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DOE OSTI2020

Materials Data on U6Ta4Al43 by Materials Project

U6Ta4Al43 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. U is bonded in a 8-coordinate geometry to one U, one Ta, and fifteen Al atoms. The U–U bond length is 3.23 Å. The U–Ta bond length is 3.56 Å. There are a spread of U–Al bond distances ranging from 3.07–3.51 Å. There are two inequivalent Ta sites. In the first Ta site, Ta is bonded to twelve Al atoms to form TaAl12 cuboctahedra that share edges with six equivalent AlTa2Al10 cuboctahedra. There are six shorter (2.70 Å) and six longer (2.91 Å) Ta–Al bond lengths. In the second Ta site, Ta is bonded in a distorted q6 geometry to two equivalent U and ten Al atoms. There are a spread of Ta–Al bond distances ranging from 2.66–2.76 Å. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to one U, two Ta, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.75–3.10 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent U, one Ta, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.75–3.04 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to four equivalent U and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.78–3.05 Å. In the fourth Al site, Al is bonded in a 12-coordinate geometry to two equivalent U, one Ta, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.72–3.05 Å. In the fifth Al site, Al is bonded in a 1-coordinate geometry to two equivalent U, one Ta, and seven Al atoms. There are two shorter (2.81 Å) and one longer (2.86 Å) Al–Al bond lengths. In the sixth Al site, Al is bonded to two equivalent Ta and ten Al atoms to form distorted AlTa2Al10 cuboctahedra that share corners with four equivalent AlU3Al9 cuboctahedra, edges with two equivalent TaAl12 cuboctahedra, and faces with two equivalent AlTa2Al10 cuboctahedra. Both Al–Al bond lengths are 2.82 Å. In the seventh Al site, Al is bonded to three equivalent U and nine Al atoms to form AlU3Al9 cuboctahedra that share corners with six AlTa2Al10 cuboctahedra and faces with two equivalent AlU3Al9 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta12Co3Pt3Se32 by Materials Project

