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DOE OSTI2020

Materials Data on NaTa3N5 by Materials Project

NaTa3N5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of Na–N bond distances ranging from 2.48–2.57 Å. There are two inequivalent Ta+4.67+ sites. In the first Ta+4.67+ site, Ta+4.67+ is bonded to six N3- atoms to form a mixture of distorted edge and corner-sharing TaN6 octahedra. The corner-sharing octahedra tilt angles range from 17–58°. There are a spread of Ta–N bond distances ranging from 2.00–2.42 Å. In the second Ta+4.67+ site, Ta+4.67+ is bonded to six N3- atoms to form a mixture of distorted edge and corner-sharing TaN6 octahedra. The corner-sharing octahedra tilt angles range from 17–25°. There are a spread of Ta–N bond distances ranging from 2.07–2.15 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded to one Na1+ and four Ta+4.67+ atoms to form a mixture of distorted edge and corner-sharing NNaTa4 trigonal bipyramids. In the second N3- site, N3- is bonded to two equivalent Na1+ and three Ta+4.67+ atoms to form distorted NNa2Ta3 trigonal bipyramids that share corners with twelve NNaTa4 trigonal bipyramids, edges with six NNaTa4 trigonal bipyramids, and a faceface with one NNa2Ta3 trigonal bipyramid. In the third N3- site, N3- is bonded to one Na1+ and four Ta+4.67+ atoms to form a mixture of distorted edge and corner-sharing NNaTa4 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta6Be15Cu8 by Materials Project

Be15Ta6Cu8 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are three inequivalent Be sites. In the first Be site, Be is bonded in a body-centered cubic geometry to eight equivalent Cu atoms. All Be–Cu bond lengths are 2.30 Å. In the second Be site, Be is bonded to four equivalent Be, four equivalent Ta, and four equivalent Cu atoms to form a mixture of distorted corner and face-sharing BeTa4Be4Cu4 cuboctahedra. All Be–Be bond lengths are 2.21 Å. All Be–Ta bond lengths are 2.78 Å. All Be–Cu bond lengths are 2.35 Å. In the third Be site, Be is bonded to six Be, three equivalent Ta, and three equivalent Cu atoms to form a mixture of distorted corner and face-sharing BeTa3Be6Cu3 cuboctahedra. All Be–Be bond lengths are 2.36 Å. All Be–Ta bond lengths are 2.65 Å. All Be–Cu bond lengths are 2.34 Å. Ta is bonded in a 8-coordinate geometry to eight Be, four equivalent Ta, and four equivalent Cu atoms. All Ta–Ta bond lengths are 2.94 Å. All Ta–Cu bond lengths are 2.75 Å. Cu is bonded in a 10-coordinate geometry to seven Be, three equivalent Ta, and three equivalent Cu atoms. All Cu–Cu bond lengths are 2.66 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta2TlO6 by Materials Project

Ta2TlO6 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are two inequivalent Ta+4.50+ sites. In the first Ta+4.50+ site, Ta+4.50+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 36–39°. There is two shorter (1.98 Å) and four longer (2.00 Å) Ta–O bond length. In the second Ta+4.50+ site, Ta+4.50+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 39–40°. There are four shorter (1.99 Å) and two longer (2.01 Å) Ta–O bond lengths. Tl3+ is bonded in a hexagonal planar geometry to six O2- atoms. There are four shorter (2.73 Å) and two longer (2.74 Å) Tl–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ta+4.50+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ta+4.50+ and one Tl3+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ta+4.50+ and two equivalent Tl3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr17(Ta5S21)2 by Materials Project

