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DOE OSTI2020

Materials Data on Ta2Fe by Materials Project

Ta2Fe crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are six inequivalent Ta sites. In the first Ta site, Ta is bonded to six Ta and six equivalent Fe atoms to form distorted TaTa6Fe6 cuboctahedra that share corners with eighteen equivalent FeTa9Fe3 cuboctahedra, edges with eighteen TaTa6Fe6 cuboctahedra, faces with six equivalent FeTa9Fe3 cuboctahedra, and faces with fourteen TaTa6Fe6 cuboctahedra. There are two shorter (2.91 Å) and four longer (2.92 Å) Ta–Ta bond lengths. There are four shorter (2.80 Å) and two longer (2.82 Å) Ta–Fe bond lengths. In the second Ta site, Ta is bonded to eight Ta and four equivalent Fe atoms to form distorted TaTa8Fe4 cuboctahedra that share corners with twelve TaTa8Fe4 cuboctahedra, edges with eight equivalent FeTa9Fe3 cuboctahedra, edges with sixteen TaTa6Fe6 cuboctahedra, faces with eight equivalent FeTa9Fe3 cuboctahedra, and faces with ten TaTa6Fe6 cuboctahedra. There are a spread of Ta–Ta bond distances ranging from 2.76–2.88 Å. All Ta–Fe bond lengths are 2.88 Å. In the third Ta site, Ta is bonded to eight Ta and four equivalent Fe atoms to form distorted TaTa8Fe4 cuboctahedra that share corners with twelve TaTa8Fe4 cuboctahedra, edges with eight equivalent FeTa9Fe3 cuboctahedra, edges with sixteen TaTa6Fe6 cuboctahedra, faces with eight equivalent FeTa9Fe3 cuboctahedra, and faces with ten TaTa6Fe6 cuboctahedra. There are a spread of Ta–Ta bond distances ranging from 2.76–2.92 Å. All Ta–Fe bond lengths are 2.88 Å. In the fourth Ta site, Ta is bonded to eight Ta and four equivalent Fe atoms to form distorted TaTa8Fe4 cuboctahedra that share corners with twelve TaTa8Fe4 cuboctahedra, edges with eight equivalent FeTa9Fe3 cuboctahedra, edges with sixteen TaTa6Fe6 cuboctahedra, faces with eight equivalent FeTa9Fe3 cuboctahedra, and faces with ten TaTa6Fe6 cuboctahedra. The Ta–Ta bond length is 2.90 Å. All Ta–Fe bond lengths are 2.88 Å. In the fifth Ta site, Ta is bonded to eight Ta and four equivalent Fe atoms to form distorted TaTa8Fe4 cuboctahedra that share corners with twelve TaTa8Fe4 cuboctahedra, edges with eight equivalent FeTa9Fe3 cuboctahedra, edges with sixteen TaTa6Fe6 cuboctahedra, faces with eight equivalent FeTa9Fe3 cuboctahedra, and faces with ten TaTa6Fe6 cuboctahedra. There are two shorter (2.76 Å) and one longer (2.90 Å) Ta–Ta bond lengths. All Ta–Fe bond lengths are 2.88 Å. In the sixth Ta site, Ta is bonded to eight Ta and four equivalent Fe atoms to form distorted TaTa8Fe4 cuboctahedra that share corners with twelve TaTa8Fe4 cuboctahedra, edges with eight equivalent FeTa9Fe3 cuboctahedra, edges with sixteen TaTa6Fe6 cuboctahedra, faces with eight equivalent FeTa9Fe3 cuboctahedra, and faces with ten TaTa6Fe6 cuboctahedra. There are a spread of Ta–Ta bond distances ranging from 2.76–2.92 Å. All Ta–Fe bond lengths are 2.88 Å. Fe is bonded to nine Ta and three equivalent Fe atoms to form distorted FeTa9Fe3 cuboctahedra that share corners with nine equivalent TaTa6Fe6 cuboctahedra, corners with nine equivalent FeTa9Fe3 cuboctahedra, edges with six equivalent FeTa9Fe3 cuboctahedra, edges with twelve TaTa8Fe4 cuboctahedra, faces with five equivalent FeTa9Fe3 cuboctahedra, and faces with fifteen TaTa6Fe6 cuboctahedra. There are two shorter (2.80 Å) and one longer (2.83 Å) Fe–Fe bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta5P3 by Materials Project

Ta5P3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are ten inequivalent Ta sites. In the first Ta site, Ta is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Ta–P bond distances ranging from 2.44–2.60 Å. In the second Ta site, Ta is bonded to five P atoms to form distorted edge-sharing TaP5 trigonal bipyramids. There are a spread of Ta–P bond distances ranging from 2.47–2.56 Å. In the third Ta site, Ta is bonded in a 4-coordinate geometry to five P atoms. There are a spread of Ta–P bond distances ranging from 2.58–2.95 Å. In the fourth Ta site, Ta is bonded in a 4-coordinate geometry to four P atoms. There are a spread of Ta–P bond distances ranging from 2.50–2.67 Å. In the fifth Ta site, Ta is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Ta–P bond distances ranging from 2.48–2.63 Å. In the sixth Ta site, Ta is bonded in a 4-coordinate geometry to five P atoms. There are a spread of Ta–P bond distances ranging from 2.54–2.96 Å. In the seventh Ta site, Ta is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Ta–P bond distances ranging from 2.55–2.92 Å. In the eighth Ta site, Ta is bonded in a distorted rectangular see-saw-like geometry to four P atoms. There are a spread of Ta–P bond distances ranging from 2.50–2.69 Å. In the ninth Ta site, Ta is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Ta–P bond distances ranging from 2.54–2.82 Å. In the tenth Ta site, Ta is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Ta–P bond distances ranging from 2.51–2.86 Å. There are six inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to nine Ta atoms. In the second P site, P is bonded in a 8-coordinate geometry to eight Ta atoms. In the third P site, P is bonded to seven Ta atoms to form distorted edge-sharing PTa7 pentagonal bipyramids. In the fourth P site, P is bonded to seven Ta atoms to form distorted edge-sharing PTa7 pentagonal bipyramids. In the fifth P site, P is bonded in a 8-coordinate geometry to eight Ta atoms. In the sixth P site, P is bonded in a 9-coordinate geometry to nine Ta atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta6S by Materials Project

Ta6S crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are six inequivalent Ta sites. In the first Ta site, Ta is bonded in a single-bond geometry to two equivalent Ta and one S atom. There are one shorter (2.98 Å) and one longer (3.01 Å) Ta–Ta bond lengths. The Ta–S bond length is 2.55 Å. In the second Ta site, Ta is bonded in a water-like geometry to two equivalent Ta and two equivalent S atoms. There are one shorter (2.89 Å) and one longer (2.90 Å) Ta–Ta bond lengths. There are one shorter (2.46 Å) and one longer (2.56 Å) Ta–S bond lengths. In the third Ta site, Ta is bonded in a single-bond geometry to two equivalent Ta and one S atom. There are one shorter (3.01 Å) and one longer (3.02 Å) Ta–Ta bond lengths. The Ta–S bond length is 2.51 Å. In the fourth Ta site, Ta is bonded in a water-like geometry to two equivalent Ta and two equivalent S atoms. There are one shorter (2.82 Å) and one longer (2.85 Å) Ta–Ta bond lengths. There are one shorter (2.48 Å) and one longer (2.49 Å) Ta–S bond lengths. In the fifth Ta site, Ta is bonded in a single-bond geometry to two equivalent Ta and one S atom. There are one shorter (2.98 Å) and one longer (3.00 Å) Ta–Ta bond lengths. The Ta–S bond length is 2.49 Å. In the sixth Ta site, Ta is bonded to twelve Ta atoms to form a mixture of corner and face-sharing TaTa12 cuboctahedra. Both Ta–Ta bond lengths are 2.66 Å. S is bonded in a 7-coordinate geometry to seven Ta atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba10Ta10(N3O7)3 by Materials Project

