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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↗
DOE OSTI2020

Materials Data on Y11Ta5O28 by Materials Project

Y11Ta5O28 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are nine inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.28–2.65 Å. In the second Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share corners with two equivalent TaO6 octahedra, a cornercorner with one YO7 pentagonal bipyramid, edges with two equivalent TaO6 octahedra, and edges with three YO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 45°. There are a spread of Y–O bond distances ranging from 2.24–2.43 Å. In the third Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share corners with two equivalent TaO6 octahedra, edges with two equivalent TaO6 octahedra, and edges with two equivalent YO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 61°. There are a spread of Y–O bond distances ranging from 2.22–2.48 Å. In the fourth Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share corners with two equivalent TaO6 octahedra, a cornercorner with one YO7 pentagonal bipyramid, edges with two equivalent TaO6 octahedra, and an edgeedge with one YO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 47°. There are a spread of Y–O bond distances ranging from 2.24–2.45 Å. In the fifth Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.23–2.69 Å. In the sixth Y3+ site, Y3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.30–2.73 Å. In the seventh Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted YO7 hexagonal pyramids that share corners with two equivalent TaO6 octahedra, edges with two equivalent TaO6 octahedra, and edges with two equivalent TaO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 51°. There are a spread of Y–O bond distances ranging from 2.18–2.64 Å. In the eighth Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.22–2.62 Å. In the ninth Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share corners with two equivalent TaO6 octahedra, a cornercorner with one TaO7 pentagonal bipyramid, edges with two equivalent TaO6 octahedra, and an edgeedge with one TaO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 54°. There are a spread of Y–O bond distances ranging from 2.28–2.37 Å. There are three inequivalent Ta+4.60+ sites. In the first Ta+4.60+ site, Ta+4.60+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra, a cornercorner with one TaO7 pentagonal bipyramid, corners with three YO7 pentagonal bipyramids, an edgeedge with one YO7 hexagonal pyramid, and an edgeedge with one YO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 42–45°. There are a spread of Ta–O bond distances ranging from 1.96–2.06 Å. In the second Ta+4.60+ site, Ta+4.60+ is bonded to six O2- atoms to form distorted TaO6 octahedra that share a cornercorner with one YO7 hexagonal pyramid, corners with two equivalent TaO6 octahedra, a cornercorner with one YO7 pentagonal bipyramid, an edgeedge with one TaO7 pentagonal bipyramid, and edges with three YO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 32–69°. There are a spread of Ta–O bond distances ranging from 1.98–2.18 Å. In the third Ta+4.60+ site, Ta+4.60+ is bonded to seven O2- atoms to form TaO7 pentagonal bipyramids that share corners with two equivalent TaO6 octahedra, a cornercorner with one YO7 pentagonal bipyramid, edges with two equivalent YO7 hexagonal pyramids, edges with two equivalent TaO6 octahedra, and an edgeedge with one YO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 28°. There are a spread of Ta–O bond distances ranging from 1.99–2.13 