Sr17Ta10S42 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seventeen inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to seven S2- atoms to form distorted SrS7 pentagonal bipyramids that share a cornercorner with one TaS6 octahedra, corners with four SrS7 pentagonal bipyramids, corners with two TaS4 tetrahedra, an edgeedge with one SrS7 pentagonal bipyramid, an edgeedge with one TaS4 tetrahedra, and a faceface with one TaS6 octahedra. The corner-sharing octahedral tilt angles are 17°. There are a spread of Sr–S bond distances ranging from 3.01–3.17 Å. In the second Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Sr–S bond distances ranging from 3.01–3.31 Å. In the third Sr2+ site, Sr2+ is bonded to seven S2- atoms to form distorted SrS7 pentagonal bipyramids that share a cornercorner with one TaS6 octahedra, corners with four SrS7 pentagonal bipyramids, corners with two TaS4 tetrahedra, an edgeedge with one SrS7 pentagonal bipyramid, an edgeedge with one TaS4 tetrahedra, and a faceface with one TaS6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are a spread of Sr–S bond distances ranging from 3.02–3.15 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Sr–S bond distances ranging from 2.99–3.29 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sr–S bond distances ranging from 2.97–3.33 Å. In the sixth Sr2+ site, Sr2+ is bonded to seven S2- atoms to form distorted SrS7 pentagonal bipyramids that share a cornercorner with one TaS6 octahedra, corners with three SrS7 pentagonal bipyramids, corners with two TaS4 tetrahedra, an edgeedge with one TaS6 octahedra, edges with two SrS7 pentagonal bipyramids, and an edgeedge with one TaS4 tetrahedra. The corner-sharing octahedral tilt angles are 28°. There are a spread of Sr–S bond distances ranging from 3.03–3.14 Å. In the seventh Sr2+ site, Sr2+ is bonded to seven S2- atoms to form distorted SrS7 pentagonal bipyramids that share a cornercorner with one TaS6 octahedra, corners with four SrS7 pentagonal bipyramids, corners with two TaS4 tetrahedra, an edgeedge with one SrS7 pentagonal bipyramid, an edgeedge with one TaS4 tetrahedra, and a faceface with one TaS6 octahedra. The corner-sharing octahedral tilt angles are 16°. There are a spread of Sr–S bond distances ranging from 3.03–3.16 Å. In the eighth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sr–S bond distances ranging from 2.97–3.29 Å. In the ninth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sr–S bond distances ranging from 3.01–3.37 Å. In the tenth Sr2+ site, Sr2+ is bonded to seven S2- atoms to form distorted SrS7 pentagonal bipyramids that share a cornercorner with one TaS6 octahedra, corners with three SrS7 pentagonal bipyramids, corners with two TaS4 tetrahedra, an edgeedge with one TaS6 octahedra, edges with two SrS7 pentagonal bipyramids, and an edgeedge with one TaS4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of Sr–S bond distances ranging from 3.04–3.19 Å. In the eleventh Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sr–S bond distances ranging from 2.99–3.37 Å. In the twelfth Sr2+ site, Sr2+ is bonded to seven S2- atoms to form distorted SrS7 pentagonal bipyramids that share a cornercorner with one TaS6 octahedra, corners with four SrS7 pentagonal bipyramids, corners with two TaS4 tetrahedra, edges with two SrS7 pentagonal bipyramids, an edgeedge with one TaS4 tetrahedra, and a faceface with one TaS6 octahedra. The corner-sharing octahedral tilt angles are 23°. There are a spread of Sr–S bond distances ranging from 3.04–3.12 Å. In the thirteenth Sr2+ site, Sr2+ is bonded to seven S2- atoms to form distorted SrS7 pentagonal bipyramids that share a cornercorner with one TaS6 octahedra, corners with four SrS7 pentagonal bipyramids, corners with two TaS4 tetrahedra, an edgeedge with one SrS7 pentagonal bipyramid, an edgeedge with one TaS4 tetrahedra, and a faceface with one TaS6 octahedra. The corner-sharing octahedral tilt angles are 18°. There are a spread of Sr–S bond distances ranging from 3.00–3.16 Å. In the fourteenth Sr2+ site, Sr2+ is bonded to seven S2- atoms to form distorted SrS7 pentagonal bipyramids that share a cornercorner with one TaS6 octahedra, corners with four SrS7 pentagonal bipyramids, corners with two TaS4 tetrahedra, an edgeedge with one TaS6 octahedra, edges with two SrS7 pentagonal bipyramids, and an edgeedge with one TaS4 tetrahedra. The corner-sharing octahedral tilt angles are 37°. There are a spread of Sr–S bond distances ranging from 3.04–3.28 Å. In the fifteenth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sr–S bond distances ranging from 3.00–3.44 Å. In the sixteenth Sr2+ site, Sr2+ is bonded to seven S2- atoms to form distorted SrS7 pentagonal bipyramids that share a cornercorner with one TaS6 octahedra, corners with three SrS7 pentagonal bipyramids, corners with two TaS4 tetrahedra, an edgeedge with one TaS6 octahedra, edges with two SrS7 pentagonal bipyramids, and an edgeedge with one TaS4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of Sr–S bond distances ranging from 2.99–3.27 Å. In the seventeenth Sr2+ site, Sr2+ is bonded to seven S2- atoms to form distorted SrS7 pentagonal bipyramids that share a cornercorner with one TaS6 octahedra, corners with three SrS7 pentagonal bipyramids, corners with two TaS4 tetrahedra, edges with two SrS7 pentagonal bipyramids, an edgeedge with one TaS4 tetrahedra, and a faceface with one TaS6 octahedra. The corner-sharing octahedral tilt angles are 17°. There are a spread of Sr–S bond distances ranging from 2.96–3.18 Å. There are ten inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to four S2- atoms to form TaS4 tetrahedra that share corners with four SrS7 pentagonal bipyramids and edges with two SrS7 pentagonal bipyramids. There are a spread of Ta–S bond distances ranging from 2.26–2.31 Å. In the second Ta5+ site, Ta5+ is bonded to four S2- atoms to form TaS4 tetrahedra that share corners with three SrS7 pentagonal bipyramids and an edgeedge with one SrS7 pentagonal bipyramid. There are two shorter (2.28 Å) and two longer (2.29 Å) Ta–S bond lengths. In the third Ta5+ site, Ta5+ is bonded to six S2- atoms to form distorted TaS6 octahedra that share corners with three SrS7 pentagonal bipyramids, an edgeedge with one SrS7 pentagonal bipyramid, and a faceface with one TaS6 octahedra. There are a spread of Ta–S bond distances ranging from 2.29–2.85 Å. In the fourth Ta5+ site, Ta5+ is bonded to six S2- atoms to form TaS6 octahedra that share corners with three SrS7 pentagonal bipyramids, a faceface with one TaS6 octahedra, and faces with three SrS7 pentagonal bipyramids. There are a spread of Ta–S bond distances ranging from 2.36–2.64 Å. In the fifth Ta5+ site, Ta5+ is bonded to four S2- atoms to form TaS4 tetrahedra that share corners with three SrS7 pentagonal bipyramids and edges with two SrS7 pentagonal bipyramids. There are two shorter (2.28 Å) and two longer (2.29 Å) Ta–S bond lengths. In the sixth Ta5+ site, Ta5+ is bonded to four S2- atoms to form TaS4 tetrahedra that share corners with four SrS7 pentagonal bipyramids and an edgeedge with one SrS7 pentagonal bipyramid. There are two shorter (2.28 Å) and two longer (2.29 Å) Ta–S bond lengths. In the seventh Ta5+ site, Ta5+ is bonded to six S2- atoms to form TaS6 octahedra that share corners with three SrS7 pentagonal bipyramids, edges with three SrS7 pentagonal bipyramids, and a faceface with one TaS6 octahedra. There are three shorter (2.35 Å) and three longer (2.64 Å) Ta–S bond lengths. In the eighth Ta5+ site, Ta5+ is bonded to six S2- atoms to form TaS6 octahedra that share a cornercorner with one SrS7 pentagonal bipyramid, a faceface with one TaS6 octahedra, and faces with three SrS7 pentagonal bipyramids. There are a spread of Ta–S bond distances ranging from 2.36–2.63 Å. In the ninth Ta5+ site, Ta5+ is bonded to four S2- atoms to form TaS4 tetrahedra that share corners with three SrS7 pentagonal bipyramids and edges with two SrS7 pentagonal bipyramids. There are a spread of Ta–S bond distances ranging from 2.26–2.30 Å. In the tenth Ta5+ site, Ta5+ is bonded to four S2- atoms to form TaS4 tetrahedra that share corners with three SrS7 pentagonal bipyramids and edges with two SrS7 pentagonal bipyramids. There are one shorter (2.25 Å) and three longer (2.30 Å) Ta–S bond lengths. There are forty-two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four Sr2+ and one Ta5+ atom. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Sr2+ and one Ta5+ atom. In the third S2- site, S2- is bonded to three Sr2+ and one Ta5+ atom to form distorted corner-sharing SSr3Ta tetrahedra. In the fourth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Sr2+ and one Ta5+ atom. In the fifth S2- site, S2- is bonded to three Sr2+ and one Ta5+ atom to form distorted SSr3Ta tetrahedra that share corners with two SSr3Ta2 square pyramids and corners with two SSr3Ta trigonal pyramids. In the sixth S2- site, S2- is bonded in a 3-coordinate geometry to two Sr2+ and one Ta5+ atom. In the seventh S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Sr2+ and one Ta5+ atom. In the eighth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Sr2+ and one Ta5+ atom. In the ninth S2- site, S2- is bonded in a rectangular see-saw-like geometry to two Sr2+ and two Ta5+ atoms. In the tenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Sr2+ and one Ta5+ atom. In the eleventh S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Sr2+ and one Ta5+ atom. In the twelfth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Sr2+ and one Ta5+ atom. In the thirteenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to two Sr2+ and two Ta5+ atoms. In the fourteenth S2- site, S2- is bonded in a distorted square co-planar geometry to three Sr2+ and one Ta5+ atom. In the fifteenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Sr2+ and one Ta5+ atom. In the sixteenth S2- site, S2- is bonded to three Sr2+ and one Ta5+ atom to form distorted SSr3Ta tetrahedra that share corners with two SSr3Ta2 square pyramids and a cornercorner with one SSr3Ta trigonal pyramid. In the seventeenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Sr2+ and one Ta5+ atom. In the eighteenth S2- site, S2- is bonded to three Sr2+ and two Ta5+ atoms to form distorted corner-sharing SSr3Ta2 square pyramids. In the nineteenth S2- site, S2- is bonded in a 5-coordinate geometry to four Sr2+ and one Ta5+ atom. In the twentieth S2- site, S2- is bonded to three Sr2+ and one Ta5+ atom to form distorted SSr3Ta trigonal pyramids that share a cornercorner with one SSr3Ta2 square pyramid, corners with three SSr3Ta tetrahedra, edges with two SSr3Ta2 square pyramids, and an edgeedge with one SSr3Ta trigonal pyramid. In the twenty-first S2- site, S2- is bonded to three Sr2+ and one Ta5+ atom to form distorted SSr3Ta tetrahedra that share corners with two SSr3Ta2 square pyramids and a cornercorner with one SSr3Ta trigonal pyramid. In the twenty-second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Sr2+ and one Ta5+ atom. In the twenty-third S2- site, S2- is bonded in a distorted rectangular see-saw-