Ba10Ta10(N3O7)3 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are six inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to two equivalent N3- and ten O2- atoms to form BaN2O10 cuboctahedra that share corners with twelve BaN2O10 cuboctahedra, faces with six BaN2O10 cuboctahedra, and faces with eight TaNO5 octahedra. Both Ba–N bond lengths are 2.88 Å. There are a spread of Ba–O bond distances ranging from 2.89–2.96 Å. In the second Ba2+ site, Ba2+ is bonded to four equivalent N3- and eight O2- atoms to form BaN4O8 cuboctahedra that share corners with twelve BaN2O10 cuboctahedra, faces with six BaN2O10 cuboctahedra, and faces with eight TaNO5 octahedra. All Ba–N bond lengths are 2.92 Å. There are a spread of Ba–O bond distances ranging from 2.92–2.97 Å. In the third Ba2+ site, Ba2+ is bonded to four equivalent N3- and eight O2- atoms to form BaN4O8 cuboctahedra that share corners with twelve BaN4O8 cuboctahedra, faces with six BaN4O8 cuboctahedra, and faces with eight equivalent TaN2O4 octahedra. All Ba–N bond lengths are 2.92 Å. There are four shorter (2.93 Å) and four longer (2.94 Å) Ba–O bond lengths. In the fourth Ba2+ site, Ba2+ is bonded to four N3- and eight O2- atoms to form BaN4O8 cuboctahedra that share corners with twelve BaN2O10 cuboctahedra, faces with six BaN2O10 cuboctahedra, and faces with eight TaN2O4 octahedra. There are two shorter (2.92 Å) and two longer (2.94 Å) Ba–N bond lengths. There are six shorter (2.92 Å) and two longer (2.94 Å) Ba–O bond lengths. In the fifth Ba2+ site, Ba2+ is bonded to four N3- and eight O2- atoms to form BaN4O8 cuboctahedra that share corners with twelve BaN4O8 cuboctahedra, faces with six BaN4O8 cuboctahedra, and faces with eight TaN2O4 octahedra. All Ba–N bond lengths are 2.93 Å. There are four shorter (2.92 Å) and four longer (2.93 Å) Ba–O bond lengths. In the sixth Ba2+ site, Ba2+ is bonded to four equivalent N3- and eight O2- atoms to form BaN4O8 cuboctahedra that share corners with twelve BaN4O8 cuboctahedra, faces with six BaN4O8 cuboctahedra, and faces with eight equivalent TaN2O4 octahedra. All Ba–N bond lengths are 2.93 Å. There are four shorter (2.92 Å) and four longer (2.93 Å) Ba–O bond lengths. There are five inequivalent Ta+4.90+ sites. In the first Ta+4.90+ site, Ta+4.90+ is bonded to one N3- and five O2- atoms to form TaNO5 octahedra that share corners with six TaNO5 octahedra and faces with eight BaN2O10 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–9°. The Ta–N bond length is 1.92 Å. There are four shorter (2.07 Å) and one longer (2.21 Å) Ta–O bond lengths. In the second Ta+4.90+ site, Ta+4.90+ is bonded to two N3- and four O2- atoms to form TaN2O4 octahedra that share corners with six TaNO5 octahedra and faces with eight BaN4O8 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are one shorter (2.03 Å) and one longer (2.17 Å) Ta–N bond lengths. All Ta–O bond lengths are 2.07 Å. In the third Ta+4.90+ site, Ta+4.90+ is bonded to two equivalent N3- and four O2- atoms to form TaN2O4 octahedra that share corners with six TaN2O4 octahedra and faces with eight BaN4O8 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. Both Ta–N bond lengths are 2.07 Å. There are three shorter (2.07 Å) and one longer (2.08 Å) Ta–O bond lengths. In the fourth Ta+4.90+ site, Ta+4.90+ is bonded to two equivalent N3- and four O2- atoms to form TaN2O4 octahedra that share corners with six TaNO5 octahedra and faces with eight BaN2O10 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. Both Ta–N bond lengths are 2.07 Å. There are a spread of Ta–O bond distances ranging from 2.04–2.09 Å. In the fifth Ta+4.90+ site, Ta+4.90+ is bonded to two equivalent N3- and four O2- atoms to form TaN2O4 octahedra that share corners with six TaN2O4 octahedra and faces with eight BaN4O8 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. Both Ta–N bond lengths are 2.07 Å. There are three shorter (2.07 Å) and one longer (2.08 Å) Ta–O bond lengths. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Ta+4.90+ atoms. In the second N3- site, N3- is bonded in a distorted linear geometry to four equivalent Ba2+ and two Ta+4.90+ atoms. In the third N3- site, N3- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Ta+4.90+ atoms. In the fourth N3- site, N3- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Ta+4.90+ atoms. In the fifth N3- site, N3- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Ta+4.90+ atoms. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Ta+4.90+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Ta+4.90+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Ta+4.90+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Ta+4.90+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Ta+4.90+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two Ta+4.90+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Ta+4.90+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two Ta+4.90+ atoms. In the ninth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two Ta+4.90+ atoms. In the tenth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Ta+4.90+ atoms. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Ta+4.90+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta6V3Ni3C2 by Materials Project

Ta6V3Ni3C2 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are six inequivalent Ta sites. In the first Ta site, Ta is bonded in a 2-coordinate geometry to four V, two equivalent Ni, and two equivalent C atoms. There are two shorter (2.93 Å) and two longer (2.97 Å) Ta–V bond lengths. Both Ta–Ni bond lengths are 2.78 Å. Both Ta–C bond lengths are 2.19 Å. In the second Ta site, Ta is bonded in a distorted bent 150 degrees geometry to four Ni and two equivalent C atoms. There are two shorter (2.80 Å) and two longer (2.99 Å) Ta–Ni bond lengths. Both Ta–C bond lengths are 2.15 Å. In the third Ta site, Ta is bonded in a distorted bent 150 degrees geometry to two V, three Ni, and two C atoms. There are one shorter (2.94 Å) and one longer (2.95 Å) Ta–V bond lengths. There are a spread of Ta–Ni bond distances ranging from 2.78–2.98 Å. There are one shorter (2.17 Å) and one longer (2.18 Å) Ta–C bond lengths. In the fourth Ta site, Ta is bonded in a distorted bent 150 degrees geometry to two equivalent V, four Ni, and two equivalent C atoms. Both Ta–V bond lengths are 2.94 Å. There are two shorter (2.81 Å) and two longer (3.02 Å) Ta–Ni bond lengths. Both Ta–C bond lengths are 2.15 Å. In the fifth Ta site, Ta is bonded in a distorted bent 150 degrees geometry to two equivalent V, two equivalent Ni, and two equivalent C atoms. Both Ta–V bond lengths are 2.77 Å. Both Ta–Ni bond lengths are 2.95 Å. Both Ta–C bond lengths are 2.17 Å. In the sixth Ta site, Ta is bonded in a distorted bent 150 degrees geometry to two V, three Ni, and two C atoms. There are one shorter (2.78 Å) and one longer (2.98 Å) Ta–V bond lengths. There are one shorter (2.80 Å) and two longer (2.96 Å) Ta–Ni bond lengths. There are one shorter (2.16 Å) and one longer (2.17 Å) Ta–C bond lengths. There are three inequivalent V sites. In the first V site, V is bonded in a 12-coordinate geometry to one V and five Ni atoms. The V–V bond length is 2.54 Å. There are a spread of V–Ni bond distances ranging from 2.39–2.47 Å. In the second V site, V is bonded to six Ta, two equivalent V, and four Ni atoms to form distorted VTa6V2Ni4 cuboctahedra that share corners with three equivalent NiTa6V5Ni cuboctahedra, edges with six CTa6 octahedra, faces with two equivalent NiTa6V5Ni cuboctahedra, and faces with four VTa6V2Ni4 cuboctahedra. Both V–V bond lengths are 2.53 Å. There are a spread of V–Ni bond distances ranging from 2.41–2.50 Å. In the third V site, V is bonded to six Ta, four V, and two equivalent Ni atoms to form distorted VTa6V4Ni2 cuboctahedra that share a cornercorner with one VTa6V4Ni2 cuboctahedra, corners with two equivalent NiTa6V5Ni cuboctahedra, corners with three equivalent CTa6 octahedra, faces with two equivalent NiTa6V5Ni cuboctahedra, faces with three VTa6V2Ni4 cuboctahedra, and faces with three CTa6 octahedra. The corner-sharing octahedra tilt angles range from 42–44°. The V–V bond length is 2.64 Å. Both V–Ni bond lengths are 2.59 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to six Ta, five V, and one Ni atom to form distorted NiTa6V5Ni cuboctahedra that share a cornercorner with one NiTa6V5Ni cuboctahedra, corners with five VTa6V2Ni4 cuboctahedra, corners with three equivalent CTa6 octahedra, a faceface with one NiTa6V5Ni cuboctahedra, faces with four VTa6V2Ni4 cuboctahedra, and faces with three CTa6 octahedra. The corner-sharing octahedra tilt angles range from 44–46°. The Ni–Ni bond length is 2.52 Å. In the second Ni site, Ni is bonded in a 12-coordinate geometry to six Ta, three V, and three Ni atoms. There are one shorter (2.56 Å) and two longer (2.57 Å) Ni–Ni bond lengths. In the third Ni site, Ni is bonded in a 12-coordinate geometry to six Ta, three V, and three Ni atoms. The Ni–Ni bond length is 2.59 Å. There are two inequivalent C sites. In the first C site, C is bonded to six Ta atoms to form CTa6 octahedra that share corners with three equivalent VTa6V4Ni2 cuboctahedra, corners with six CTa6 octahedra, edges with four equivalent VTa6V2Ni4 cuboctahedra, a faceface with one VTa6V4Ni2 cuboctahedra, and faces with two equivalent NiTa6V5Ni cuboctahedra. The corner-sharing octahedra tilt angles range from 38–42°. In the second C site, C is bonded to six Ta atoms to form CTa6 octahedra that share corners with three equivalent NiTa6V5Ni cuboctahedra, corners with six CTa6 octahedra, edges with two equivalent VTa6V2Ni4 cuboctahedra, a faceface with one NiTa6V5Ni cuboctahedra, and faces with two equivalent VTa6V4Ni2 cuboctahedra. The corner-sharing octahedra tilt angles range from 37–42°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K5Na3Ta3Nb5O20 by Materials Project