Ta12Co3Pt3Se32 crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of two Ta12Co3Pt3Se32 sheets oriented in the (1, 0, 0) direction. there are twelve inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded in a 6-coordinate geometry to two equivalent Pt+0.67- and six Se2- atoms. Both Ta–Pt bond lengths are 3.05 Å. There are a spread of Ta–Se bond distances ranging from 2.56–2.80 Å. In the second Ta5+ site, Ta5+ is bonded to six Se2- atoms to form distorted TaSe6 pentagonal pyramids that share a cornercorner with one TaSe6 octahedra, edges with two equivalent TaSe6 pentagonal pyramids, and edges with two equivalent CoSe5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 50°. There are a spread of Ta–Se bond distances ranging from 2.54–2.64 Å. In the third Ta5+ site, Ta5+ is bonded to six Se2- atoms to form distorted TaSe6 pentagonal pyramids that share a cornercorner with one TaSe6 octahedra, edges with two equivalent TaSe6 pentagonal pyramids, and edges with two equivalent CoSe5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 51°. There are a spread of Ta–Se bond distances ranging from 2.53–2.65 Å. In the fourth Ta5+ site, Ta5+ is bonded to six Se2- atoms to form distorted TaSe6 pentagonal pyramids that share a cornercorner with one TaSe6 octahedra, edges with two equivalent TaSe6 pentagonal pyramids, and edges with two equivalent CoSe5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 50°. There are a spread of Ta–Se bond distances ranging from 2.54–2.65 Å. In the fifth Ta5+ site, Ta5+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are five shorter (2.62 Å) and one longer (2.64 Å) Ta–Se bond lengths. In the sixth Ta5+ site, Ta5+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Ta–Se bond distances ranging from 2.61–2.63 Å. In the seventh Ta5+ site, Ta5+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Ta–Se bond distances ranging from 2.60–2.62 Å. In the eighth Ta5+ site, Ta5+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are five shorter (2.62 Å) and one longer (2.64 Å) Ta–Se bond lengths. In the ninth Ta5+ site, Ta5+ is bonded in a 6-coordinate geometry to two equivalent Pt+0.67- and six Se2- atoms. Both Ta–Pt bond lengths are 2.99 Å. There are a spread of Ta–Se bond distances ranging from 2.58–2.68 Å. In the tenth Ta5+ site, Ta5+ is bonded to six Se2- atoms to form TaSe6 octahedra that share a cornercorner with one TaSe6 pentagonal pyramid, edges with four TaSe6 octahedra, and edges with two equivalent CoSe5 trigonal bipyramids. There are a spread of Ta–Se bond distances ranging from 2.53–2.70 Å. In the eleventh Ta5+ site, Ta5+ is bonded to six Se2- atoms to form TaSe6 octahedra that share a cornercorner with one TaSe6 pentagonal pyramid, edges with two equivalent TaSe6 octahedra, and edges with two equivalent CoSe5 trigonal bipyramids. There are a spread of Ta–Se bond distances ranging from 2.53–2.71 Å. In the twelfth Ta5+ site, Ta5+ is bonded to six Se2- atoms to form TaSe6 octahedra that share a cornercorner with one TaSe6 pentagonal pyramid, edges with four TaSe6 octahedra, and edges with two equivalent CoSe5 trigonal bipyramids. There are a spread of Ta–Se bond distances ranging from 2.53–2.70 Å. There are three inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to five Se2- atoms to form CoSe5 trigonal bipyramids that share edges with two equivalent TaSe6 octahedra, edges with two equivalent TaSe6 pentagonal pyramids, and edges with two equivalent CoSe5 trigonal bipyramids. There are a spread of Co–Se bond distances ranging from 2.39–2.43 Å. In the second Co2+ site, Co2+ is bonded to five Se2- atoms to form CoSe5 trigonal bipyramids that share edges with two equivalent TaSe6 octahedra, edges with two equivalent TaSe6 pentagonal pyramids, and edges with two equivalent CoSe5 trigonal bipyramids. There are a spread of Co–Se bond distances ranging from 2.39–2.43 Å. In the third Co2+ site, Co2+ is bonded to five Se2- atoms to form CoSe5 trigonal bipyramids that share edges with two equivalent TaSe6 octahedra, edges with two equivalent TaSe6 pentagonal pyramids, and edges with two equivalent CoSe5 trigonal bipyramids. There are a spread of Co–Se bond distances ranging from 2.38–2.43 Å. There are three inequivalent Pt+0.67- sites. In the first Pt+0.67- site, Pt+0.67- is bonded in a square co-planar geometry to four Se2- atoms. All Pt–Se bond lengths are 2.48 Å. In the second Pt+0.67- site, Pt+0.67- is bonded in a square co-planar geometry to four Se2- atoms. There are two shorter (2.47 Å) and two longer (2.48 Å) Pt–Se bond lengths. In the third Pt+0.67- site, Pt+0.67- is bonded in a 9-coordinate geometry to four Ta5+ and five Se2- atoms. There are two shorter (2.50 Å) and three longer (2.57 Å) Pt–Se bond lengths. There are thirty-two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ta5+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ta5+ atoms. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ta5+ atoms. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ta5+ atoms. In the fifth Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Ta5+ and one Co2+ atom. In the sixth Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Ta5+ and one Co2+ atom. In the seventh Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Ta5+ and one Pt+0.67- atom. In the eighth Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Ta5+ and one Co2+ atom. In the ninth Se2- site, Se2- is bonded in a 4-coordinate geometry to two Ta5+ and two equivalent Pt+0.67- atoms. In the tenth Se2- site, Se2- is bonded in a 4-coordinate geometry to two Ta5+ and two equivalent Co2+ atoms. In the eleventh Se2- site, Se2- is bonded in a 4-coordinate geometry to two Ta5+ and two equivalent Co2+ atoms. In the twelfth Se2- site, Se2- is bonded in a 4-coordinate geometry to two Ta5+ and two equivalent Co2+ atoms. In the thirteenth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ta5+ atoms. In the fourteenth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ta5+ atoms. In the fifteenth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ta5+ atoms. In the sixteenth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ta5+ atoms. In the seventeenth Se2- site, Se2- is bonded in a distorted T-shaped geometry to one Ta5+ and two equivalent Co2+ atoms. In the eighteenth Se2- site, Se2- is bonded in a distorted T-shaped geometry to one Ta5+ and two equivalent Co2+ atoms. In the nineteenth Se2- site, Se2- is bonded in a 3-coordinate geometry to one Ta5+ and two equivalent Pt+0.67- atoms. In the twentieth Se2- site, Se2- is bonded in a distorted T-shaped geometry to one Ta5+ and two equivalent Co2+ atoms. In the twenty-first Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ta5+ atoms. In the twenty-second Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ta5+ atoms. In the twenty-third Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ta5+ atoms. In the twenty-fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ta5+ atoms. In the twenty-fifth Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Ta5+ and one Pt+0.67- atom. In the twenty-sixth Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Ta5+ and one Pt+0.67- atom. In the twenty-seventh Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Ta5+ and one Pt+0.67- atom. In the twenty-eighth Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Ta5+ and one Pt+0.67- atom. In the twenty-ninth Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Ta5+ and one Pt+0.67- atom. In the thirtieth Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Ta5+ and one Pt+0.67- atom. In the thirty-first Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Ta5+ and one Pt+0.67- atom. In the thirty-second Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Ta5+ and one Pt+0.67- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb6Ta4Al43 by Materials Project