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr17(Ta5S21)2 by Materials Project

Sr17Ta10S42 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seventeen inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to seven S2- atoms to form distorted SrS7 pentagonal bipyramids that share a cornercorner with one TaS6 octahedra, corners with three SrS7 pentagonal bipyramids, corners with two TaS4 tetrahedra, an edgeedge with one SrS7 pentagonal bipyramid, an edgeedge with one TaS4 tetrahedra, and a faceface with one TaS6 octahedra. The corner-sharing octahedral tilt angles are 17°. There are a spread of Sr–S bond distances ranging from 2.98–3.17 Å. In the second Sr2+ site, Sr2+ is bonded to seven S2- atoms to form distorted SrS7 pentagonal bipyramids that share a cornercorner with one TaS6 octahedra, corners with three SrS7 pentagonal bipyramids, corners with two TaS4 tetrahedra, an edgeedge with one TaS6 octahedra, an edgeedge with one SrS7 pentagonal bipyramid, and an edgeedge with one TaS4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of Sr–S bond distances ranging from 3.05–3.29 Å. In the third Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sr–S bond distances ranging from 2.95–3.37 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Sr–S bond distances ranging from 3.01–3.21 Å. In the fifth Sr2+ site, Sr2+ is bonded to seven S2- atoms to form distorted SrS7 pentagonal bipyramids that share a cornercorner with one TaS6 octahedra, corners with three SrS7 pentagonal bipyramids, corners with two TaS4 tetrahedra, an edgeedge with one TaS6 octahedra, an edgeedge with one SrS7 pentagonal bipyramid, and an edgeedge with one TaS4 tetrahedra. The corner-sharing octahedral tilt angles are 36°. There are a spread of Sr–S bond distances ranging from 3.01–3.18 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sr–S bond distances ranging from 2.96–3.30 Å. In the seventh Sr2+ site, Sr2+ is bonded to seven S2- atoms to form distorted SrS7 pentagonal bipyramids that share a cornercorner with one TaS6 octahedra, corners with three SrS7 pentagonal bipyramids, corners with two TaS4 tetrahedra, an edgeedge with one SrS7 pentagonal bipyramid, an edgeedge with one TaS4 tetrahedra, and a faceface with one TaS6 octahedra. The corner-sharing octahedral tilt angles are 18°. There are a spread of Sr–S bond distances ranging from 2.99–3.14 Å. In the eighth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sr–S bond distances ranging from 2.98–3.28 Å. In the ninth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sr–S bond distances ranging from 3.00–3.36 Å. In the tenth Sr2+ site, Sr2+ is bonded to seven S2- atoms to form distorted SrS7 pentagonal bipyramids that share a cornercorner with one TaS6 octahedra, corners with three SrS7 pentagonal bipyramids, corners with two TaS4 tetrahedra, an edgeedge with one TaS6 octahedra, edges with two SrS7 pentagonal bipyramids, and an edgeedge with one TaS4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of Sr–S bond distances ranging from 3.05–3.21 Å. In the eleventh Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sr–S bond distances ranging from 3.00–3.38 Å. In the twelfth Sr2+ site, Sr2+ is bonded to seven S2- atoms to form distorted SrS7 pentagonal bipyramids that share a cornercorner with one TaS6 octahedra, corners with three SrS7 pentagonal bipyramids, corners with two TaS4 tetrahedra, an edgeedge with one SrS7 pentagonal bipyramid, an edgeedge with one TaS4 tetrahedra, and a faceface with one TaS6 octahedra. The corner-sharing octahedral tilt angles are 19°. There are a spread of Sr–S bond distances ranging from 3.00–3.14 Å. In the thirteenth Sr2+ site, Sr2+ is bonded to seven S2- atoms to form distorted SrS7 pentagonal bipyramids that share a cornercorner with one TaS6 octahedra, corners with three SrS7 pentagonal bipyramids, corners with two TaS4 tetrahedra, edges with two SrS7 pentagonal bipyramids, an edgeedge with one TaS4 tetrahedra, and a faceface with one TaS6 octahedra. The corner-sharing octahedral tilt angles are 18°. There are a spread of Sr–S bond distances ranging from 2.99–3.18 Å. In the fourteenth Sr2+ site, Sr2+ is bonded to seven S2- atoms to form distorted SrS7 pentagonal bipyramids that share a cornercorner with one TaS6 octahedra, corners with three SrS7 pentagonal bipyramids, corners with two TaS4 tetrahedra, an edgeedge with one TaS6 octahedra, edges with two SrS7 pentagonal bipyramids, and an edgeedge with one TaS4 tetrahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of Sr–S bond distances ranging from 3.03–3.21 Å. In the fifteenth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sr–S bond distances ranging from 2.98–3.49 Å. In the sixteenth Sr2+ site, Sr2+ is bonded to seven S2- atoms to form distorted SrS7 pentagonal bipyramids that share a cornercorner with one TaS6 octahedra, corners with four SrS7 pentagonal bipyramids, corners with two TaS4 tetrahedra, an edgeedge with one SrS7 pentagonal bipyramid, an edgeedge with one TaS4 tetrahedra, and a faceface with one TaS6 octahedra. The corner-sharing octahedral tilt angles are 17°. There are a spread of Sr–S bond distances ranging from 3.00–3.18 Å. In the seventeenth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Sr–S bond distances ranging from 3.01–3.29 Å. There are ten inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to four S2- atoms to form TaS4 tetrahedra that share corners with three SrS7 pentagonal bipyramids and edges with two SrS7 pentagonal bipyramids. There are one shorter (2.28 Å) and three longer (2.29 Å) Ta–S bond lengths. In the second Ta5+ site, Ta5+ is bonded to four