K5Na3Ta3Nb5O20 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.82–3.00 Å. In the second K1+ site, K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.81–3.18 Å. In the third K1+ site, K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.58–3.03 Å. In the fourth K1+ site, K1+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.82–2.97 Å. In the fifth K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.64–3.15 Å. In the sixth K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.73–3.00 Å. In the seventh K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.66–3.09 Å. In the eighth K1+ site, K1+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.78–2.97 Å. In the ninth K1+ site, K1+ is bonded in a distorted q6 geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.69–2.95 Å. In the tenth K1+ site, K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.73–3.03 Å. In the eleventh K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.66–3.12 Å. In the twelfth K1+ site, K1+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.74–2.94 Å. In the thirteenth K1+ site, K1+ is bonded in a distorted q6 geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.78–2.93 Å. In the fourteenth K1+ site, K1+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.81–2.93 Å. In the fifteenth K1+ site, K1+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.72–2.99 Å. In the sixteenth K1+ site, K1+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.78–3.00 Å. In the seventeenth K1+ site, K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.76–3.13 Å. In the eighteenth K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.53–2.99 Å. In the nineteenth K1+ site, K1+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.79–3.03 Å. In the twentieth K1+ site, K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.65–3.27 Å. There are twelve inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.94 Å. In the second Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.86 Å. In the third Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–3.03 Å. In the fourth Na1+ site, Na1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Na–O bond distances ranging from 2.65–3.09 Å. In the fifth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.40–2.91 Å. In the sixth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.96 Å. In the seventh Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.45–2.68 Å. In the eighth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.48–2.88 Å. In the ninth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.48–2.73 Å. In the tenth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.42–2.92 Å. In the eleventh Na1+ site, Na1+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–3.07 Å. In the twelfth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.45–2.98 Å. There are twelve inequivalent Ta+4.33+ sites. In the first Ta+4.33+ site, Ta+4.33+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with four TaO6 octahedra and a cornercorner with one NbO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of Ta–O bond distances ranging from 1.93–2.27 Å. In the second Ta+4.33+ site, Ta+4.33+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with four TaO6 octahedra and a cornercorner with one NbO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 1–11°. There are a spread of Ta–O bond distances ranging from 1.95–2.12 Å. In the third Ta+4.33+ site, Ta+4.33+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with four TaO6 octahedra and a cornercorner with one NbO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 1–10°. There are a spread of Ta–O bond distances ranging from 1.92–2.27 Å. In the fourth Ta+4.33+ site, Ta+4.33+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two TaO6 octahedra, corners with two NbO6 octahedra, and a cornercorner with one NbO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 1–14°. There are a spread of Ta–O bond distances ranging from 1.96–2.16 Å. In the fifth Ta+4.33+ site, Ta+4.33+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with four TaO6 octahedra and a cornercorner with one NbO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of Ta–O bond distances ranging from 1.95–2.12 Å. In the sixth Ta+4.33+ site, Ta+4.33+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two TaO6 octahedra, corners with two NbO6 octahedra, and a cornercorner with one NbO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of Ta–O bond distances ranging from 1.99–2.07 Å. In the seventh Ta+4.33+ site, Ta+4.33+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with four TaO6 octahedra and a cornercorner with one NbO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 2–10°. There are a spread of Ta–O bond distances ranging from 1.94–2.16 Å. In the eighth Ta+4.33+ site, Ta+4.33+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with four TaO6 octahedra and a cornercorner with one NbO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 1–11°. There are a spread of Ta–O bond distances ranging from 1.94–2.16 Å. In the ninth Ta+4.33+ site, Ta+4.33+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two TaO6 octahedra, corners with two NbO6 octahedra, and a cornercorner with one NbO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 1–13°. There are a spread of Ta–O bond distances ranging from 1.95–2.19 Å. In the tenth Ta+4.33+ site, Ta+4.33+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with four TaO6 octahedra and a cornercorner with one NbO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 1–10°. There are a spread of Ta–O bond distances ranging from 1.93–2.16 Å. In the eleventh Ta+4.33+ site, Ta+4.33+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two TaO6 octahedra, corners with two NbO6 octahedra, and a cornercorner with one NbO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 1–11°. There are a spread of Ta–O bond distances ranging from 1.97–2.10 Å. In the twelfth Ta+4.33+ site, Ta+4.33+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with four TaO6 octahedra and corners with two NbO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 1–9°. There are a spread of Ta–O bond distances ranging from 1.97–2.13 Å. There are twenty inequivalent Nb+3.80+ sites. In the first Nb+3.80+ site, Nb+3.80+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two TaO6 octahedra, corners with two NbO6 octahedra, and corners with two NbO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 1–13°. There are a spread of Nb–O bond distances ranging from 2.00–2.16 Å. In the second Nb+3.80+ site, Nb+3.80+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two TaO6 octahedra, corners with two NbO6 octahedra, and a cornercorner with one NbO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 1–11°. There are a spread of Nb–O bond distances ranging from 2.03–2.20 Å. In the third Nb+3.80+ site, Nb+3.80+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two TaO6 octahedra, corners with two NbO6 octahedra, and a cornercorner with one NbO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of Nb–O bond distances ranging from 2.00–2.12 Å. In the fourth Nb+3.80+ site, Nb+3.80+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two TaO6 octahedra, corners with two NbO6 octahedra, and a cornercorner with one NbO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 1–14°. There are a spread of Nb–O bond distances ranging from 2.00–2.26 Å. In the fifth Nb+3.80+ site, Nb+3.80+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Nb–O bond distances ranging from 1.94–2.13 Å. In the sixth Nb+3.80+ site, Nb+3.80+ is bonded to four O2- atoms to form distorted NbO4 trigonal pyramids that share a cornercorner with one TaO6 octahedra, a cornercorner with one NbO6 octahedra, and corners with two NbO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 20–30°. There are a spread of Nb–O bond distances ranging from 1.91–2.02 Å. In the seventh Nb+3.80+ site, Nb+3.80+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Nb–O bond distances ranging from 1.97–2.09 Å. In the eighth Nb+3.80+ site, Nb+3.80+ is bonded to four O2- atoms to form NbO4 trigonal pyramids that share a cornercorner with one TaO6 octahedra, a cornercorner with one NbO6 octahedra, and corners with two NbO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 27–34°. There are a spread of Nb–O bond distances ranging from 1.91–2.02 Å. In the ninth Nb+3.80+ site, Nb+3.80+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Nb–O bond distances ranging from 1.93–2.09 Å. In the tenth Nb+3.80+ site, Nb+3.80+ is bonded to four O2- atoms to form distorted NbO4 trigonal pyramids that share corners with two TaO6 octahedra and corners with two NbO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 20–35°. There are a spread of Nb–O bond distances ranging from 1.91–2.01 Å. In the eleventh Nb+3.80+ site, Nb+3