Yb6Ta4Al43 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Yb is bonded in a 6-coordinate geometry to one Yb, one Ta, and fifteen Al atoms. The Yb–Yb bond length is 3.45 Å. The Yb–Ta bond length is 3.55 Å. There are a spread of Yb–Al bond distances ranging from 3.10–3.50 Å. There are two inequivalent Ta sites. In the first Ta site, Ta is bonded in a 10-coordinate geometry to two equivalent Yb and ten Al atoms. There are a spread of Ta–Al bond distances ranging from 2.64–2.77 Å. In the second Ta site, Ta is bonded in a cuboctahedral geometry to twelve Al atoms. There are six shorter (2.71 Å) and six longer (2.91 Å) Ta–Al bond lengths. There are seven inequivalent Al sites. In the first Al site, Al is bonded to three equivalent Yb and nine Al atoms to form a mixture of corner and face-sharing AlYb3Al9 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.76–2.86 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to four equivalent Yb and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.78–3.10 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to two equivalent Yb, one Ta, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.78–3.09 Å. In the fourth Al site, Al is bonded in a 10-coordinate geometry to two equivalent Yb, one Ta, and seven Al atoms. The Al–Al bond length is 2.90 Å. In the fifth Al site, Al is bonded in a 2-coordinate geometry to two equivalent Ta and ten Al atoms. There are two shorter (2.89 Å) and four longer (2.97 Å) Al–Al bond lengths. In the sixth Al site, Al is bonded in a 2-coordinate geometry to one Yb, two Ta, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.81–3.08 Å. In the seventh Al site, Al is bonded in a 12-coordinate geometry to two equivalent Yb, one Ta, and nine Al atoms. Both Al–Al bond lengths are 3.06 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y6Ta4Al43 by Materials Project

Y6Ta4Al43 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Y is bonded in a 6-coordinate geometry to one Y, one Ta, and fifteen Al atoms. The Y–Y bond length is 3.49 Å. The Y–Ta bond length is 3.49 Å. There are a spread of Y–Al bond distances ranging from 3.07–3.48 Å. There are two inequivalent Ta sites. In the first Ta site, Ta is bonded in a cuboctahedral geometry to twelve Al atoms. There are six shorter (2.71 Å) and six longer (2.90 Å) Ta–Al bond lengths. In the second Ta site, Ta is bonded in a 10-coordinate geometry to two equivalent Y and ten Al atoms. There are a spread of Ta–Al bond distances ranging from 2.65–2.76 Å. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to one Y, two Ta, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.77–3.07 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent Y, one Ta, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.76–3.05 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to four equivalent Y and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.79–3.09 Å. In the fourth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Y, one Ta, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.74–3.07 Å. In the fifth Al site, Al is bonded in a 10-coordinate geometry to two equivalent Y, one Ta, and seven Al atoms. There are two shorter (2.83 Å) and one longer (2.89 Å) Al–Al bond lengths. In the sixth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Ta and ten Al atoms. Both Al–Al bond lengths are 2.83 Å. In the seventh Al site, Al is bonded to three equivalent Y and nine Al atoms to form a mixture of corner and face-sharing AlY3Al9 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta6Ga5 by Materials Project

Ta6Ga5 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ta sites. In the first Ta site, Ta is bonded in a 12-coordinate geometry to six Ta and six Ga atoms. There are two shorter (2.74 Å) and four longer (3.02 Å) Ta–Ta bond lengths. There are four shorter (2.71 Å) and two longer (2.92 Å) Ta–Ga bond lengths. In the second Ta site, Ta is bonded in a 7-coordinate geometry to four equivalent Ta and seven Ga atoms. There are a spread of Ta–Ga bond distances ranging from 2.74–2.87 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 6-coordinate geometry to six equivalent Ta and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.74 Å. In the second Ga site, Ga is bonded in a 9-coordinate geometry to nine Ta atoms. In the third Ga site, Ga is bonded in a 8-coordinate geometry to eight Ta atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta5B6 by Materials Project