S2- atoms to form TaS4 tetrahedra that share corners with three SrS7 pentagonal bipyramids and an edgeedge with one SrS7 pentagonal bipyramid. There are a spread of Ta–S bond distances ranging from 2.26–2.31 Å. In the third Ta5+ site, Ta5+ is bonded to six S2- atoms to form TaS6 octahedra that share corners with two SrS7 pentagonal bipyramids, an edgeedge with one SrS7 pentagonal bipyramid, and a faceface with one TaS6 octahedra. There are a spread of Ta–S bond distances ranging from 2.37–2.62 Å. In the fourth Ta5+ site, Ta5+ is bonded to six S2- atoms to form distorted TaS6 octahedra that share corners with three SrS7 pentagonal bipyramids, a faceface with one TaS6 octahedra, and faces with two SrS7 pentagonal bipyramids. There are a spread of Ta–S bond distances ranging from 2.31–2.74 Å. In the fifth Ta5+ site, Ta5+ is bonded to four S2- atoms to form TaS4 tetrahedra that share corners with two SrS7 pentagonal bipyramids and edges with two SrS7 pentagonal bipyramids. There are a spread of Ta–S bond distances ranging from 2.26–2.30 Å. In the sixth Ta5+ site, Ta5+ is bonded to four S2- atoms to form TaS4 tetrahedra that share corners with three SrS7 pentagonal bipyramids and an edgeedge with one SrS7 pentagonal bipyramid. There are two shorter (2.28 Å) and two longer (2.29 Å) Ta–S bond lengths. In the seventh Ta5+ site, Ta5+ is bonded to six S2- atoms to form TaS6 octahedra that share corners with three SrS7 pentagonal bipyramids, edges with three SrS7 pentagonal bipyramids, and a faceface with one TaS6 octahedra. There are a spread of Ta–S bond distances ranging from 2.34–2.67 Å. In the eighth Ta5+ site, Ta5+ is bonded to six S2- atoms to form TaS6 octahedra that share a cornercorner with one SrS7 pentagonal bipyramid, a faceface with one TaS6 octahedra, and faces with three SrS7 pentagonal bipyramids. There are a spread of Ta–S bond distances ranging from 2.36–2.61 Å. In the ninth Ta5+ site, Ta5+ is bonded to four S2- atoms to form TaS4 tetrahedra that share corners with four SrS7 pentagonal bipyramids and edges with two SrS7 pentagonal bipyramids. There are two shorter (2.28 Å) and two longer (2.29 Å) Ta–S bond lengths. In the tenth Ta5+ site, Ta5+ is bonded to four S2- atoms to form TaS4 tetrahedra that share corners with three SrS7 pentagonal bipyramids and an edgeedge with one SrS7 pentagonal bipyramid. There are one shorter (2.25 Å) and three longer (2.30 Å) Ta–S bond lengths. There are forty-two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to four Sr2+ and one Ta5+ atom. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Sr2+ and one Ta5+ atom. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Sr2+ and one Ta5+ atom. In the fourth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two Sr2+ and one Ta5+ atom. In the fifth S2- site, S2- is bonded to three Sr2+ and one Ta5+ atom to form distorted SSr3Ta trigonal pyramids that share a cornercorner with one SSr3Ta2 square pyramid, corners with three SSr3Ta tetrahedra, an edgeedge with one SSr3Ta2 square pyramid, and an edgeedge with one SSr3Ta trigonal pyramid. In the sixth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Sr2+ and one Ta5+ atom. In the seventh S2- site, S2- is bonded to three Sr2+ and one Ta5+ atom to form distorted SSr3Ta tetrahedra that share corners with two SSr3Ta2 square pyramids and corners with three SSr3Ta trigonal pyramids. In the eighth S2- site, S2- is bonded in a 3-coordinate geometry to two Sr2+ and one Ta5+ atom. In the ninth S2- site, S2- is bonded to three Sr2+ and one Ta5+ atom to form distorted SSr3Ta trigonal pyramids that share corners with two SSr3Ta tetrahedra, a cornercorner with one SSr4Ta trigonal bipyramid, edges with two SSr3Ta2 square pyramids, and an edgeedge with one SSr3Ta trigonal pyramid. In the tenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to two Sr2+ and two Ta5+ atoms. In the eleventh S2- site, S2- is bonded in a 1-coordinate geometry to two Sr2+ and one Ta5+ atom. In the twelfth S2- site, S2- is bonded in a 3-coordinate geometry to two Sr2+ and one Ta5+ atom. In the thirteenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Sr2+ and one Ta5+ atom. In the fourteenth S2- site, S2- is bonded to three Sr2+ and two Ta5+ atoms to form SSr3Ta2 square pyramids that share corners with three SSr3Ta tetrahedra, a cornercorner with one SSr3Ta trigonal pyramid, an edgeedge with one SSr3Ta trigonal pyramid, a faceface with one SSr3Ta2 square pyramid, and a faceface with one SSr4Ta trigonal bipyramid. In the fifteenth S2- site, S2- is bonded in a 4-coordinate geometry to three Sr2+ and one Ta5+ atom. In the sixteenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Sr2+ and one Ta5+ atom. In the seventeenth S2- site, S2- is bonded to three Sr2+ and one Ta5+ atom to form distorted SSr3Ta tetrahedra that share corners with three SSr3Ta2 square pyramids, a cornercorner with one SSr4Ta trigonal bipyramid, and corners with three SSr3Ta trigonal pyramids. In the eighteenth S2- site, S2- is bonded to three Sr2+ and two Ta5+ atoms to form SSr3Ta2 square pyramids that share corners with three SSr3Ta tetrahedra, edges with two SSr3Ta trigonal pyramids, a faceface with one SSr3Ta2 square pyramid, and a faceface with one SSr4Ta trigonal bipyramid. In the nineteenth S2- site, S2- is bonded in a 4-coordinate geometry to three Sr2+ and one Ta5+ atom. In the twentieth S2- site, S2- is bonded to three Sr2+ and one Ta5+ atom to form distorted SSr3Ta trigonal pyramids that share a cornercorner with one SSr3Ta2 square pyramid, corners with three SSr3Ta tetrahedra, edges with two SSr3Ta2 square pyramids, and edges with two SSr3Ta