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Y3+ and one Ta+4.60+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Y3+ and one Ta+4.60+ atom. In the third O2- site, O2- is bonded to four Y3+ atoms to form OY4 tetrahedra that share corners with twelve OY3Ta tetrahedra, an edgeedge with one OY4 tetrahedra, and an edgeedge with one OY2Ta2 trigonal pyramid. In the fourth O2- site, O2- is bonded to four Y3+ atoms to form OY4 tetrahedra that share corners with twelve OY4 tetrahedra and an edgeedge with one OY3Ta tetrahedra. In the fifth O2- site, O2- is bonded to four Y3+ atoms to form OY4 tetrahedra that share corners with eight OY3Ta tetrahedra, corners with two equivalent OY2Ta2 trigonal pyramids, and edges with five OY3Ta tetrahedra. In the sixth O2- site, O2- is bonded to four Y3+ atoms to form a mixture of edge and corner-sharing OY4 tetrahedra. In the seventh O2- site, O2- is bonded to three Y3+ and one Ta+4.60+ atom to form distorted OY3Ta tetrahedra that share corners with eleven OY3Ta tetrahedra, edges with two OY4 tetrahedra, and an edgeedge with one OY2Ta2 trigonal pyramid. In the eighth O2- site, O2- is bonded to three Y3+ and one Ta+4.60+ atom to form distorted OY3Ta tetrahedra that share corners with nine OY4 tetrahedra, edges with three OY3Ta tetrahedra, and an edgeedge with one OY2Ta2 trigonal pyramid. In the ninth O2- site, O2- is bonded to two Y3+ and two equivalent Ta+4.60+ atoms to form a mixture of distorted edge and corner-sharing OY2Ta2 trigonal pyramids. In the tenth O2- site, O2- is bonded to one Y3+ and three Ta+4.60+ atoms to form distorted OYTa3 tetrahedra that share corners with eight OY3Ta tetrahedra, corners with two equivalent OY2Ta2 trigonal pyramids, and edges with three OY3Ta tetrahedra. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and two Ta+4.60+ atoms. In the twelfth O2- site, O2- is bonded to three Y3+ and one Ta+4.60+ atom to form distorted OY3Ta tetrahedra that share corners with ten OY3Ta tetrahedra, a cornercorner with one OY2Ta2 trigonal pyramid, and edges with five OY4 tetrahedra. In the thirteenth O2- site, O2- is bonded to four Y3+ atoms to form a mixture of edge and corner-sharing OY4 tetrahedra. In the fourteenth O2- site, O2- is bonded to three Y3+ and one Ta+4.60+ atom to form distorted OY3Ta tetrahedra that share corners with fourteen OY4 tetrahedra and edges with three OY3Ta tetrahedra. In the fifteenth O2- site, O2- is bonded to four Y3+ atoms to form OY4 tetrahedra that share corners with eight OY3Ta tetrahedra and edges with three OY4 tetrahedra. In the sixteenth O2- site, O2- is bonded to three Y3+ and one Ta+4.60+ atom to form distorted OY3Ta tetrahedra that share corners with eight OY3Ta tetrahedra and edges with four OY4 tetrahedra. In the seventeenth O2- site, O2- is bonded to three Y3+ and one Ta+4.60+ atom to form a mixture of distorted edge and corner-sharing OY3Ta tetrahedra. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Y3+ and two Ta+4.60+ atoms. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two equivalent Ta+4.60+ atoms. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two equivalent Ta+4.60+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta3Fe8Si by Materials Project