Ta5B6 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are three inequivalent Ta+3.60+ sites. In the first Ta+3.60+ site, Ta+3.60+ is bonded in a 7-coordinate geometry to seven B3- atoms. There are a spread of Ta–B bond distances ranging from 2.40–2.55 Å. In the second Ta+3.60+ site, Ta+3.60+ is bonded in a 7-coordinate geometry to seven B3- atoms. There are a spread of Ta–B bond distances ranging from 2.37–2.56 Å. In the third Ta+3.60+ site, Ta+3.60+ is bonded to twelve B3- atoms to form a mixture of edge and face-sharing TaB12 cuboctahedra. There are eight shorter (2.46 Å) and four longer (2.50 Å) Ta–B bond lengths. There are three inequivalent B3- sites. In the first B3- site, B3- is bonded in a 9-coordinate geometry to six Ta+3.60+ and three B3- atoms. There is one shorter (1.81 Å) and two longer (1.85 Å) B–B bond length. In the second B3- site, B3- is bonded in a 9-coordinate geometry to seven Ta+3.60+ and two equivalent B3- atoms. Both B–B bond lengths are 1.90 Å. In the third B3- site, B3- is bonded in a 9-coordinate geometry to seven Ta+3.60+ and two equivalent B3- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Ta3Cl9 by Materials Project

K2Ta3Cl9 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K is bonded in a 6-coordinate geometry to six Cl atoms. There are a spread of K–Cl bond distances ranging from 3.09–3.67 Å. There are two inequivalent Ta sites. In the first Ta site, Ta is bonded to five Cl atoms to form distorted corner-sharing TaCl5 square pyramids. There are a spread of Ta–Cl bond distances ranging from 2.47–2.59 Å. In the second Ta site, Ta is bonded to five Cl atoms to form distorted corner-sharing TaCl5 square pyramids. There are a spread of Ta–Cl bond distances ranging from 2.47–2.64 Å. There are six inequivalent Cl sites. In the first Cl site, Cl is bonded in a 2-coordinate geometry to two equivalent K and two equivalent Ta atoms. In the second Cl site, Cl is bonded to three equivalent K and one Ta atom to form a mixture of edge and corner-sharing ClK3Ta tetrahedra. In the third Cl site, Cl is bonded in a trigonal planar geometry to two equivalent K and one Ta atom. In the fourth Cl site, Cl is bonded in a 3-coordinate geometry to one K and two Ta atoms. In the fifth Cl site, Cl is bonded in a 2-coordinate geometry to two equivalent Ta atoms. In the sixth Cl site, Cl is bonded in a 2-coordinate geometry to two Ta atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg2Ta3N5 by Materials Project

Mg2Ta3N5 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six N3- atoms to form MgN6 octahedra that share corners with two equivalent MgN6 octahedra, corners with four TaN6 octahedra, edges with three MgN6 octahedra, and edges with nine TaN6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Mg–N bond distances ranging from 2.12–2.19 Å. In the second Mg2+ site, Mg2+ is bonded to six N3- atoms to form MgN6 octahedra that share corners with two equivalent TaN6 octahedra, corners with four MgN6 octahedra, edges with three MgN6 octahedra, and edges with nine TaN6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are four shorter (2.18 Å) and two longer (2.19 Å) Mg–N bond lengths. There are three inequivalent Ta+3.67+ sites. In the first Ta+3.67+ site, Ta+3.67+ is bonded to six N3- atoms to form TaN6 octahedra that share corners with two equivalent MgN6 octahedra, corners with four TaN6 octahedra, edges with six MgN6 octahedra, and edges with six TaN6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Ta–N bond distances ranging from 2.16–2.21 Å. In the second Ta+3.67+ site, Ta+3.67+ is bonded to six N3- atoms to form TaN6 octahedra that share corners with six TaN6 octahedra, edges with five TaN6 octahedra, and edges with seven MgN6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Ta–N bond distances ranging from 2.15–2.22 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 two equivalent TaN6 octahedra, corners with four MgN6 octahedra, edges with five MgN6 octahedra, and edges with seven TaN6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Ta–N bond distances ranging from 2.16–2.23 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded to three Mg2+ and three Ta+3.67+ atoms to form NMg3Ta3 octahedra that share corners with six NMg3Ta3 octahedra and edges with twelve NMg2Ta4 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. In the second N3- site, N3- is bonded to two equivalent Mg2+ and four Ta+3.67+ atoms to form a mixture of edge and corner-sharing NMg2Ta4 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. In the third N3- site, N3- is bonded to two equivalent Mg2+ and four Ta+3.67+ atoms to form a mixture of edge and corner-sharing NMg2Ta4 octahedra. The corner-sharing octahedra tilt angles range from 1–2°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta4Co2PdSe12 by Materials Project