36 MATERIALS SCIENCE↗
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Materials Data on Ta3AlC2 by Materials Project

Ta3AlC2 is MAX Phase-like structured and 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 3-coordinate geometry to three equivalent Al and three equivalent C atoms. All Ta–Al bond lengths are 2.86 Å. All Ta–C bond lengths are 2.20 Å. In the second Ta site, Ta is bonded to six equivalent C atoms to form edge-sharing TaC6 octahedra. All Ta–C bond lengths are 2.22 Å. Al is bonded in a 12-coordinate geometry to six equivalent Ta atoms. C is bonded to six Ta atoms to form a mixture of edge and corner-sharing CTa6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaOF3 by Materials Project

TaOF3 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one TaOF3 sheet oriented in the (0, 1, 2) direction. there are five inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to two equivalent O2- and four F1- atoms to form distorted corner-sharing TaO2F4 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. There are one shorter (1.80 Å) and one longer (2.27 Å) Ta–O bond lengths. There is two shorter (1.90 Å) and two longer (2.06 Å) Ta–F bond length. In the second Ta5+ site, Ta5+ is bonded to one O2- and five F1- atoms to form corner-sharing TaOF5 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. The Ta–O bond length is 1.74 Å. There are a spread of Ta–F bond distances ranging from 2.00–2.06 Å. In the third Ta5+ site, Ta5+ is bonded to one O2- and five F1- atoms to form corner-sharing TaOF5 octahedra. The corner-sharing octahedral tilt angles are 8°. The Ta–O bond length is 1.74 Å. There are a spread of Ta–F bond distances ranging from 2.00–2.05 Å. In the fourth Ta5+ site, Ta5+ is bonded to one O2- and five F1- atoms to form corner-sharing TaOF5 octahedra. The corner-sharing octahedral tilt angles are 8°. The Ta–O bond length is 1.74 Å. There are a spread of Ta–F bond distances ranging from 2.00–2.05 Å. In the fifth Ta5+ site, Ta5+ is bonded to one O2- and five F1- atoms to form corner-sharing TaOF5 octahedra. The corner-sharing octahedra tilt angles range from 6–8°. The Ta–O bond length is 1.75 Å. There are a spread of Ta–F bond distances ranging from 2.00–2.05 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Ta5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Ta5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Ta5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Ta5+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ta5+ atoms. There are fifteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two Ta5+ atoms. In the second F1- site, F1- is bonded in a linear geometry to two Ta5+ atoms. In the third F1- site, F1- is bonded in a linear geometry to two Ta5+ atoms. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Ta5+ atom. In the fifth F1- site, F1- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the sixth F1- site, F1- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the seventh F1- site, F1- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the eighth F1- site, F1- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the ninth F1- site, F1- is bonded in a single-bond geometry to one Ta5+ atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one Ta5+ atom. In the eleventh F1- site, F1- is bonded in a single-bond geometry to one Ta5+ atom. In the twelfth F1- site, F1- is bonded in a single-bond geometry to one Ta5+ atom. In the thirteenth F1- site, F1- is bonded in a single-bond geometry to one Ta5+ atom. In the fourteenth F1- site, F1- is bonded in a linear geometry to two Ta5+ atoms. In the fifteenth F1- site, F1- is bonded in a linear geometry to two Ta5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3Ta8O21 by Materials Project

K3Ta8O21 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to twelve O2- atoms. There are a spread of K–O bond distances ranging from 2.91–3.28 Å. There are two inequivalent Ta+4.88+ sites. In the first Ta+4.88+ site, Ta+4.88+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 21–41°. There are three shorter (1.93 Å) and three longer (2.11 Å) Ta–O bond lengths. In the second Ta+4.88+ site, Ta+4.88+ is bonded to six equivalent O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles are 37°. All Ta–O bond lengths are 2.00 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one K1+ and three equivalent Ta+4.88+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent K1+ and two equivalent Ta+4.88+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+ and two Ta+4.88+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Ta5Cu2O15 by Materials Project