Ta3Fe8Si is Hexagonal Laves-derived structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are three inequivalent Ta sites. In the first Ta site, Ta is bonded in a 12-coordinate geometry to one Ta, twelve Fe, and three equivalent Si atoms. The Ta–Ta bond length is 2.92 Å. There are a spread of Ta–Fe bond distances ranging from 2.75–2.80 Å. All Ta–Si bond lengths are 2.89 Å. In the second Ta site, Ta is bonded in a 12-coordinate geometry to four Ta and twelve Fe atoms. All Ta–Ta bond lengths are 2.98 Å. There are nine shorter (2.79 Å) and three longer (2.81 Å) Ta–Fe bond lengths. In the third Ta site, Ta is bonded in a 10-coordinate geometry to three equivalent Ta, twelve Fe, and one Si atom. There are a spread of Ta–Fe bond distances ranging from 2.72–2.94 Å. The Ta–Si bond length is 2.80 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to three equivalent Ta, six Fe, and three equivalent Si atoms to form FeTa3Fe6Si3 cuboctahedra that share corners with twelve FeTa4Fe6Si2 cuboctahedra, edges with six equivalent FeTa3Fe6Si3 cuboctahedra, and faces with twenty FeTa6Fe6 cuboctahedra. There are three shorter (2.37 Å) and three longer (2.39 Å) Fe–Fe bond lengths. All Fe–Si bond lengths are 2.78 Å. In the second Fe site, Fe is bonded to six Ta and six Fe atoms to form FeTa6Fe6 cuboctahedra that share corners with twelve FeTa4Fe6Si2 cuboctahedra, edges with six equivalent FeTa6Fe6 cuboctahedra, and faces with twenty FeTa3Fe6Si3 cuboctahedra. There are three shorter (2.37 Å) and three longer (2.44 Å) Fe–Fe bond lengths. In the third Fe site, Fe is bonded to four Ta, six Fe, and two equivalent Si atoms to form FeTa4Fe6Si2 cuboctahedra that share corners with eighteen FeTa3Fe6Si3 cuboctahedra, edges with six FeTa5Fe6Si cuboctahedra, and faces with eighteen FeTa3Fe6Si3 cuboctahedra. There are two shorter (2.35 Å) and two longer (2.41 Å) Fe–Fe bond lengths. Both Fe–Si bond lengths are 2.81 Å. In the fourth Fe site, Fe is bonded to five Ta, six Fe, and one Si atom to form FeTa5Fe6Si cuboctahedra that share corners with eighteen FeTa3Fe6Si3 cuboctahedra, edges with six FeTa5Fe6Si cuboctahedra, and faces with eighteen FeTa3Fe6Si3 cuboctahedra. There are two shorter (2.33 Å) and two longer (2.43 Å) Fe–Fe bond lengths. The Fe–Si bond length is 2.72 Å. Si is bonded in a 4-coordinate geometry to four Ta and twelve Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta2Ni by Materials Project

Ta2Ni crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are four inequivalent Ta sites. In the first Ta site, Ta is bonded to six Ta and six equivalent Ni atoms to form distorted TaTa6Ni6 cuboctahedra that share corners with eighteen equivalent NiTa9Ni3 cuboctahedra, edges with eighteen TaTa6Ni6 cuboctahedra, faces with six equivalent NiTa9Ni3 cuboctahedra, and faces with fourteen TaTa6Ni6 cuboctahedra. All Ta–Ta bond lengths are 2.89 Å. All Ta–Ni bond lengths are 2.83 Å. In the second Ta site, Ta is bonded to eight Ta and four equivalent Ni atoms to form distorted TaTa8Ni4 cuboctahedra that share corners with twelve TaTa8Ni4 cuboctahedra, edges with eight equivalent NiTa9Ni3 cuboctahedra, edges with sixteen TaTa6Ni6 cuboctahedra, faces with eight equivalent NiTa9Ni3 cuboctahedra, and faces with ten TaTa6Ni6 cuboctahedra. There are four shorter (2.78 Å) and two longer (2.92 Å) Ta–Ta bond lengths. All Ta–Ni bond lengths are 2.84 Å. In the third Ta site, Ta is bonded to eight Ta and four equivalent Ni atoms to form distorted TaTa8Ni4 cuboctahedra that share corners with twelve TaTa8Ni4 cuboctahedra, edges with eight equivalent NiTa9Ni3 cuboctahedra, edges with sixteen TaTa6Ni6 cuboctahedra, faces with eight equivalent NiTa9Ni3 cuboctahedra, and faces with ten TaTa6Ni6 cuboctahedra. There are two shorter (2.78 Å) and one longer (2.92 Å) Ta–Ta bond lengths. All Ta–Ni bond lengths are 2.84 Å. In the fourth Ta site, Ta is bonded to eight Ta and four equivalent Ni atoms to form distorted TaTa8Ni4 cuboctahedra that share corners with twelve TaTa8Ni4 cuboctahedra, edges with eight equivalent NiTa9Ni3 cuboctahedra, edges with sixteen TaTa6Ni6 