Co2Ta4PdSe12 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Co2Ta4PdSe12 sheet oriented in the (2, 0, -1) direction. there are two inequivalent Ta+4.50+ sites. In the first Ta+4.50+ site, Ta+4.50+ is bonded to six Se2- atoms to form distorted TaSe6 pentagonal pyramids that share a cornercorner with one TaSe6 octahedra, edges with two equivalent TaSe6 pentagonal pyramids, and edges with two equivalent CoSe5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 52°. There are a spread of Ta–Se bond distances ranging from 2.53–2.64 Å. In the second Ta+4.50+ site, Ta+4.50+ is bonded to six Se2- atoms to form TaSe6 octahedra that share a cornercorner with one TaSe6 pentagonal pyramid, edges with four equivalent TaSe6 octahedra, and edges with two equivalent CoSe5 trigonal bipyramids. There are a spread of Ta–Se bond distances ranging from 2.55–2.72 Å. Co2+ is bonded to five Se2- atoms to form CoSe5 trigonal bipyramids that share edges with two equivalent TaSe6 octahedra, edges with two equivalent TaSe6 pentagonal pyramids, and edges with two equivalent CoSe5 trigonal bipyramids. There are three shorter (2.39 Å) and two longer (2.42 Å) Co–Se bond lengths. Pd2+ is bonded in a square co-planar geometry to four Se2- atoms. There are two shorter (2.47 Å) and two longer (2.49 Å) Pd–Se bond lengths. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Ta+4.50+ and one Pd2+ atom. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Ta+4.50+ and one Co2+ atom. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Ta+4.50+ atoms. In the fourth Se2- site, Se2- is bonded in a distorted T-shaped geometry to one Ta+4.50+ and two equivalent Co2+ atoms. In the fifth Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Ta+4.50+ and one Pd2+ atom. In the sixth Se2- site, Se2- is bonded in a 4-coordinate geometry to two Ta+4.50+ and two equivalent Co2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaTa2Tl by Materials Project

CaTa2Tl crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ca is bonded in a distorted body-centered cubic geometry to ten Ta and four equivalent Tl atoms. There are four shorter (3.04 Å) and six longer (3.51 Å) Ca–Ta bond lengths. All Ca–Tl bond lengths are 3.04 Å. There are two inequivalent Ta sites. In the first Ta site, Ta is bonded in a 4-coordinate geometry to six equivalent Ca, four equivalent Ta, and four equivalent Tl atoms. All Ta–Ta bond lengths are 3.04 Å. All Ta–Tl bond lengths are 3.04 Å. In the second Ta site, Ta is bonded to four equivalent Ca and four equivalent Ta atoms to form distorted edge-sharing TaCa4Ta4 tetrahedra. Tl is bonded in a distorted body-centered cubic geometry to four equivalent Ca and four equivalent Ta atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta3In2Cl9 by Materials Project

Ta3In2Cl9 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ta sites. In the first Ta site, Ta is bonded to five Cl atoms to form distorted corner-sharing TaCl5 square pyramids. There are a spread of Ta–Cl bond distances ranging from 2.47–2.66 Å. In the second Ta site, Ta is bonded to five Cl atoms to form distorted corner-sharing TaCl5 square pyramids. There are a spread of Ta–Cl bond distances ranging from 2.47–2.62 Å. In is bonded in a 3-coordinate geometry to three Cl atoms. There are a spread of In–Cl bond distances ranging from 3.07–3.15 Å. There are six inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted trigonal non-coplanar geometry to one Ta and two equivalent In atoms. In the second Cl site, Cl is bonded in a 2-coordinate geometry to two equivalent Ta atoms. In the third Cl site, Cl is bonded in a distorted trigonal planar geometry to one Ta and two equivalent In atoms. In the fourth Cl site, Cl is bonded in a 2-coordinate geometry to two Ta atoms. In the fifth Cl site, Cl is bonded in a 2-coordinate geometry to two Ta atoms. In the sixth Cl site, Cl is bonded in a 2-coordinate geometry to two equivalent Ta atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta6Mn(CS2)3 by Materials Project