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaCo by Materials Project

CoTa is Frank-Kasper $\mu$ Phase-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are seven inequivalent Ta sites. In the first Ta site, Ta is bonded in a 10-coordinate geometry to seven Ta and nine equivalent Co atoms. There are a spread of Ta–Ta bond distances ranging from 2.74–2.92 Å. There are three shorter (2.81 Å) and six longer (3.03 Å) Ta–Co bond lengths. In the second Ta site, Ta is bonded in a 6-coordinate geometry to four Ta and twelve Co atoms. There are one shorter (2.77 Å) and three longer (2.88 Å) Ta–Ta bond lengths. There are a spread of Ta–Co bond distances ranging from 2.63–3.03 Å. In the third Ta site, Ta is bonded in a 8-coordinate geometry to two Ta and six equivalent Co atoms. The Ta–Ta bond length is 2.67 Å. All Ta–Co bond lengths are 2.65 Å. In the fourth Ta site, Ta is bonded in a 8-coordinate geometry to two Ta and six equivalent Co atoms. All Ta–Co bond lengths are 2.66 Å. In the fifth Ta site, Ta is bonded in a 6-coordinate geometry to six Co atoms. There are three shorter (2.68 Å) and three longer (2.79 Å) Ta–Co bond lengths. In the sixth Ta site, Ta is bonded in a 6-coordinate geometry to six Co atoms. There are three shorter (2.68 Å) and three longer (2.74 Å) Ta–Co bond lengths. In the seventh Ta site, Ta is bonded to six equivalent Ta and six equivalent Co atoms to form distorted TaTa6Co6 cuboctahedra that share corners with twelve equivalent CoTa8Co4 cuboctahedra, edges with six equivalent TaTa6Co6 cuboctahedra, and faces with eighteen equivalent CoTa8Co4 cuboctahedra. All Ta–Co bond lengths are 2.55 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded to seven Ta and five Co atoms to form distorted CoTa7Co5 cuboctahedra that share corners with fifteen CoTa7Co5 cuboctahedra, edges with five CoTa7Co5 cuboctahedra, and faces with thirteen CoTa6Co6 cuboctahedra. There are three shorter (2.43 Å) and two longer (2.49 Å) Co–Co bond lengths. In the second Co site, Co is bonded to eight Ta and four equivalent Co atoms to form distorted CoTa8Co4 cuboctahedra that share corners with two equivalent TaTa6Co6 cuboctahedra, corners with thirteen CoTa7Co5 cuboctahedra, edges with five CoTa7Co5 cuboctahedra, faces with three equivalent TaTa6Co6 cuboctahedra, and faces with ten equivalent CoTa8Co4 cuboctahedra. There are two shorter (2.40 Å) and two longer (2.52 Å) Co–Co bond lengths. In the third Co site, Co is bonded to six equivalent Ta and six equivalent Co atoms to form CoTa6Co6 cuboctahedra that share corners with twelve equivalent CoTa7Co5 cuboctahedra, edges with six equivalent CoTa6Co6 cuboctahedra, and faces with eighteen equivalent CoTa7Co5 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na4SrTa5O15 by Materials Project

Na4SrTa5O15 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to twelve O2- atoms to form distorted NaO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight NaO12 cuboctahedra, a faceface with one SrO12 cuboctahedra, faces with five NaO12 cuboctahedra, and faces with eight TaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.62–3.04 Å. In the second Na1+ site, Na1+ is bonded to twelve O2- atoms to form distorted NaO12 cuboctahedra that share corners with three equivalent SrO12 cuboctahedra, corners with nine NaO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four NaO12 cuboctahedra, and faces with eight TaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.62–3.05 Å. In the third Na1+ site, Na1+ is bonded to twelve O2- atoms to form distorted NaO12 cuboctahedra that share corners with two equivalent SrO12 cuboctahedra, corners with ten NaO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four NaO12 cuboctahedra, and faces with eight TaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.62–3.04 Å. In the fourth Na1+ site, Na1+ is bonded to twelve O2- atoms to form distorted NaO12 cuboctahedra that share corners with two equivalent SrO12 cuboctahedra, corners with ten NaO12 cuboctahedra, a faceface with one SrO12 cuboctahedra, faces with five NaO12 cuboctahedra, and faces with eight TaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.62–3.03 Å. In the fifth Na1+ site, Na1+ is bonded to twelve O2- atoms to form distorted NaO12 cuboctahedra that share corners with two equivalent SrO12 cuboctahedra, corners with ten NaO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four NaO12 cuboctahedra, and faces with eight TaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.62–3.03 Å. Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share a cornercorner with one SrO12 cuboctahedra, corners with eleven NaO12 cuboctahedra, faces with six NaO12 cuboctahedra, and faces with eight TaO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.61–3.01 Å. There are six inequivalent Ta+4.80+ sites. In the first Ta+4.80+ site, Ta+4.80+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra, faces with two equivalent SrO12 cuboctahedra, and faces with six NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–18°. There are four shorter (2.00 Å) and two longer (2.01 Å) Ta–O bond lengths. In the second Ta+4.80+ site, Ta+4.80+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra, faces with two equivalent SrO12 cuboctahedra, and faces with six NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–18°. There are two shorter (2.00 Å) and four longer (2.01 Å) Ta–O bond lengths. In the third Ta+4.80+ site, Ta+4.80+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra, a faceface with one SrO12 cuboctahedra, and faces with seven NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–18°. There are three shorter (1.99 Å) and three longer (2.02 Å) Ta–O bond lengths. In the fourth Ta+4.80+ site, Ta+4.80+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra, faces with two equivalent SrO12 cuboctahedra, and faces with six NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–18°. There are two shorter (2.00 Å) and four longer (2.01 Å) Ta–O bond lengths. In the fifth Ta+4.80+ site, Ta+4.80+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra, faces with two equivalent SrO12 cuboctahedra, and faces with six NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–18°. There are a spread of Ta–O bond distances ranging from 1.98–2.04 Å. In the sixth Ta+4.80+ site, Ta+4.80+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra, a faceface with one SrO12 cuboctahedra, and faces with seven NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–18°. There are a spread of Ta–O bond distances ranging from 1.98–2.02 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+, one Sr2+, and two Ta+4.80+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+, one Sr2+, and two Ta+4.80+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+, one Sr2+, and two Ta+4.80+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to four Na1+ and two Ta+4.80+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+, one Sr2+, and two Ta+4.80+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to three Na1+, one Sr2+, and two Ta+4.80+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to three Na1+, one Sr2+, and two Ta+4.80+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to three Na1+, one Sr2+, and two Ta+4.80+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to three Na1+, one Sr2+, and two Ta+4.80+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to four Na1+ and two Ta+4.80+ atoms. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to four Na1+ and two equivalent Ta+4.80+ atoms. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to three Na1+, one Sr2+, and two Ta+4.80+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to three Na1+, one Sr2+, and two Ta+4.80+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to three Na1+, one Sr2+, and two Ta+4.80+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted linear geometry to four Na1+ and two Ta+4.80+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Na1+, two equivalent Sr2+, and two equivalent Ta+4.80+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta20Pd9S50 by Materials Project