Li3Ta5Cu2O15 is pyrite-derived structured and crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.09 Å) and three longer (2.35 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.06 Å) and three longer (2.32 Å) Li–O bond lengths. In the third Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.08 Å) and three longer (2.38 Å) Li–O bond lengths. In the fourth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.06 Å) and three longer (2.32 Å) Li–O bond lengths. In the fifth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.05 Å) and three longer (2.35 Å) Li–O bond lengths. In the sixth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.06 Å) and three longer (2.32 Å) Li–O bond lengths. There are ten inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 35–38°. There are three shorter (1.96 Å) and three longer (2.07 Å) Ta–O bond lengths. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 35–38°. There are three shorter (1.96 Å) and three longer (2.07 Å) Ta–O bond lengths. In the third Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 36–38°. There are three shorter (1.94 Å) and three longer (2.10 Å) Ta–O bond lengths. In the fourth Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 35–38°. There are three shorter (1.93 Å) and three longer (2.10 Å) Ta–O bond lengths. In the fifth Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 36–37°. There are three shorter (1.95 Å) and three longer (2.06 Å) Ta–O bond lengths. In the sixth Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 36–38°. There are three shorter (1.94 Å) and three longer (2.07 Å) Ta–O bond lengths. In the seventh Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 35–38°. There are three shorter (1.94 Å) and three longer (2.10 Å) Ta–O bond lengths. In the eighth Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 35–38°. There are three shorter (1.93 Å) and three longer (2.10 Å) Ta–O bond lengths. In the ninth Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 36–37°. There are three shorter (1.96 Å) and three longer (2.07 Å) Ta–O bond lengths. In the tenth Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 35–38°. There are three shorter (1.95 Å) and three longer (2.07 Å) Ta–O bond lengths. There are four inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a distorted trigonal planar geometry to three equivalent O2- atoms. All Cu–O bond lengths are 2.03 Å. In the second Cu1+ site, Cu1+ is bonded in a distorted trigonal planar geometry to three equivalent O2- atoms. All Cu–O bond lengths are 2.03 Å. In the third Cu1+ site, Cu1+ is bonded in a distorted trigonal planar geometry to three equivalent O2- atoms. All Cu–O bond lengths are 2.03 Å. In the fourth Cu1+ site, Cu1+ is bonded in a distorted trigonal planar geometry to three equivalent O2- atoms. All Cu–O bond lengths are 2.03 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Ta5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two Ta5+ atoms. In the third O2- site, O2- is bonded to one Li1+, two Ta5+, and one Cu1+ atom to form a mixture of distorted edge and corner-sharing OLiTa2Cu tetrahedra. In the fourth O2- site, O2- is bonded to one Li1+, two Ta5+, and one Cu1+ atom to form a mixture of distorted edge and corner-sharing OLiTa2Cu tetrahedra. In the fifth O2- site, O2- is bonded to one Li1+, two Ta5+, and one Cu1+ atom to form a mixture of distorted edge and corner-sharing OLiTa2Cu tetrahedra. In the sixth O2- site, O2- is bonded to one Li1+, two Ta5+, and one Cu1+ atom to form a mixture of distorted edge and corner-sharing OLiTa2Cu tetrahedra. In the seventh O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Ta5+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two Ta5+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two Ta5+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two Ta5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta4Fe2N by Materials Project

Ta4Fe2N crystallizes in the cubic Fd-3m 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 equivalent Fe atoms. All Ta–Fe bond lengths are 2.55 Å. In the second Ta site, Ta is bonded in a distorted bent 150 degrees geometry to two equivalent Fe and two equivalent N atoms. Both Ta–Fe bond lengths are 2.68 Å. Both Ta–N bond lengths are 2.18 Å. Fe is bonded in a 12-coordinate geometry to six Ta atoms. N is bonded to six equivalent Ta atoms to form corner-sharing NTa6 octahedra. The corner-sharing octahedral tilt angles are 39°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta4Ni2N by Materials Project

Ta4Ni2N crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are two inequivalent Ta sites. In the first Ta site, Ta is bonded in a distorted hexagonal planar geometry to six equivalent Ni atoms. All Ta–Ni bond lengths are 2.50 Å. In the second Ta site, Ta is bonded in a distorted bent 150 degrees geometry to four equivalent Ni and two equivalent N atoms. There are two shorter (2.78 Å) and two longer (3.04 Å) Ta–Ni bond lengths. Both Ta–N bond lengths are 2.17 Å. Ni is bonded in a 12-coordinate geometry to nine Ta and three equivalent Ni atoms. All Ni–Ni bond lengths are 2.66 Å. N is bonded to six equivalent Ta atoms to form corner-sharing NTa6 octahedra. The corner-sharing octahedral tilt angles are 37°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta2N3 by Materials Project

Ta2N3 is Stibnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ta+4.50+ sites. In the first Ta+4.50+ site, Ta+4.50+ is bonded to seven N3- atoms to form a mixture of distorted edge and corner-sharing TaN7 pentagonal bipyramids. There are a spread of Ta–N bond distances ranging from 2.12–2.21 Å. In the second Ta+4.50+ site, Ta+4.50+ is bonded in a 7-coordinate geometry to eight N3- atoms. There are a spread of Ta–N bond distances ranging from 2.18–2.60 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded to five Ta+4.50+ atoms to form a mixture of distorted edge and corner-sharing NTa5 trigonal bipyramids. In the second N3- site, N3- is bonded to five Ta+4.50+ atoms to form a mixture of distorted edge and corner-sharing NTa5 square pyramids. In the third N3- site, N3- is bonded in a 4-coordinate geometry to five Ta+4.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U2Ta3Ge4 by Materials Project

U2Ta3Ge4 is Magnesium tetraboride-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. U is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of U–Ge bond distances ranging from 2.74–2.94 Å. There are two inequivalent Ta sites. In the first Ta site, Ta is bonded in a 5-coordinate geometry to six Ge atoms. There are a spread of Ta–Ge bond distances ranging from 2.63–3.17 Å. In the second Ta site, Ta is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Ta–Ge bond distances ranging from 2.71–2.96 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent U, six Ta, and one Ge atom. The Ge–Ge bond length is 2.64 Å. In the second Ge site, Ge is bonded in a 7-coordinate geometry to three equivalent U and four Ta atoms. In the third Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent U, four Ta, and one Ge atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta4Co2C by Materials Project

Ta4Co2C crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are two inequivalent Ta sites. In the first Ta site, Ta is bonded in a 6-coordinate geometry to six equivalent Co atoms. All Ta–Co bond lengths are 2.51 Å. In the second Ta site, Ta is bonded in a distorted bent 150 degrees geometry to four equivalent Co and two equivalent C atoms. There are two shorter (2.78 Å) and two longer (3.00 Å) Ta–Co bond lengths. Both Ta–C bond lengths are 2.18 Å. Co is bonded in a 12-coordinate geometry to nine Ta and three equivalent Co atoms. All Co–Co bond lengths are 2.70 Å. C is bonded to six equivalent Ta atoms to form corner-sharing CTa6 octahedra. The corner-sharing octahedral tilt angles are 39°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U2Ta3Ge4 by Materials Project