Ta6Mn(CS2)3 crystallizes in the monoclinic C2/m 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 three C4- and three S2- atoms to form TaC3S3 octahedra that share corners with three TaC3S3 octahedra, edges with nine TaC3S3 octahedra, and a faceface with one MnS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are one shorter (2.23 Å) and two longer (2.24 Å) Ta–C bond lengths. There are two shorter (2.55 Å) and one longer (2.56 Å) Ta–S bond lengths. In the second Ta+3.67+ site, Ta+3.67+ is bonded to three C4- and three S2- atoms to form TaC3S3 octahedra that share corners with three TaC3S3 octahedra, corners with three equivalent MnS6 octahedra, and edges with nine TaC3S3 octahedra. The corner-sharing octahedra tilt angles range from 0–46°. There are one shorter (2.22 Å) and two longer (2.23 Å) Ta–C bond lengths. All Ta–S bond lengths are 2.52 Å. Mn2+ is bonded to six S2- atoms to form MnS6 octahedra that share corners with twelve equivalent TaC3S3 octahedra and faces with two equivalent TaC3S3 octahedra. The corner-sharing octahedral tilt angles are 46°. All Mn–S bond lengths are 2.48 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to six Ta+3.67+ atoms to form CTa6 octahedra that share corners with six STa3Mn trigonal pyramids, edges with six CTa6 octahedra, and edges with six STa3Mn trigonal pyramids. In the second C4- site, C4- is bonded to six Ta+3.67+ atoms to form CTa6 octahedra that share corners with six STa3Mn trigonal pyramids, edges with six equivalent CTa6 octahedra, and edges with six STa3Mn trigonal pyramids. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three Ta+3.67+ and one Mn2+ atom to form distorted STa3Mn trigonal pyramids that share corners with three CTa6 octahedra, corners with seven STa3Mn trigonal pyramids, edges with three CTa6 octahedra, and edges with two equivalent STa3Mn trigonal pyramids. The corner-sharing octahedral tilt angles are 10°. In the second S2- site, S2- is bonded to three Ta+3.67+ and one Mn2+ atom to form distorted STa3Mn trigonal pyramids that share corners with three CTa6 octahedra, corners with seven STa3Mn trigonal pyramids, edges with three CTa6 octahedra, and edges with two STa3Mn trigonal pyramids. The corner-sharing octahedral tilt angles are 10°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaBRu by Materials Project

TaRuB crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. there are two inequivalent Ta sites. In the first Ta site, Ta is bonded in a 11-coordinate geometry to six Ru and five B atoms. There are four shorter (2.76 Å) and two longer (2.89 Å) Ta–Ru bond lengths. There are four shorter (2.40 Å) and one longer (2.66 Å) Ta–B bond lengths. In the second Ta site, Ta is bonded in a 11-coordinate geometry to six Ru and five B atoms. There are two shorter (2.73 Å) and four longer (2.76 Å) Ta–Ru bond lengths. There are four shorter (2.49 Å) and one longer (2.58 Å) Ta–B bond lengths. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a 9-coordinate geometry to six Ta and three B atoms. There are two shorter (2.25 Å) and one longer (2.43 Å) Ru–B bond lengths. In the second Ru site, Ru is bonded in a 10-coordinate geometry to six Ta and four B atoms. There are two shorter (2.25 Å) and two longer (2.40 Å) Ru–B bond lengths. There are two inequivalent B sites. In the first B site, B is bonded in a 9-coordinate geometry to six Ta, two Ru, and one B atom. The B–B bond length is 1.95 Å. In the second B site, B is bonded in a 9-coordinate geometry to three Ta and six Ru atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta3(Bi2O7)2 by Materials Project

Ta3(Bi2O7)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ta+4.67+ sites. In the first Ta+4.67+ site, Ta+4.67+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with four TaO6 octahedra, corners with two equivalent BiO7 pentagonal bipyramids, and an edgeedge with one BiO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 34–36°. There are a spread of Ta–O bond distances ranging from 1.93–2.07 Å. In the second Ta+4.67+ site, Ta+4.67+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with four equivalent TaO6 octahedra, corners with two equivalent BiO7 pentagonal bipyramids, and edges with two equivalent BiO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 34–36°. There are a spread of Ta–O bond distances ranging from 1.96–2.06 Å. There are two inequivalent Bi+3.50+ sites. In the first Bi+3.50+ site, Bi+3.50+ is bonded to seven O2- atoms to form distorted BiO7 pentagonal bipyramids that share corners with three TaO6 octahedra, edges with two TaO6 octahedra, and edges with two equivalent BiO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 43–44°. There are a spread of Bi–O bond distances ranging from 2.28–2.59 Å. In the second Bi+3.50+ site, Bi+3.50+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.22–2.85 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ta+4.67+ and one Bi+3.50+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ta+4.67+ and three Bi+3.50+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Ta+4.67+ and three Bi+3.50+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Ta+4.67+ and three Bi+3.50+ atoms. In the fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Bi+3.50+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Ta+4.67+ and one Bi+3.50+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ta+4.67+ and one Bi+3.50+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta6Cr(CS2)3 by Materials Project

