb4+ site, Nb4+ is bonded to four O2- atoms to form NbO4 trigonal pyramids that share a cornercorner with one TaO6 octahedra and a cornercorner with one NbO6 octahedra. The corner-sharing octahedra tilt angles range from 12–18°. There are a spread of Nb–O bond distances ranging from 1.96–2.09 Å. In the twelfth Nb4+ site, Nb4+ is bonded to four O2- atoms to form NbO4 trigonal pyramids that share a cornercorner with one TaO6 octahedra, a cornercorner with one NbO6 octahedra, a cornercorner with one NbO4 tetrahedra, and a cornercorner with one NbO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 27–35°. There are a spread of Nb–O bond distances ranging from 1.90–2.02 Å. In the thirteenth Nb4+ site, Nb4+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Nb–O bond distances ranging from 1.92–2.07 Å. In the fourteenth Nb4+ site, Nb4+ is bonded to four O2- atoms to form distorted NbO4 trigonal pyramids that share a cornercorner with one TaO6 octahedra, a cornercorner with one NbO6 octahedra, and corners wit

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta2V3Cu by Materials Project

Ta2V3Cu crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ta is bonded in a 3-coordinate geometry to four equivalent Ta, nine equivalent V, and three equivalent Cu atoms. There are three shorter (3.02 Å) and one longer (3.20 Å) Ta–Ta bond lengths. There are three shorter (2.93 Å) and six longer (2.95 Å) Ta–V bond lengths. All Ta–Cu bond lengths are 2.90 Å. V is bonded to six equivalent Ta, four equivalent V, and two equivalent Cu atoms to form distorted VTa6V4Cu2 cuboctahedra that share corners with four equivalent CuTa6V6 cuboctahedra, corners with fourteen equivalent VTa6V4Cu2 cuboctahedra, edges with six equivalent VTa6V4Cu2 cuboctahedra, faces with six equivalent CuTa6V6 cuboctahedra, and faces with twelve equivalent VTa6V4Cu2 cuboctahedra. There are two shorter (2.37 Å) and two longer (2.58 Å) V–V bond lengths. Both V–Cu bond lengths are 2.57 Å. Cu is bonded to six equivalent Ta and six equivalent V atoms to form CuTa6V6 cuboctahedra that share corners with twelve equivalent VTa6V4Cu2 cuboctahedra, edges with six equivalent CuTa6V6 cuboctahedra, faces with two equivalent CuTa6V6 cuboctahedra, and faces with eighteen equivalent VTa6V4Cu2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta4MoS8 by Materials Project

Ta2MoS4(TaS2)2 is Molybdenite-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one Ta2MoS4 sheet oriented in the (0, 0, 1) direction and two TaS2 sheets oriented in the (0, 0, 1) direction. In the Ta2MoS4 sheet, Ta+3.50+ is bonded to six S2- atoms to form distorted TaS6 pentagonal pyramids that share corners with six equivalent MoS6 octahedra, edges with six equivalent TaS6 pentagonal pyramids, and a faceface with one MoS6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are three shorter (2.48 Å) and three longer (2.49 Å) Ta–S bond lengths. Mo2+ is bonded to six equivalent S2- atoms to form MoS6 octahedra that share corners with twelve equivalent TaS6 pentagonal pyramids, edges with six equivalent MoS6 octahedra, and faces with two equivalent TaS6 pentagonal pyramids. All Mo–S bond lengths are 2.51 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Ta+3.50+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Ta+3.50+ and three equivalent Mo2+ atoms. In each TaS2 sheet, Ta+3.50+ is bonded to six S2- atoms to form distorted edge-sharing TaS6 pentagonal pyramids. There are three shorter (2.47 Å) and three longer (2.48 Å) Ta–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Ta+3.50+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Ta+3.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta2Co3Ge by Materials Project