U2Ta3Ge4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. U is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of U–Ge bond distances ranging from 2.86–3.01 Å. There are two inequivalent Ta sites. In the first Ta site, Ta is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Ta–Ge bond distances ranging from 2.62–2.78 Å. In the second Ta site, Ta is bonded to six Ge atoms to form distorted corner-sharing TaGe6 octahedra. The corner-sharing octahedra tilt angles range from 46–53°. There are a spread of Ta–Ge bond distances ranging from 2.74–2.83 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent U, four Ta, and one Ge atom. The Ge–Ge bond length is 2.68 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent U, four Ta, and one Ge atom. The Ge–Ge bond length is 2.79 Å. In the third Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent U, six Ta, and one Ge atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta4WC5 by Materials Project

Ta4WC5 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Ta+4.50+ sites. In the first Ta+4.50+ site, Ta+4.50+ is bonded to six C4- atoms to form TaC6 octahedra that share corners with three equivalent TaC6 octahedra, corners with three equivalent WC6 octahedra, edges with three equivalent WC6 octahedra, and edges with nine TaC6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are three shorter (2.23 Å) and three longer (2.25 Å) Ta–C bond lengths. In the second Ta+4.50+ site, Ta+4.50+ is bonded to six C4- atoms to form a mixture of corner and edge-sharing TaC6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ta–C bond lengths are 2.24 Å. W2+ is bonded to six equivalent C4- atoms to form WC6 octahedra that share corners with six equivalent TaC6 octahedra, edges with six equivalent TaC6 octahedra, and edges with six equivalent WC6 octahedra. The corner-sharing octahedral tilt angles are 2°. All W–C bond lengths are 2.21 Å. There are three inequivalent C4- sites. In the first C4- site, C4- is bonded to six Ta+4.50+ atoms to form a mixture of corner and edge-sharing CTa6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second C4- site, C4- is bonded to six equivalent Ta+4.50+ atoms to form a mixture of corner and edge-sharing CTa6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third C4- site, C4- is bonded to three equivalent Ta+4.50+ and three equivalent W2+ atoms to form a mixture of corner and edge-sharing CTa3W3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta4Co2N by Materials Project

Ta4Co2N crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are two inequivalent Ta sites. In the first Ta site, Ta is bonded in a distorted hexagonal planar geometry to six equivalent Co atoms. All Ta–Co bond lengths are 2.49 Å. In the second Ta site, Ta is bonded in a distorted bent 150 degrees geometry to four equivalent Co and two equivalent N atoms. There are two shorter (2.79 Å) and two longer (3.00 Å) Ta–Co bond lengths. Both Ta–N bond lengths are 2.17 Å. Co is bonded in a 12-coordinate geometry to nine Ta and three equivalent Co atoms. All Co–Co bond lengths are 2.63 Å. N is bonded to six equivalent Ta atoms to form corner-sharing NTa6 octahedra. The corner-sharing octahedral tilt angles are 39°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K9Ta2VS12 by Materials Project