Ta6Cr(CS2)3 crystallizes in the monoclinic C2/m 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 three C4- and three S2- atoms to form TaC3S3 octahedra that share corners with three TaC3S3 octahedra, corners with three equivalent CrS6 octahedra, and edges with nine TaC3S3 octahedra. The corner-sharing octahedra tilt angles range from 0–46°. There are one shorter (2.22 Å) and two longer (2.23 Å) Ta–C bond lengths. There are two shorter (2.52 Å) and one longer (2.53 Å) Ta–S bond lengths. In the second Ta+3.67+ site, Ta+3.67+ is bonded to three C4- and three S2- atoms to form TaC3S3 octahedra that share corners with three TaC3S3 octahedra, edges with nine TaC3S3 octahedra, and a faceface with one CrS6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are one shorter (2.22 Å) and two longer (2.23 Å) Ta–C bond lengths. All Ta–S bond lengths are 2.56 Å. Cr2+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with twelve equivalent TaC3S3 octahedra and faces with two equivalent TaC3S3 octahedra. The corner-sharing octahedral tilt angles are 46°. There are two shorter (2.41 Å) and four longer (2.42 Å) Cr–S bond lengths. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to six Ta+3.67+ atoms to form CTa6 octahedra that share corners with six STa3Cr trigonal pyramids, edges with six equivalent CTa6 octahedra, and edges with six STa3Cr trigonal pyramids. In the second C4- site, C4- is bonded to six Ta+3.67+ atoms to form CTa6 octahedra that share corners with six STa3Cr trigonal pyramids, edges with six CTa6 octahedra, and edges with six STa3Cr trigonal pyramids. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three Ta+3.67+ and one Cr2+ atom to form distorted STa3Cr trigonal pyramids that share corners with three CTa6 octahedra, corners with seven STa3Cr trigonal pyramids, edges with three CTa6 octahedra, and edges with two STa3Cr trigonal pyramids. The corner-sharing octahedra tilt angles range from 10–11°. In the second S2- site, S2- is bonded to three Ta+3.67+ and one Cr2+ atom to form distorted STa3Cr trigonal pyramids that share corners with three CTa6 octahedra, corners with seven STa3Cr trigonal pyramids, edges with three CTa6 octahedra, and edges with two equivalent STa3Cr trigonal pyramids. The corner-sharing octahedra tilt angles range from 10–11°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta6Ti(CS2)3 by Materials Project

TiTa6(CS2)3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ti4+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with twelve equivalent TaC3S3 octahedra and faces with two equivalent TaC3S3 octahedra. The corner-sharing octahedral tilt angles are 46°. All Ti–S bond lengths are 2.44 Å. There are two inequivalent Ta+3.33+ sites. In the first Ta+3.33+ site, Ta+3.33+ is bonded to three C4- and three S2- atoms to form TaC3S3 octahedra that share corners with three equivalent TiS6 octahedra, corners with three TaC3S3 octahedra, and edges with nine TaC3S3 octahedra. The corner-sharing octahedra tilt angles range from 0–46°. All Ta–C bond lengths are 2.23 Å. All Ta–S bond lengths are 2.54 Å. In the second Ta+3.33+ site, Ta+3.33+ is bonded to three C4- and three S2- atoms to form TaC3S3 octahedra that share corners with three TaC3S3 octahedra, edges with nine TaC3S3 octahedra, and a faceface with one TiS6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. All Ta–C bond lengths are 2.23 Å. All Ta–S bond lengths are 2.56 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to six Ta+3.33+ atoms to form CTa6 octahedra that share corners with six STa3Ti trigonal pyramids, edges with six equivalent CTa6 octahedra, and edges with six STa3Ti trigonal pyramids. In the second C4- site, C4- is bonded to six Ta+3.33+ atoms to form CTa6 octahedra that share corners with six STa3Ti trigonal pyramids, edges with six CTa6 octahedra, and edges with six STa3Ti trigonal pyramids. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to one Ti4+ and three Ta+3.33+ atoms to form distorted STa3Ti trigonal pyramids that share corners with three CTa6 octahedra, corners with seven STa3Ti trigonal pyramids, edges with three CTa6 octahedra, and edges with two STa3Ti trigonal pyramids. The corner-sharing octahedral tilt angles are 10°. In the second S2- site, S2- is bonded to one Ti4+ and three Ta+3.33+ atoms to form distorted STa3Ti trigonal pyramids that share corners with three CTa6 octahedra, corners with seven STa3Ti trigonal pyramids, edges with three CTa6 octahedra, and edges with two equivalent STa3Ti trigonal pyramids. The corner-sharing octahedral tilt angles are 10°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta3Cr5N4 by Materials Project