Ta20Pd9S50 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are six inequivalent Ta+4.10+ sites. In the first Ta+4.10+ site, Ta+4.10+ is bonded to seven S2- atoms to form distorted TaS7 pentagonal bipyramids that share edges with two equivalent TaS7 pentagonal bipyramids, edges with two equivalent TaS6 pentagonal pyramids, and faces with two equivalent TaS7 pentagonal bipyramids. There are a spread of Ta–S bond distances ranging from 2.48–2.68 Å. In the second Ta+4.10+ site, Ta+4.10+ is bonded to seven S2- atoms to form distorted TaS7 pentagonal bipyramids that share edges with two TaS7 pentagonal bipyramids, edges with two TaS6 pentagonal pyramids, and faces with two TaS7 pentagonal bipyramids. There are a spread of Ta–S bond distances ranging from 2.48–2.73 Å. In the third Ta+4.10+ site, Ta+4.10+ is bonded to seven S2- atoms to form distorted TaS7 pentagonal bipyramids that share edges with two TaS7 pentagonal bipyramids, edges with two TaS6 pentagonal pyramids, and faces with two TaS7 pentagonal bipyramids. There are a spread of Ta–S bond distances ranging from 2.48–2.69 Å. In the fourth Ta+4.10+ site, Ta+4.10+ is bonded to six S2- atoms to form distorted TaS6 pentagonal pyramids that share edges with two TaS7 pentagonal bipyramids and edges with two TaS6 pentagonal pyramids. There are a spread of Ta–S bond distances ranging from 2.46–2.48 Å. In the fifth Ta+4.10+ site, Ta+4.10+ is bonded to six S2- atoms to form distorted TaS6 pentagonal pyramids that share edges with two TaS7 pentagonal bipyramids and edges with two TaS6 pentagonal pyramids. There are a spread of Ta–S bond distances ranging from 2.46–2.48 Å. In the sixth Ta+4.10+ site, Ta+4.10+ is bonded to six S2- atoms to form distorted TaS6 pentagonal pyramids that share edges with two equivalent TaS7 pentagonal bipyramids and edges with two equivalent TaS6 pentagonal pyramids. There are a spread of Ta–S bond distances ranging from 2.46–2.48 Å. There are five inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded in a square co-planar geometry to four S2- atoms. There are two shorter (2.35 Å) and two longer (2.36 Å) Pd–S bond lengths. In the second Pd2+ site, Pd2+ is bonded in a square co-planar geometry to four S2- atoms. There are two shorter (2.35 Å) and two longer (2.36 Å) Pd–S bond lengths. In the third Pd2+ site, Pd2+ is bonded in a square co-planar geometry to four S2- atoms. There are two shorter (2.35 Å) and two longer (2.36 Å) Pd–S bond lengths. In the fourth Pd2+ site, Pd2+ is bonded in a distorted square co-planar geometry to four S2- atoms. There are two shorter (2.50 Å) and two longer (2.51 Å) Pd–S bond lengths. In the fifth Pd2+ site, Pd2+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are two shorter (2.47 Å) and two longer (2.49 Å) Pd–S bond lengths. There are fifteen inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three Ta+4.10+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three Ta+4.10+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to three Ta+4.10+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to three Ta+4.10+ and one Pd2+ atom. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to three Ta+4.10+ and two Pd2+ atoms. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to three Ta+4.10+ and two equivalent Pd2+ atoms. In the seventh S2- site, S2- is bonded in a 3-coordinate geometry to two Ta+4.10+ and one Pd2+ atom. In the eighth S2- site, S2- is bonded in a 3-coordinate geometry to two Ta+4.10+ and one Pd2+ atom. In the ninth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Ta+4.10+ and one Pd2+ atom. In the tenth S2- site, S2- is bonded in a 3-coordinate geometry to three Ta+4.10+ atoms. In the eleventh S2- site, S2- is bonded in a 3-coordinate geometry to three Ta+4.10+ atoms. In the twelfth S2- site, S2- is bonded in a 3-coordinate geometry to three Ta+4.10+ atoms. In the thirteenth S2- site, S2- is bonded in a 3-coordinate geometry to two Ta+4.10+ and one Pd2+ atom. In the fourteenth S2- site, S2- is bonded in a 3-coordinate geometry to two Ta+4.10+ and one Pd2+ atom. In the fifteenth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Ta+4.10+ and one Pd2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaCrNi by Materials Project

TaCrNi crystallizes in the orthorhombic Amm2 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, seven Cr, and five Ni atoms. There are two shorter (2.97 Å) and two longer (2.98 Å) Ta–Ta bond lengths. There are a spread of Ta–Cr bond distances ranging from 2.83–2.91 Å. There are a spread of Ta–Ni bond distances ranging from 2.81–2.84 Å. In the second Ta site, Ta is bonded in a 12-coordinate geometry to four Ta, five Cr, and seven Ni atoms. There are one shorter (2.96 Å) and one longer (2.97 Å) Ta–Ta bond lengths. There are a spread of Ta–Cr bond distances ranging from 2.81–2.94 Å. There are a spread of Ta–Ni bond distances ranging from 2.82–2.89 Å. In the third Ta site, Ta is bonded in a 12-coordinate geometry to four Ta, five Cr, and seven Ni atoms. There are one shorter (2.97 Å) and two longer (2.98 Å) Ta–Ta bond lengths. There are a spread of Ta–Cr bond distances ranging from 2.81–2.94 Å. There are a spread of Ta–Ni bond distances ranging from 2.82–2.89 Å. In the fourth Ta site, Ta is bonded in a 12-coordinate geometry to four Ta, seven Cr, and five Ni atoms. The Ta–Ta bond length is 2.97 Å. There are a spread of Ta–Cr bond distances ranging from 2.83–2.91 Å. There are a spread of Ta–Ni bond distances ranging from 2.81–2.84 Å. There are two inequivalent Cr sites. In the first Cr site, Cr is bonded to six Ta, two equivalent Cr, and four Ni atoms to form distorted CrTa6Cr2Ni4 cuboctahedra that share corners with four equivalent CrTa6Cr4Ni2 cuboctahedra, corners with eight NiTa6Cr6 cuboctahedra, edges with six equivalent CrTa6Cr2Ni4 cuboctahedra, faces with eight CrTa6Cr2Ni4 cuboctahedra, and faces with twelve NiTa6Cr6 cuboctahedra. Both Cr–Cr bond lengths are 2.41 Å. There are a spread of Cr–Ni bond distances ranging from 2.43–2.47 Å. In the second Cr site, Cr is bonded to six Ta, four Cr, and two equivalent Ni atoms to form distorted CrTa6Cr4Ni2 cuboctahedra that share corners with eight CrTa6Cr2Ni4 cuboctahedra, corners with ten NiTa6Cr2Ni4 cuboctahedra, edges with two equivalent CrTa6Cr4Ni2 cuboctahedra, edges with four equivalent NiTa6Cr2Ni4 cuboctahedra, faces with eight NiTa6Cr6 cuboctahedra, and faces with ten CrTa6Cr2Ni4 cuboctahedra. There are one shorter (2.39 Å) and one longer (2.41 Å) Cr–Cr bond lengths. There are one shorter (2.41 Å) and one longer (2.50 Å) Cr–Ni bond lengths. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to six Ta and six Cr atoms to form NiTa6Cr6 cuboctahedra that share corners with four equivalent CrTa6Cr2Ni4 cuboctahedra, corners with fourteen NiTa6Cr6 cuboctahedra, edges with six NiTa6Cr6 cuboctahedra, faces with four equivalent NiTa6Cr2Ni4 cuboctahedra, and faces with fourteen CrTa6Cr2Ni4 cuboctahedra. In the second Ni site, Ni is bonded to six Ta, two equivalent Cr, and four Ni atoms to form distorted NiTa6Cr2Ni4 cuboctahedra that share corners with eight NiTa6Cr6 cuboctahedra, corners with ten CrTa6Cr2Ni4 cuboctahedra, edges with two equivalent NiTa6Cr2Ni4 cuboctahedra, edges with four equivalent CrTa6Cr4Ni2 cuboctahedra, faces with eight CrTa6Cr2Ni4 cuboctahedra, and faces with ten NiTa6Cr6 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.37–2.48 Å. In the third Ni site, Ni is bonded to six Ta, two equivalent Cr, and four equivalent Ni atoms to form distorted NiTa6Cr2Ni4 cuboctahedra that share corners with six NiTa6Cr6 cuboctahedra, corners with twelve CrTa6Cr2Ni4 cuboctahedra, edges with six NiTa6Cr6 cuboctahedra, faces with eight equivalent NiTa6Cr2Ni4 cuboctahedra, and faces with ten CrTa6Cr2Ni4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta13Co40Si31 by Materials Project