cuboctahedra, faces with eight equivalent NiTa9Ni3 cuboctahedra, and faces with ten TaTa6Ni6 cuboctahedra. All Ta–Ni bond lengths are 2.84 Å. Ni is bonded to nine Ta and three equivalent Ni atoms to form distorted NiTa9Ni3 cuboctahedra that share corners with nine equivalent TaTa6Ni6 cuboctahedra, corners with nine equivalent NiTa9Ni3 cuboctahedra, edges with six equivalent NiTa9Ni3 cuboctahedra, edges with twelve TaTa8Ni4 cuboctahedra, faces with five equivalent NiTa9Ni3 cuboctahedra, and faces with fifteen TaTa6Ni6 cuboctahedra. All Ni–Ni bond lengths are 2.83 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta3Co8Si by Materials Project

Ta3Co8Si crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are three inequivalent Ta sites. In the first Ta site, Ta is bonded in a 9-coordinate geometry to one Ta, twelve Co, and three equivalent Si atoms. The Ta–Ta bond length is 2.86 Å. There are a spread of Ta–Co bond distances ranging from 2.72–2.79 Å. All Ta–Si bond lengths are 2.84 Å. In the second Ta site, Ta is bonded in a 12-coordinate geometry to four Ta and twelve Co atoms. All Ta–Ta bond lengths are 3.01 Å. There are a spread of Ta–Co bond distances ranging from 2.75–2.81 Å. In the third Ta site, Ta is bonded in a 10-coordinate geometry to three equivalent Ta, twelve Co, and one Si atom. There are a spread of Ta–Co bond distances ranging from 2.66–2.96 Å. The Ta–Si bond length is 2.81 Å. There are four inequivalent Co sites. In the first Co site, Co is bonded to three equivalent Ta, six Co, and three equivalent Si atoms to form CoTa3Co6Si3 cuboctahedra that share corners with twelve CoTa4Co6Si2 cuboctahedra, edges with six equivalent CoTa3Co6Si3 cuboctahedra, and faces with twenty CoTa6Co6 cuboctahedra. There are three shorter (2.35 Å) and three longer (2.37 Å) Co–Co bond lengths. All Co–Si bond lengths are 2.75 Å. In the second Co site, Co is bonded to six Ta and six Co atoms to form CoTa6Co6 cuboctahedra that share corners with twelve CoTa4Co6Si2 cuboctahedra, edges with six equivalent CoTa6Co6 cuboctahedra, and faces with twenty CoTa3Co6Si3 cuboctahedra. There are three shorter (2.36 Å) and three longer (2.39 Å) Co–Co bond lengths. In the third Co site, Co is bonded to four Ta, six Co, and two equivalent Si atoms to form distorted CoTa4Co6Si2 cuboctahedra that share corners with eighteen CoTa3Co6Si3 cuboctahedra, edges with six CoTa5Co6Si cuboctahedra, and faces with eighteen CoTa3Co6Si3 cuboctahedra. There are two shorter (2.35 Å) and two longer (2.39 Å) Co–Co bond lengths. Both Co–Si bond lengths are 2.86 Å. In the fourth Co site, Co is bonded to five Ta, six Co, and one Si atom to form CoTa5Co6Si cuboctahedra that share corners with eighteen CoTa3Co6Si3 cuboctahedra, edges with six CoTa5Co6Si cuboctahedra, and faces with eighteen CoTa3Co6Si3 cuboctahedra. There are two shorter (2.34 Å) and two longer (2.40 Å) Co–Co bond lengths. The Co–Si bond length is 2.60 Å. Si is bonded in a 4-coordinate geometry to four Ta and twelve Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta3Cr8Si by Materials Project

Ta3Cr8Si is Hexagonal Laves-derived structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are three inequivalent Ta sites. In the first Ta site, Ta is bonded in a 6-coordinate geometry to one Ta, twelve Cr, and three equivalent Si atoms. The Ta–Ta bond length is 3.05 Å. There are a spread of Ta–Cr bond distances ranging from 2.78–2.86 Å. All Ta–Si bond lengths are 2.96 Å. In the second Ta site, Ta is bonded in a 12-coordinate geometry to four Ta and twelve Cr atoms. All Ta–Ta bond lengths are 2.97 Å. There are a spread of Ta–Cr bond distances ranging from 2.84–2.87 Å. In the