K9Ta2VS12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are thirty-one inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.26–3.79 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.25–3.78 Å. In the third K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.25–3.79 Å. In the fourth K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.14–3.79 Å. In the fifth K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.16–3.79 Å. In the sixth K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.24–3.78 Å. In the seventh K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.15–3.88 Å. In the eighth K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.15–3.79 Å. In the ninth K1+ site, K1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of K–S bond distances ranging from 3.15–3.43 Å. In the tenth K1+ site, K1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of K–S bond distances ranging from 3.15–3.43 Å. In the eleventh K1+ site, K1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of K–S bond distances ranging from 3.15–3.43 Å. In the twelfth K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.25–3.59 Å. In the thirteenth K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.25–3.59 Å. In the fourteenth K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.25–3.59 Å. In the fifteenth K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.25–3.59 Å. In the sixteenth K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.24–3.59 Å. In the seventeenth K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.24–3.59 Å. In the eighteenth K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.22–3.55 Å. In the nineteenth K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.22–3.55 Å. In the twentieth K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.22–3.55 Å. In the twenty-first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.23–3.59 Å. In the twenty-second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.22–3.55 Å. In the twenty-third K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.23–3.59 Å. In the twenty-fourth K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.22–3.55 Å. In the twenty-fifth K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.22–3.55 Å. In the twenty-sixth K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.23–3.59 Å. In the twenty-seventh K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.23–3.59 Å. In the twenty-eighth K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.25–3.59 Å. In the twenty-ninth K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.25–3.59 Å. In the thirtieth K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.24–3.59 Å. In the thirty-first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.24–3.59 Å. There are seven inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded in a tetrahedral geometry to four S2- atoms. There are two shorter (2.28 Å) and two longer (2.29 Å) Ta–S bond lengths. In the second Ta5+ site, Ta5+ is bonded in a tetrahedral geometry to four S2- atoms. There are two shorter (2.28 Å) and two longer (2.29 Å) Ta–S bond lengths. In the third Ta5+ site, Ta5+ is bonded in a tetrahedral geometry to four S2- atoms. There are two shorter (2.28 Å) and two longer (2.29 Å) Ta–S bond lengths. In the fourth Ta5+ site, Ta5+ is bonded in a tetrahedral geometry to four S2- atoms. There are two shorter (2.28 Å) and two longer (2.29 Å) Ta–S bond lengths. In the fifth Ta5+ site, Ta5+ is bonded in a tetrahedral geometry to four S2- atoms. There are two shorter (2.28 Å) and two longer (2.29 Å) Ta–S bond lengths. In the sixth Ta5+ site, Ta5+ is bonded in a tetrahedral geometry to four S2- atoms. There are two shorter (2.28 Å) and two longer (2.29 Å) Ta–S bond lengths. In the seventh Ta5+ site, Ta5+ is bonded in a tetrahedral geometry to four S2- atoms. There are two shorter (2.28 Å) and two longer (2.29 Å) Ta–S bond lengths. There are four inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a tetrahedral geometry to four S2- atoms. There are two shorter (2.16 Å) and two longer (2.17 Å) V–S bond lengths. In the second V5+ site, V5+ is bonded in a tetrahedral geometry to four S2- atoms. There are two shorter (2.16 Å) and two longer (2.17 Å) V–S bond lengths. In the third V5+ site, V5+ is bonded in a tetrahedral geometry to four S2- atoms. There are two shorter (2.16 Å) and two longer (2.17 Å) V–S bond lengths. In the fourth V5+ site, V5+ is bonded in a tetrahedral geometry to four S2- atoms. There are two shorter (2.16 Å) and two longer (2.17 Å) V–S bond lengths. There are forty-eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to four K1+ and one V5+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to four K1+ and one V5+ atom. The S–K bond length is 3.42 Å. In the third S2- site, S2- is bonded in a 1-coordinate geometry to four K1+ and one V5+ atom. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to five K1+ and one Ta5+ atom. In the fifth S2- site, S2- is bonded in a 1-coordinate geometry to five K1+ and one V5+ atom. The S–K bond length is 3.42 Å. In the sixth S2- site, S2- is bonded in a 1-coordinate geometry to five K1+ and one Ta5+ atom. The S–K bond length is 3.79 Å. In the seventh S2- site, S2- is bonded in a 1-coordinate geometry to five K1+ and one Ta5+ atom. The S–K bond length is 3.33 Å. In the eighth S2- site, S2- is bonded in a 1-coordinate geometry to five K1+ and one Ta5+ atom. In the ninth S2- site, S2- is bonded in a 1-coordinate geometry to five K1+ and one Ta5+ atom. In the tenth S2- site, S2- is bonded in a 1-coordinate geometry to five K1+ and one Ta5+ atom. The S–Ta bond length is 2.28 Å. In the eleventh S2- site, S2- is bonded in a 1-coordinate geometry to five K1+ and one Ta5+ atom. There are one shorter (3.33 Å) and one longer (3.41 Å) S–K bond lengths. In the twelfth S2- site, S2- is bonded in a 1-coordinate geometry to five K1+ and one Ta5+ atom. In the thirteenth S2- site, S2- is bonded in a 1-coordinate geometry to five K1+ and one Ta5+ atom. The S–K bond length is 3.42 Å. In the fourteenth S2- site, S2- is bonded in a 1-coordinate geometry to five K1+ and one Ta5+ atom. The S–K bond length is 3.30 Å. In the fifteenth S2- site, S2- is bonded in a 1-coordinate geometry to five K1+ and one Ta5+ atom. In the sixteenth S2- site, S2- is bonded in a 1-coordinate geometry to five K1+ and one Ta5+ atom. There are one shorter (3.30 Å) and one longer (3.42 Å) S–K bond lengths. The S–Ta bond length is 2.28 Å. In the seventeenth S2- site, S2- is bonded in a 1-coordinate geometry to five K1+ and one Ta5+ atom. The S–K bond length is 3.41 Å. In the eighteenth S2- site, S2- is bonded in a 1-coordinate geometry to five K1+ and one Ta5+ atom. In the nineteenth S2- site, S2- is bonded in a 1-coordinate geometry to four K1+ and one V5+ atom. In the twentieth S2- site, S2- is bonded in a 1-coordinate geometry to four K1+ and one V5+ atom. The S–K bond length is 3.28 Å. In the twenty-first S2- site, S2- is bonded in a 1-coordinate geometry to four K1+ and one V5+ atom. The S–K bond length is 3.42 Å. In the twenty-second S2- site, S2- is bonded in a 1-coordinate geometry to five K1+ and one Ta5+ atom. In the twenty-third S2- site, S2- is bonded in a 1-coordinate geometry to five K1+ and one V5+ atom. There are a spread of S–K bond distances ranging from 3.28–3.88 Å. In the twenty-fourth S2- site, S2- is bonded in a 1-coordinate geometry to five K1+ and one Ta5+ atom. In the twenty-fifth S2- site, S2- is bonded in a distorted single-bond geometry to six K1+ and one V5+ atom. In the twenty-sixth S2- site, S2- is bonded in a distorted single-bond geometry to six K1+ and one V5+ atom. In the twenty-seventh S2- site, S2- is bonded in a distorted single-bond geometry to six K1+ and one V5+ atom. In the twenty-eighth S2- site, S2- is bonded in a 1-coordinate geometry to six K1+ and one Ta5+ atom. In the twenty-ninth S2- site, S2- is bonded in a distorted single-bond geometry to six K1+ and one V5+ atom. In the thirtieth S2- site, S2- is bonded in a 1-coordinate geometry to six K1+ and one Ta5+ atom. In the thirty-first S2- site, S2- is bonded in a 1-coordinate geometry to six K1+ and one Ta5+ atom. In the thirty-second S2- site, S2- is bonded in a 1-coordinate geometry to six K1+ and one Ta5+ atom. There are one shorter (3.43 Å) and one longer (3.51 Å) S–K bond lengths. In the thirty-third S2- site, S2- is bonded in a 1-coordinate geometry to six K1+ and one Ta5+ atom. The S–K bond length is 3.59 Å. In the thirty-fourth S2- site, S2- is bonded in a 1-coordinate geometry to six K1+ and one Ta5+ atom. The S–K bond length is 3.51 Å. The S–Ta bond length is 2.29 Å. In the thirty-fifth S2- site, S2- is bonded in a 1-coordinate geometry to six K1+ and one Ta5+ atom. There are one shorter (3.31 Å) and one longer (3.59 Å) S–K bond lengths. In the thirty-sixth S2- site, S2- is bonded in a 1-coordinate geometry to six K1+ and one Ta5+ atom. In the thirty-seventh S2- site, S2- is bonded to five K1+ and one V5+ atom to form distorted edge-sharing SK5V octahedra. In the thirty-eighth S2- site, S2- is bonded to five K1+ and one V5+ atom to form distorted edge-sharing SK5V octahedra. In the thirty-ninth S2- site, S2- is bonded to five K1+ and one V5+ atom to form distorted edge-sharing SK5V octahedra. In the fortieth S2- site, S2- is bonded to five K1+ and one Ta5+ atom to form distorted edge-sharing SK5Ta octahedra. In the forty-first S2- site, S2- is bonded to five K1+ and one V5+ atom to form distorted edge-sharing SK5V octahedra. In the forty-second S2- site, S2- is bonded to five K1+ and one Ta5+ atom to form distorted edge-sharing SK5Ta octahedra. In the forty-third S2- site, S2- is bonded to five K1+ and one Ta5+ atom to form disto

36 MATERIALS SCIENCE↗