Ta13Co40Si31 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are four inequivalent Ta sites. In the first Ta site, Ta is bonded in a 9-coordinate geometry to one Ta, nine Co, and seven Si atoms. The Ta–Ta bond length is 3.19 Å. There are a spread of Ta–Co bond distances ranging from 2.63–2.96 Å. There are a spread of Ta–Si bond distances ranging from 2.70–3.06 Å. In the second Ta site, Ta is bonded in a 7-coordinate geometry to ten Co and seven Si atoms. There are a spread of Ta–Co bond distances ranging from 2.68–2.90 Å. There are a spread of Ta–Si bond distances ranging from 2.65–2.95 Å. In the third Ta site, Ta is bonded in a 3-coordinate geometry to nine Co and six Si atoms. There are a spread of Ta–Co bond distances ranging from 2.66–2.81 Å. There are two shorter (2.68 Å) and four longer (2.75 Å) Ta–Si bond lengths. In the fourth Ta site, Ta is bonded in a distorted hexagonal planar geometry to six equivalent Co atoms. All Ta–Co bond lengths are 2.66 Å. There are eight inequivalent Co sites. In the first Co site, Co is bonded in a 6-coordinate geometry to four Ta, four equivalent Co, and four Si atoms. All Co–Co bond lengths are 2.65 Å. There are two shorter (2.27 Å) and two longer (2.34 Å) Co–Si bond lengths. In the second Co site, Co is bonded in a 9-coordinate geometry to three equivalent Ta and six equivalent Si atoms. All Co–Si bond lengths are 2.33 Å. In the third Co site, Co is bonded to three Ta, three Co, and six Si atoms to form distorted CoTa3Co3Si6 cuboctahedra that share a cornercorner with one CoTa3Co3Si6 cuboctahedra, corners with two equivalent SiTa3Co6Si3 cuboctahedra, edges with two equivalent CoTa3Co3Si6 cuboctahedra, faces with two equivalent SiTa3Co6Si3 cuboctahedra, and faces with four CoTa3Co3Si6 cuboctahedra. There are one shorter (2.48 Å) and two longer (2.53 Å) Co–Co bond lengths. There are a spread of Co–Si bond distances ranging from 2.37–2.62 Å. In the fourth Co site, Co is bonded in a 11-coordinate geometry to three Ta, four Co, and four Si atoms. There are a spread of Co–Co bond distances ranging from 2.54–2.69 Å. There are a spread of Co–Si bond distances ranging from 2.27–2.38 Å. In the fifth Co site, Co is bonded to four equivalent Ta, two equivalent Co, and six Si atoms to form distorted CoTa4Co2Si6 cuboctahedra that share edges with two equivalent SiTa3Co6Si3 cuboctahedra, faces with two equivalent SiTa3Co6Si3 cuboctahedra, and faces with four CoTa3Co3Si6 cuboctahedra. Both Co–Co bond lengths are 2.56 Å. There are a spread of Co–Si bond distances ranging from 2.30–2.40 Å. In the sixth Co site, Co is bonded in a 12-coordinate geometry to three Ta, four Co, and five Si atoms. The Co–Co bond length is 2.58 Å. There are a spread of Co–Si bond distances ranging from 2.31–2.45 Å. In the seventh Co site, Co is bonded in a 6-coordinate geometry to four equivalent Co and six Si atoms. There are a spread of Co–Si bond distances ranging from 2.29–2.44 Å. In the eighth Co site, Co is bonded in a 11-coordinate geometry to three Ta, three Co, and five Si atoms. Both Co–Co bond lengths are 2.64 Å. There are a spread of Co–Si bond distances ranging from 2.37–2.67 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 10-coordinate geometry to two equivalent Ta and eight Co atoms. In the second Si site, Si is bonded in a 9-coordinate geometry to three Ta and six Co atoms. In the third Si site, Si is bonded in a distorted q6 geometry to three equivalent Ta and six equivalent Co atoms. In the fourth Si site, Si is bonded in a body-centered cubic geometry to two equivalent Ta and eight Co atoms. In the fifth Si site, Si is bonded to three Ta, six Co, and three Si atoms to form distorted SiTa3Co6Si3 cuboctahedra that share a cornercorner with one SiTa3Co6Si3 cuboctahedra, corners with two equivalent CoTa3Co3Si6 cuboctahedra, an edgeedge with one CoTa4Co2Si6 cuboctahedra, faces with two equivalent SiTa3Co6Si3 cuboctahedra, and faces with three CoTa3Co3Si6 cuboctahedra. There are two shorter (2.59 Å) and one longer (2.62 Å) Si–Si bond lengths. In the sixth Si site, Si is bonded in a 10-coordinate geometry to two equivalent Ta, six Co, and two equivalent Si atoms. Both Si–Si bond lengths are 2.49 Å. In the seventh Si site, Si is bonded in a 12-coordinate geometry to two equivalent Ta and six Co atoms. In the eighth Si site, Si is bonded in a 12-coordinate geometry to three Ta, seven Co, and two equivalent Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiTa6O15 by Materials Project

LiTa6O15 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. Li1+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of Li–O bond distances ranging from 2.13–2.70 Å. There are six inequivalent Ta+4.83+ sites. In the first Ta+4.83+ site, Ta+4.83+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with five TaO6 octahedra and an edgeedge with one TaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 10–36°. There are a spread of Ta–O bond distances ranging from 1.96–2.05 Å. In the second Ta+4.83+ site, Ta+4.83+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with five TaO6 octahedra and an edgeedge with one TaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 8–40°. There are a spread of Ta–O bond distances ranging from 1.91–2.23 Å. In the third Ta+4.83+ site, Ta+4.83+ is bonded to seven O2- atoms to form TaO7 pentagonal bipyramids that share corners with two equivalent TaO7 pentagonal bipyramids and edges with four TaO6 octahedra. There are a spread of Ta–O bond distances ranging from 1.94–2.17 Å. In the fourth Ta+4.83+ site, Ta+4.83+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with five TaO6 octahedra and an edgeedge with one TaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 13–40°. There are a spread of Ta–O bond distances ranging from 1.91–2.11 Å. In the fifth Ta+4.83+ site, Ta+4.83+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with five TaO6 octahedra and an edgeedge with one TaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 8–37°. There are a spread of Ta–O bond distances ranging from 1.92–2.17 Å. In the sixth Ta+4.83+ site, Ta+4.83+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Ta–O bond distances ranging from 1.91–2.01 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Ta+4.83+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Ta+4.83+ atoms. In the third O2- site, O2- is bonded in a T-shaped geometry to one Li1+ and two equivalent Ta+4.83+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent Ta+4.83+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to two equivalent Ta+4.83+ atoms. In the sixth O2- site, O2- is bonded to two equivalent Li1+ and two Ta+4.83+ atoms to form distorted corner-sharing OLi2Ta2 tetrahedra. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Ta+4.83+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Ta+4.83+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ta+4.83+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to three Ta+4.83+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+ and three Ta+4.83+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ta+4.83+ atoms. In the thirteenth O2- site, O2- is bonded in a T-shaped geometry to one Li1+ and two equivalent Ta+4.83+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Li1+ and two Ta+4.83+ atoms. In the fifteenth O2- site, O2- is bonded in a linear geometry to two equivalent Ta+4.83+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K9Ta10O30 by Materials Project