(CrTaN)2TaCr3N2 crystallizes in the tetragonal P4mm space group. The structure is two-dimensional and consists of one CrTaN sheet oriented in the (0, 0, 1) direction and one TaCr3N2 sheet oriented in the (0, 0, 1) direction. In the CrTaN sheet, there are two inequivalent Ta sites. In the first Ta site, Ta is bonded to five N atoms to form a mixture of distorted corner and edge-sharing TaN5 square pyramids. There are four shorter (2.14 Å) and one longer (2.30 Å) Ta–N bond lengths. In the second Ta site, Ta is bonded to five N atoms to form a mixture of distorted corner and edge-sharing TaN5 square pyramids. There are four shorter (2.14 Å) and one longer (2.32 Å) Ta–N bond lengths. There are two inequivalent Cr sites. In the first Cr site, Cr is bonded in a single-bond geometry to one N atom. The Cr–N bond length is 2.10 Å. In the second Cr site, Cr is bonded in a single-bond geometry to one N atom. The Cr–N bond length is 2.08 Å. There are two inequivalent N sites. In the first N site, N is bonded to five Ta and one Cr atom to form a mixture of corner and edge-sharing NTa5Cr octahedra. The corner-sharing octahedral tilt angles are 19°. In the second N site, N is bonded to five Ta and one Cr atom to form a mixture of corner and edge-sharing NTa5Cr octahedra. The corner-sharing octahedral tilt angles are 18°. In the TaCr3N2 sheet, Ta is bonded to five N atoms to form TaN5 square pyramids that share corners with four equivalent TaN5 square pyramids, edges with four equivalent TaN5 square pyramids, and edges with four equivalent CrN5 square pyramids. There are four shorter (2.13 Å) and one longer (2.23 Å) Ta–N bond lengths. There are three inequivalent Cr sites. In the first Cr site, Cr is bonded in a single-bond geometry to one N atom. The Cr–N bond length is 2.06 Å. In the second Cr site, Cr is bonded in a single-bond geometry to one N atom. The Cr–N bond length is 1.87 Å. In the third Cr site, Cr is bonded to five N atoms to form CrN5 square pyramids that share corners with four equivalent CrN5 square pyramids, edges with four equivalent TaN5 square pyramids, and edges with four equivalent CrN5 square pyramids. There are four shorter (2.12 Å) and one longer (2.17 Å) Cr–N bond lengths. There are two inequivalent N sites. In the first N site, N is bonded to four equivalent Ta and two Cr atoms to form a mixture of corner and edge-sharing NTa4Cr2 octahedra. The corner-sharing octahedral tilt angles are 15°. In the second N site, N is bonded to one Ta and five Cr atoms to form NTaCr5 octahedra that share corners with four equivalent NTaCr5 octahedra and edges with eight NTa4Cr2 octahedra. The corner-sharing octahedral tilt angles are 12°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta6Co(CS2)3 by Materials Project

Ta6Co(CS2)3 crystallizes in the monoclinic C2/m 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 three C4- and three S2- atoms to form TaC3S3 octahedra that share corners with three TaC3S3 octahedra, corners with three equivalent CoS6 octahedra, and edges with nine TaC3S3 octahedra. The corner-sharing octahedra tilt angles range from 0–46°. There are a spread of Ta–C bond distances ranging from 2.22–2.24 Å. There are two shorter (2.51 Å) and one longer (2.52 Å) Ta–S bond lengths. In the second Ta+3.67+ site, Ta+3.67+ is bonded to three C4- and three S2- atoms to form TaC3S3 octahedra that share corners with three TaC3S3 octahedra, edges with nine TaC3S3 octahedra, and a faceface with one CoS6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are one shorter (2.22 Å) and two longer (2.24 Å) Ta–C bond lengths. All Ta–S bond lengths are 2.53 Å. Co2+ is bonded to six S2- atoms to form CoS6 octahedra that share corners with twelve equivalent TaC3S3 octahedra and faces with two equivalent TaC3S3 octahedra. The corner-sharing octahedral tilt angles are 46°. There are two shorter (2.34 Å) and four longer (2.35 Å) Co–S bond lengths. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to six Ta+3.67+ atoms to form CTa6 octahedra that share corners with six STa3Co trigonal pyramids, edges with six equivalent CTa6 octahedra, and edges with six STa3Co trigonal pyramids. In the second C4- site, C4- is bonded to six Ta+3.67+ atoms to form CTa6 octahedra that share corners with six STa3Co trigonal pyramids, edges with six CTa6 octahedra, and edges with six STa3Co trigonal pyramids. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three Ta+3.67+ and one Co2+ atom to form distorted STa3Co trigonal pyramids that share corners with three CTa6 octahedra, corners with seven STa3Co trigonal pyramids, edges with three CTa6 octahedra, and edges with two STa3Co trigonal pyramids. The corner-sharing octahedra tilt angles range from 9–11°. In the second S2- site, S2- is bonded to three Ta+3.67+ and one Co2+ atom to form distorted STa3Co trigonal pyramids that share corners with three CTa6 octahedra, corners with seven STa3Co trigonal pyramids, edges with three CTa6 octahedra, and edges with two equivalent STa3Co trigonal pyramids. The corner-sharing octahedra tilt angles range from 9–11°.

36 MATERIALS SCIENCE↗