third Ta site, Ta is bonded in a 1-coordinate geometry to three equivalent Ta, twelve Cr, and one Si atom. There are a spread of Ta–Cr bond distances ranging from 2.84–2.89 Å. The Ta–Si bond length is 2.94 Å. There are four inequivalent Cr sites. In the first Cr site, Cr is bonded to three equivalent Ta, six Cr, and three equivalent Si atoms to form CrTa3Cr6Si3 cuboctahedra that share corners with twelve CrTa4Cr6Si2 cuboctahedra, edges with six equivalent CrTa3Cr6Si3 cuboctahedra, and faces with twenty CrTa6Cr6 cuboctahedra. There are three shorter (2.42 Å) and three longer (2.44 Å) Cr–Cr bond lengths. All Cr–Si bond lengths are 2.84 Å. In the second Cr site, Cr is bonded to six Ta and six Cr atoms to form CrTa6Cr6 cuboctahedra that share corners with twelve CrTa4Cr6Si2 cuboctahedra, edges with six equivalent CrTa6Cr6 cuboctahedra, and faces with twenty CrTa3Cr6Si3 cuboctahedra. All Cr–Cr bond lengths are 2.47 Å. In the third Cr site, Cr is bonded to four Ta, six Cr, and two equivalent Si atoms to form CrTa4Cr6Si2 cuboctahedra that share corners with eighteen CrTa3Cr6Si3 cuboctahedra, edges with six CrTa5Cr6Si cuboctahedra, and faces with eighteen CrTa3Cr6Si3 cuboctahedra. There are two shorter (2.38 Å) and two longer (2.46 Å) Cr–Cr bond lengths. Both Cr–Si bond lengths are 2.83 Å. In the fourth Cr site, Cr is bonded to five Ta, six Cr, and one Si atom to form CrTa5Cr6Si cuboctahedra that share corners with eighteen CrTa3Cr6Si3 cuboctahedra, edges with six CrTa5Cr6Si cuboctahedra, and faces with eighteen CrTa3Cr6Si3 cuboctahedra. There are two shorter (2.35 Å) and two longer (2.49 Å) Cr–Cr bond lengths. The Cr–Si bond length is 2.82 Å. Si is bonded in a 10-coordinate geometry to four Ta and twelve Cr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta3C2 by Materials Project

Ta3C2 is MAX Phase-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of two Ta2C sheets oriented in the (0, 0, 1) direction and two Ta4C3 sheets oriented in the (0, 0, 1) direction. In each Ta2C sheet, there are two inequivalent Ta sites. In the first Ta site, Ta is bonded in a distorted T-shaped geometry to three equivalent C atoms. All Ta–C bond lengths are 2.18 Å. In the second Ta site, Ta is bonded in a distorted T-shaped geometry to three equivalent C atoms. All Ta–C bond lengths are 2.21 Å. C is bonded to six Ta atoms to form edge-sharing CTa6 octahedra. In each Ta4C3 sheet, there are four inequivalent Ta sites. In the first Ta site, Ta is bonded in a distorted T-shaped geometry to three equivalent C atoms. All Ta–C bond lengths are 2.18 Å. In the second Ta site, Ta is bonded in a distorted T-shaped geometry to three equivalent C atoms. All Ta–C bond lengths are 2.17 Å. In the third Ta site, Ta is bonded to six C atoms to form a mixture of edge and corner-sharing TaC6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.22 Å) and three longer (2.25 Å) Ta–C bond lengths. In the fourth Ta site, Ta is bonded to six C atoms to form a mixture of edge and corner-sharing TaC6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.22 Å) and three longer (2.25 Å) Ta–C bond lengths. There are three inequivalent C sites. In the first C site, C is bonded to six Ta atoms to form a mixture of edge and corner-sharing CTa6 octahedra. The corner-sharing octahedral tilt angles are 1°. In the second C site, C is bonded to six Ta atoms to form a mixture of edge and corner-sharing CTa6 octahedra. The corner-sharing octahedral tilt angles are 1°. In the third C site, C is bonded to six Ta atoms to form a mixture of edge and corner-sharing CTa6 octahedra. The corner-sharing octahedral tilt angles are 1°.

36 MATERIALS SCIENCE↗