K9Ta10O30 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent K sites. In the first K site, K is bonded to twelve O atoms to form KO12 cuboctahedra that share corners with eleven KO12 cuboctahedra, faces with five KO12 cuboctahedra, and faces with eight TaO6 octahedra. There are a spread of K–O bond distances ranging from 2.83–2.85 Å. In the second K site, K is bonded to twelve O atoms to form KO12 cuboctahedra that share corners with eleven KO12 cuboctahedra, faces with five KO12 cuboctahedra, and faces with eight TaO6 octahedra. There are a spread of K–O bond distances ranging from 2.83–2.85 Å. In the third K site, K is bonded to twelve O atoms to form KO12 cuboctahedra that share corners with ten KO12 cuboctahedra, faces with six KO12 cuboctahedra, and faces with eight TaO6 octahedra. There are a spread of K–O bond distances ranging from 2.82–2.85 Å. In the fourth K site, K is bonded to twelve O atoms to form KO12 cuboctahedra that share corners with ten KO12 cuboctahedra, faces with six KO12 cuboctahedra, and faces with eight TaO6 octahedra. There are two shorter (2.82 Å) and ten longer (2.85 Å) K–O bond lengths. In the fifth K site, K is bonded to twelve O atoms to form KO12 cuboctahedra that share corners with eleven KO12 cuboctahedra, faces with five KO12 cuboctahedra, and faces with eight TaO6 octahedra. There are a spread of K–O bond distances ranging from 2.83–2.85 Å. There are five inequivalent Ta sites. In the first Ta site, Ta is bonded to six O atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and faces with seven KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Ta–O bond distances ranging from 1.99–2.03 Å. In the second Ta site, Ta is bonded to six O atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and faces with seven KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Ta–O bond distances ranging from 1.99–2.04 Å. In the third Ta site, Ta is bonded to six O atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and faces with seven KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Ta–O bond distances ranging from 1.99–2.03 Å. In the fourth Ta site, Ta is bonded to six O atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and faces with eight KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are five shorter (2.01 Å) and one longer (2.02 Å) Ta–O bond lengths. In the fifth Ta site, Ta is bonded to six O atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and faces with seven KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Ta–O bond distances ranging from 1.99–2.03 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded in a distorted linear geometry to three K and two Ta atoms. In the second O site, O is bonded in a distorted linear geometry to three K and two Ta atoms. In the third O site, O is bonded in a distorted linear geometry to four K and two Ta atoms. In the fourth O site, O is bonded in a distorted linear geometry to three K and two Ta atoms. In the fifth O site, O is bonded in a distorted linear geometry to four K and two Ta atoms. In the sixth O site, O is bonded in a distorted linear geometry to four K and two Ta atoms. In the seventh O site, O is bonded in a distorted linear geometry to four K and two equivalent Ta atoms. In the eighth O site, O is bonded in a distorted linear geometry to four K and two Ta atoms. In the ninth O site, O is bonded in a distorted linear geometry to four K and two Ta atoms. In the tenth O site, O is bonded in a distorted linear geometry to four K and two Ta atoms. In the eleventh O site, O is bonded in a distorted linear geometry to four K and two Ta atoms. In the twelfth O site, O is bonded in a distorted linear geometry to three K and two Ta atoms. In the thirteenth O site, O is bonded in a distorted linear geometry to three K and two Ta atoms. In the fourteenth O site, O is bonded in a distorted linear geometry to four K and two Ta atoms. In the fifteenth O site, O is bonded in a distorted linear geometry to four K and two equivalent Ta atoms. In the sixteenth O site, O is bonded in a distorted linear geometry to three K and two Ta atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K6Ba3Ta12(Si2O13)4 by Materials Project

K6Ba3Ta12(Si2O13)4 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are four inequivalent K sites. In the first K site, K is bonded in a 6-coordinate geometry to thirteen O atoms. There are a spread of K–O bond distances ranging from 2.89–3.29 Å. In the second K site, K is bonded in a 4-coordinate geometry to four O atoms. There are two shorter (2.73 Å) and two longer (2.84 Å) K–O bond lengths. In the third K site, K is bonded in a 4-coordinate geometry to four O atoms. There are a spread of K–O bond distances ranging from 2.74–2.82 Å. In the fourth K site, K is bonded in a 6-coordinate geometry to thirteen O atoms. There are a spread of K–O bond distances ranging from 2.89–3.29 Å. There are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 6-coordinate geometry to thirteen O atoms. There are a spread of Ba–O bond distances ranging from 2.87–3.28 Å. In the second Ba site, Ba is bonded in a 6-coordinate geometry to thirteen O atoms. There are a spread of Ba–O bond distances ranging from 2.88–3.24 Å. There are four inequivalent Ta sites. In the first Ta site, Ta is bonded to six O atoms to form TaO6 octahedra that share corners with four TaO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–32°. There are a spread of Ta–O bond distances ranging from 1.97–2.05 Å. In the second Ta site, Ta is bonded to six O atoms to form TaO6 octahedra that share corners with four TaO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–32°. There are a spread of Ta–O bond distances ranging from 1.96–2.06 Å. In the third Ta site, Ta is bonded to six O atoms to form TaO6 octahedra that share corners with four TaO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 3–32°. There are a spread of Ta–O bond distances ranging from 1.96–2.07 Å. In the fourth Ta site, Ta is bonded to six O atoms to form TaO6 octahedra that share corners with four TaO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 2–32°. There are a spread of Ta–O bond distances ranging from 1.97–2.05 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three TaO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–29°. There are a spread of Si–O bond distances ranging from 1.61–1.64 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three TaO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 23–27°. There is one shorter (1.62 Å) and three longer (1.63 Å) Si–O bond length. There are twenty inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to two K and two Ta atoms. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one K, one Ba, one Ta, and one Si atom. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one K, one Ba, one Ta, and one Si atom. In the fourth O site, O is bonded in a distorted linear geometry to one K and two equivalent Si atoms. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one Ba and two Ta atoms. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to two Ba, one Ta, and one Si atom. In the seventh O site, O is bonded in a linear geometry to one K, two equivalent Ba, and two equivalent Ta atoms. In the eighth O site, O is bonded in a distorted linear geometry to two equivalent Ta atoms. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to one Ba and two equivalent Ta atoms. In the tenth O site, O is bonded in a distorted linear geometry to two equivalent Ta atoms. In the eleventh O site, O is bonded in a linear geometry to one K, two Ba, and two equivalent Ta atoms. In the twelfth O site, O is bonded in a distorted bent 150 degrees geometry to one K, one Ba, one Ta, and one Si atom. In the thirteenth O site, O is bonded in a distorted bent 150 degrees geometry to one K, one Ba, one Ta, and one Si atom. In the fourteenth O site, O is bonded in a distorted linear geometry to two K and two equivalent Si atoms. In the fifteenth O site, O is bonded in a 2-coordinate geometry to two K, one Ta, and one Si atom. In the sixteenth O site, O is bonded in a linear geometry to two equivalent K, one Ba, and two equivalent Ta atoms. In the seventeenth O site, O is bonded in a linear geometry to two equivalent Ta atoms. In the eighteenth O site, O is bonded in a 2-coordinate geometry to two K and two equivalent Ta atoms. In the nineteenth O site, O is bonded in a distorted linear geometry to two equivalent Ta atoms. In the twentieth O site, O is bonded in a linear geometry to two K, one Ba, and two equivalent Ta atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta6Nb3Te2S3 by Materials Project

Ta6Nb3Te2S3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are six inequivalent Ta sites. In the first Ta site, Ta is bonded in a 3-coordinate geometry to four S atoms. There are a spread of Ta–S bond distances ranging from 2.48–3.06 Å. In the second Ta site, Ta is bonded in a 8-coordinate geometry to four Te atoms. There are two shorter (2.88 Å) and two longer (2.89 Å) Ta–Te bond lengths. In the third Ta site, Ta is bonded in a distorted body-centered cubic geometry to eight Ta atoms. There are a spread of Ta–Ta bond distances ranging from 2.85–2.92 Å. In the fourth Ta site, Ta is bonded in a distorted single-bond geometry to two equivalent Ta, one Te, and one S atom. The Ta–Te bond length is 3.11 Å. The Ta–S bond length is 2.71 Å. In the fifth Ta site, Ta is bonded in a distorted single-bond geometry to two equivalent Ta, one Te, and one S atom. The Ta–Te bond length is 3.10 Å. The Ta–S bond length is 2.65 Å. In the sixth Ta site, Ta is bonded in an L-shaped geometry to two equivalent Ta and two equivalent S atoms. Both Ta–S bond lengths are 2.53 Å. There are three inequivalent Nb sites. In the first Nb site, Nb is bonded in a 5-coordinate geometry to five S atoms. There are a spread of Nb–S bond distances ranging from 2.52–2.91 Å. In the second Nb site, Nb is bonded in a 3-coordinate geometry to two equivalent Te and three equivalent S atoms. Both Nb–Te bond lengths are 2.89 Å. There are one shorter (2.52 Å) and two longer (2.55 Å) Nb–S bond lengths. In the third Nb site, Nb is bonded in a 3-coordinate geometry to two equivalent Te and three S atoms. Both Nb–Te bond lengths are 2.94 Å. There are one shorter (2.49 Å) and two longer (2.50 Å) Nb–S bond lengths. There are two inequivalent Te sites. In the first Te site, Te is bonded in a 5-coordinate geometry to three Ta and two equivalent Nb atoms. In the second Te site, Te is bonded in a 5-coordinate geometry to three Ta and two equivalent Nb atoms. There are three inequivalent S sites. In the first S site, S is bonded in a 9-coordinate geometry to four Ta and five Nb atoms. In the second S site, S is bonded in a 6-coordinate geometry to three Ta and three equivalent Nb atoms. In the third S site, S is bonded in a rectangular see-saw-like geometry to one Ta and three Nb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta2Se8Br by Materials Project