Ta2Co3Ge crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ta is bonded in a 12-coordinate geometry to four equivalent Ta, nine equivalent Co, and three equivalent Ge atoms. There are one shorter (2.91 Å) and three longer (2.97 Å) Ta–Ta bond lengths. There are three shorter (2.74 Å) and six longer (2.85 Å) Ta–Co bond lengths. All Ta–Ge bond lengths are 2.86 Å. Co is bonded to six equivalent Ta, four equivalent Co, and two equivalent Ge atoms to form distorted CoTa6Co4Ge2 cuboctahedra that share corners with four equivalent GeTa6Co6 cuboctahedra, corners with fourteen equivalent CoTa6Co4Ge2 cuboctahedra, edges with six equivalent CoTa6Co4Ge2 cuboctahedra, faces with six equivalent GeTa6Co6 cuboctahedra, and faces with twelve equivalent CoTa6Co4Ge2 cuboctahedra. There are two shorter (2.37 Å) and two longer (2.52 Å) Co–Co bond lengths. Both Co–Ge bond lengths are 2.40 Å. Ge is bonded to six equivalent Ta and six equivalent Co atoms to form GeTa6Co6 cuboctahedra that share corners with twelve equivalent CoTa6Co4Ge2 cuboctahedra, edges with six equivalent GeTa6Co6 cuboctahedra, faces with two equivalent GeTa6Co6 cuboctahedra, and faces with eighteen equivalent CoTa6Co4Ge2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2Ta2P7O24 by Materials Project

Rb2Ta2P7O24 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Rb–O bond distances ranging from 2.90–3.21 Å. In the second Rb site, Rb is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Rb–O bond distances ranging from 2.94–3.17 Å. Ta is bonded to six O atoms to form TaO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ta–O bond distances ranging from 1.96–1.99 Å. There are four inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 22–36°. There is one shorter (1.49 Å) and three longer (1.57 Å) P–O bond length. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent TaO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 4–22°. There are a spread of P–O bond distances ranging from 1.49–1.63 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one TaO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 10°. There are a spread of P–O bond distances ranging from 1.47–1.62 Å. In the fourth P site, P is bonded to four O atoms to form corner-sharing PO4 tetrahedra. There is two shorter (1.51 Å) and two longer (1.60 Å) P–O bond length. There are thirteen inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to three Rb and one P atom. In the second O site, O is bonded in a distorted single-bond geometry to one Rb and one P atom. In the third O site, O is bonded in a linear geometry to one Ta and one P atom. In the fourth O site, O is bonded in a distorted single-bond geometry to one Rb and one P atom. In the fifth O site, O is bonded in a single-bond geometry to one P atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Ta and one P atom. In the seventh O site, O is bonded in a single-bond geometry to three Rb and one P atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the ninth O site, O is bonded in a bent 150 degrees geometry to one Ta and one P atom. In the tenth O site, O is bonded in a linear geometry to one Ta and one P atom. In the eleventh O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the twelfth O site, O is bonded in a bent 150 degrees geometry to one Ta and one P atom. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to one Ta and one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta4NiS8 by Materials Project

Ta2NiS4(TaS2)2 crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one Ta2NiS4 sheet oriented in the (0, 0, 1) direction and two TaS2 sheets oriented in the (0, 0, 1) direction. In the Ta2NiS4 sheet, Ta+3.50+ is bonded to six S2- atoms to form distorted TaS6 pentagonal pyramids that share corners with six equivalent NiS6 octahedra, edges with six equivalent TaS6 pentagonal pyramids, and a faceface with one NiS6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are three shorter (2.49 Å) and three longer (2.51 Å) Ta–S bond lengths. Ni2+ is bonded to six equivalent S2- atoms to form NiS6 octahedra that share corners with twelve equivalent TaS6 pentagonal pyramids, edges with six equivalent NiS6 octahedra, and faces with two equivalent TaS6 pentagonal pyramids. All Ni–S bond lengths are 2.42 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Ta+3.50+ and three equivalent Ni2+ atoms to form a mixture of distorted edge and corner-sharing STa3Ni3 pentagonal pyramids. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Ta+3.50+ atoms. In each TaS2 sheet, Ta+3.50+ is bonded to six S2- atoms to form distorted edge-sharing TaS6 pentagonal pyramids. All Ta–S bond lengths are 2.49 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Ta+3.50+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Ta+3.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta2Co3Si by Materials Project

Ta2Co3Si is Hexagonal Laves-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ta is bonded in a 12-coordinate geometry to four equivalent Ta, nine equivalent Co, and three equivalent Si atoms. There are one shorter (2.88 Å) and three longer (2.94 Å) Ta–Ta bond lengths. There are three shorter (2.72 Å) and six longer (2.82 Å) Ta–Co bond lengths. All Ta–Si bond lengths are 2.84 Å. Co is bonded to six equivalent Ta, four equivalent Co, and two equivalent Si atoms to form CoTa6Co4Si2 cuboctahedra that share corners with four equivalent SiTa6Co6 cuboctahedra, corners with fourteen equivalent CoTa6Co4Si2 cuboctahedra, edges with six equivalent CoTa6Co4Si2 cuboctahedra, faces with six equivalent SiTa6Co6 cuboctahedra, and faces with twelve equivalent CoTa6Co4Si2 cuboctahedra. There are two shorter (2.39 Å) and two longer (2.47 Å) Co–Co bond lengths. Both Co–Si bond lengths are 2.37 Å. Si is bonded to six equivalent Ta and six equivalent Co atoms to form SiTa6Co6 cuboctahedra that share corners with twelve equivalent CoTa6Co4Si2 cuboctahedra, edges with six equivalent SiTa6Co6 cuboctahedra, faces with two equivalent SiTa6Co6 cuboctahedra, and faces with eighteen equivalent CoTa6Co4Si2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta3CoS6 by Materials Project

Ta3CoS6 is Ilmenite-like structured and crystallizes in the hexagonal P6_322 space group. The structure is three-dimensional. there are two inequivalent Ta+3.67+ sites. In the first Ta+3.67+ site, Ta+3.67+ is bonded to six equivalent S2- atoms to form distorted TaS6 pentagonal pyramids that share corners with six equivalent CoS6 octahedra and edges with six equivalent TaS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 46°. All Ta–S bond lengths are 2.47 Å. In the second Ta+3.67+ site, Ta+3.67+ is bonded to six equivalent S2- atoms to form distorted TaS6 pentagonal pyramids that share corners with three equivalent CoS6 octahedra, edges with six TaS6 pentagonal pyramids, and a faceface with one CoS6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are three shorter (2.47 Å) and three longer (2.49 Å) Ta–S bond lengths. Co1+ is bonded to six equivalent S2- atoms to form CoS6 octahedra that share corners with twelve TaS6 pentagonal pyramids and faces with two equivalent TaS6 pentagonal pyramids. All Co–S bond lengths are 2.38 Å. S2- is bonded in a distorted rectangular see-saw-like geometry to three Ta+3.67+ and one Co1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta2MnV3 by Materials Project

Ta2V3Mn crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ta is bonded in a 12-coordinate geometry to four equivalent Ta, nine equivalent V, and three equivalent Mn atoms. There are one shorter (3.02 Å) and three longer (3.07 Å) Ta–Ta bond lengths. There are three shorter (2.90 Å) and six longer (2.93 Å) Ta–V bond lengths. All Ta–Mn bond lengths are 2.95 Å. V is bonded to six equivalent Ta, four equivalent V, and two equivalent Mn atoms to form VTa6Mn2V4 cuboctahedra that share corners with four equivalent MnTa6V6 cuboctahedra, corners with fourteen equivalent VTa6Mn2V4 cuboctahedra, edges with six equivalent VTa6Mn2V4 cuboctahedra, faces with six equivalent MnTa6V6 cuboctahedra, and faces with twelve equivalent VTa6Mn2V4 cuboctahedra. All V–V bond lengths are 2.52 Å. Both V–Mn bond lengths are 2.48 Å. Mn is bonded to six equivalent Ta and six equivalent V atoms to form distorted MnTa6V6 cuboctahedra that share corners with six equivalent MnTa6V6 cuboctahedra, corners with twelve equivalent VTa6Mn2V4 cuboctahedra, edges with six equivalent MnTa6V6 cuboctahedra, and faces with eighteen equivalent VTa6Mn2V4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta2V3Ge by Materials Project