Ta2Se8Br crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Ta+4.50+ sites. In the first Ta+4.50+ site, Ta+4.50+ is bonded to eight Se1- atoms to form face-sharing TaSe8 hexagonal bipyramids. There are a spread of Ta–Se bond distances ranging from 2.57–2.80 Å. In the second Ta+4.50+ site, Ta+4.50+ is bonded to seven Se1- and one Br1- atom to form distorted face-sharing TaSe7Br hexagonal bipyramids. There are a spread of Ta–Se bond distances ranging from 2.61–2.74 Å. The Ta–Br bond length is 2.66 Å. In the third Ta+4.50+ site, Ta+4.50+ is bonded to eight Se1- atoms to form face-sharing TaSe8 hexagonal bipyramids. There are a spread of Ta–Se bond distances ranging from 2.59–2.77 Å. In the fourth Ta+4.50+ site, Ta+4.50+ is bonded to eight Se1- atoms to form face-sharing TaSe8 hexagonal bipyramids. There are a spread of Ta–Se bond distances ranging from 2.60–2.74 Å. There are sixteen inequivalent Se1- sites. In the first Se1- site, Se1- is bonded in a 2-coordinate geometry to two Ta+4.50+ atoms. In the second Se1- site, Se1- is bonded in a 2-coordinate geometry to two Ta+4.50+ atoms. In the third Se1- site, Se1- is bonded in a 2-coordinate geometry to two Ta+4.50+ atoms. In the fourth Se1- site, Se1- is bonded in a 1-coordinate geometry to one Ta+4.50+ atom. In the fifth Se1- site, Se1- is bonded in a 2-coordinate geometry to two Ta+4.50+ and one Se1- atom. The Se–Se bond length is 2.39 Å. In the sixth Se1- site, Se1- is bonded in a 2-coordinate geometry to two Ta+4.50+ and one Se1- atom. The Se–Se bond length is 2.40 Å. In the seventh Se1- site, Se1- is bonded in a 2-coordinate geometry to two Ta+4.50+ atoms. In the eighth Se1- site, Se1- is bonded in a 1-coordinate geometry to two Ta+4.50+, one Se1-, and one Br1- atom. The Se–Br bond length is 3.16 Å. In the ninth Se1- site, Se1- is bonded in a 2-coordinate geometry to two Ta+4.50+ atoms. In the tenth Se1- site, Se1- is bonded in a 3-coordinate geometry to two Ta+4.50+ and one Br1- atom. The Se–Br bond length is 3.12 Å. In the eleventh Se1- site, Se1- is bonded in a 2-coordinate geometry to two Ta+4.50+, one Se1-, and one Br1- atom. The Se–Se bond length is 2.41 Å. The Se–Br bond length is 3.10 Å. In the twelfth Se1- site, Se1- is bonded in a 2-coordinate geometry to two Ta+4.50+ atoms. In the thirteenth Se1- site, Se1- is bonded in a 1-coordinate geometry to two Ta+4.50+, one Se1-, and one Br1- atom. The Se–Br bond length is 3.13 Å. In the fourteenth Se1- site, Se1- is bonded in a 2-coordinate geometry to two Ta+4.50+ and one Se1- atom. In the fifteenth Se1- site, Se1- is bonded in a 2-coordinate geometry to two Ta+4.50+ atoms. In the sixteenth Se1- site, Se1- is bonded in a 2-coordinate geometry to two Ta+4.50+ atoms. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to one Ta+4.50+ atom. In the second Br1- site, Br1- is bonded in a 4-coordinate geometry to four Se1- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta11(CoSe4)2 by Materials Project

Ta11Co2Se8 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are six inequivalent Ta sites. In the first Ta site, Ta is bonded in a 5-coordinate geometry to two equivalent Co and three Se atoms. Both Ta–Co bond lengths are 2.50 Å. There are one shorter (2.56 Å) and two longer (2.75 Å) Ta–Se bond lengths. In the second Ta site, Ta is bonded in a 4-coordinate geometry to one Co and four Se atoms. The Ta–Co bond length is 2.87 Å. There are two shorter (2.64 Å) and two longer (2.68 Å) Ta–Se bond lengths. In the third Ta site, Ta is bonded in a 5-coordinate geometry to two equivalent Co and three Se atoms. Both Ta–Co bond lengths are 2.56 Å. There are one shorter (2.71 Å) and two longer (2.73 Å) Ta–Se bond lengths. In the fourth Ta site, Ta is bonded in a 4-coordinate geometry to one Co and four Se atoms. The Ta–Co bond length is 2.86 Å. There are a spread of Ta–Se bond distances ranging from 2.62–2.78 Å. In the fifth Ta site, Ta is bonded in a 5-coordinate geometry to two equivalent Co and three Se atoms. Both Ta–Co bond lengths are 2.48 Å. There are one shorter (2.62 Å) and two longer (2.76 Å) Ta–Se bond lengths. In the sixth Ta site, Ta is bonded in a distorted square co-planar geometry to two equivalent Co and two equivalent Se atoms. Both Ta–Co bond lengths are 2.77 Å. Both Ta–Se bond lengths are 2.71 Å. Co is bonded in a 9-coordinate geometry to nine Ta atoms. There are four inequivalent Se sites. In the first Se site, Se is bonded in a 3-coordinate geometry to three Ta atoms. In the second Se site, Se is bonded to six Ta atoms to form distorted edge-sharing SeTa6 pentagonal pyramids. In the third Se site, Se is bonded in a 5-coordinate geometry to five Ta atoms. In the fourth Se site, Se is bonded in a 4-coordinate geometry to four Ta atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta11(FeSe4)2 by Materials Project

Ta11Fe2Se8 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are six inequivalent Ta sites. In the first Ta site, Ta is bonded in a 5-coordinate geometry to two equivalent Fe and three Se atoms. Both Ta–Fe bond lengths are 2.47 Å. There are one shorter (2.56 Å) and two longer (2.77 Å) Ta–Se bond lengths. In the second Ta site, Ta is bonded in a 4-coordinate geometry to one Fe and four Se atoms. The Ta–Fe bond length is 2.92 Å. There are two shorter (2.63 Å) and two longer (2.68 Å) Ta–Se bond lengths. In the third Ta site, Ta is bonded in a 5-coordinate geometry to two equivalent Fe and three Se atoms. Both Ta–Fe bond lengths are 2.57 Å. There are two shorter (2.71 Å) and one longer (2.72 Å) Ta–Se bond lengths. In the fourth Ta site, Ta is bonded in a 4-coordinate geometry to one Fe and four Se atoms. The Ta–Fe bond length is 2.90 Å. There are a spread of Ta–Se bond distances ranging from 2.62–2.75 Å. In the fifth Ta site, Ta is bonded in a 5-coordinate geometry to two equivalent Fe and three Se atoms. Both Ta–Fe bond lengths are 2.50 Å. There are one shorter (2.63 Å) and two longer (2.74 Å) Ta–Se bond lengths. In the sixth Ta site, Ta is bonded in a distorted square co-planar geometry to two equivalent Fe and two equivalent Se atoms. Both Ta–Fe bond lengths are 2.75 Å. Both Ta–Se bond lengths are 2.73 Å. Fe is bonded in a 9-coordinate geometry to nine Ta atoms. There are four inequivalent Se sites. In the first Se site, Se is bonded in a 3-coordinate geometry to three Ta atoms. In the second Se site, Se is bonded to six Ta atoms to form distorted edge-sharing SeTa6 pentagonal pyramids. In the third Se site, Se is bonded in a 5-coordinate geometry to five Ta atoms. In the fourth Se site, Se is bonded in a 4-coordinate geometry to four Ta atoms.

36 MATERIALS SCIENCE↗