Ta2V3Ge crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ta is bonded in a 3-coordinate geometry to four equivalent Ta, nine equivalent V, and three equivalent Ge atoms. There are three shorter (3.07 Å) and one longer (3.16 Å) Ta–Ta bond lengths. There are six shorter (2.95 Å) and three longer (2.97 Å) Ta–V bond lengths. All Ta–Ge bond lengths are 2.93 Å. V is bonded to six equivalent Ta, four equivalent V, and two equivalent Ge atoms to form distorted VTa6V4Ge2 cuboctahedra that share corners with four equivalent GeTa6V6 cuboctahedra, corners with fourteen equivalent VTa6V4Ge2 cuboctahedra, edges with six equivalent VTa6V4Ge2 cuboctahedra, faces with six equivalent GeTa6V6 cuboctahedra, and faces with twelve equivalent VTa6V4Ge2 cuboctahedra. There are two shorter (2.40 Å) and two longer (2.59 Å) V–V bond lengths. Both V–Ge bond lengths are 2.58 Å. Ge is bonded to six equivalent Ta and six equivalent V atoms to form GeTa6V6 cuboctahedra that share corners with twelve equivalent VTa6V4Ge2 cuboctahedra, edges with six equivalent GeTa6V6 cuboctahedra, faces with two equivalent GeTa6V6 cuboctahedra, and faces with eighteen equivalent VTa6V4Ge2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta2V3Si by Materials Project

Ta2V3Si crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ta is bonded in a 3-coordinate geometry to four equivalent Ta, nine equivalent V, and three equivalent Si atoms. There are three shorter (3.04 Å) and one longer (3.15 Å) Ta–Ta bond lengths. There are six shorter (2.93 Å) and three longer (2.96 Å) Ta–V bond lengths. All Ta–Si bond lengths are 2.91 Å. V is bonded to six equivalent Ta, four equivalent V, and two equivalent Si atoms to form distorted VTa6V4Si2 cuboctahedra that share corners with four equivalent SiTa6V6 cuboctahedra, corners with fourteen equivalent VTa6V4Si2 cuboctahedra, edges with six equivalent VTa6V4Si2 cuboctahedra, faces with six equivalent SiTa6V6 cuboctahedra, and faces with twelve equivalent VTa6V4Si2 cuboctahedra. There are two shorter (2.42 Å) and two longer (2.53 Å) V–V bond lengths. Both V–Si bond lengths are 2.55 Å. Si is bonded to six equivalent Ta and six equivalent V atoms to form SiTa6V6 cuboctahedra that share corners with twelve equivalent VTa6V4Si2 cuboctahedra, edges with six equivalent SiTa6V6 cuboctahedra, faces with two equivalent SiTa6V6 cuboctahedra, and faces with eighteen equivalent VTa6V4Si2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta5(NiP)4 by Materials Project

Ta5(NiP)4 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are two inequivalent Ta sites. In the first Ta site, Ta is bonded in a 5-coordinate geometry to five equivalent P atoms. There are a spread of Ta–P bond distances ranging from 2.57–2.71 Å. In the second Ta site, Ta is bonded in a square co-planar geometry to four equivalent P atoms. All Ta–P bond lengths are 2.62 Å. Ni is bonded in a 3-coordinate geometry to three equivalent P atoms. There are two shorter (2.21 Å) and one longer (2.25 Å) Ni–P bond lengths. P is bonded in a 9-coordinate geometry to six Ta and three equivalent Ni atoms.

36 MATERIALS SCIENCE↗