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DOE OSTI2020

Materials Data on Ta3Ga2 by Materials Project

Ta3Ga2 crystallizes in the tetragonal P4/mbm 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 Ga atoms. There are two shorter (2.62 Å) and four longer (2.75 Å) Ta–Ga bond lengths. In the second Ta site, Ta is bonded in a square co-planar geometry to four equivalent Ga atoms. All Ta–Ga bond lengths are 2.73 Å. Ga is bonded in a 9-coordinate geometry to eight Ta and one Ga atom. The Ga–Ga bond length is 2.47 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta5Ge3 by Materials Project

Ta5Ge3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Ta sites. In the first Ta site, Ta is bonded in a 5-coordinate geometry to five equivalent Ge atoms. There are a spread of Ta–Ge bond distances ranging from 2.65–2.94 Å. In the second Ta site, Ta is bonded in a 6-coordinate geometry to six equivalent Ge atoms. All Ta–Ge bond lengths are 2.70 Å. Ge is bonded in a 9-coordinate geometry to nine Ta atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta3PbS6 by Materials Project

Ta3PbS6 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Ta+3.33+ sites. In the first Ta+3.33+ site, Ta+3.33+ is bonded to six equivalent S2- atoms to form distorted edge-sharing TaS6 pentagonal pyramids. All Ta–S bond lengths are 2.50 Å. In the second Ta+3.33+ site, Ta+3.33+ is bonded to six equivalent S2- atoms to form distorted edge-sharing TaS6 pentagonal pyramids. All Ta–S bond lengths are 2.48 Å. Pb2+ is bonded in a 6-coordinate geometry to six equivalent S2- atoms. All Pb–S bond lengths are 2.95 Å. S2- is bonded in a 4-coordinate geometry to three Ta+3.33+ and one Pb2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta2O by Materials Project

Ta2O is alpha Po structured and crystallizes in the cubic I-43m space group. The structure is zero-dimensional and consists of six tantalum molecules and two Ta5O4 clusters. In each Ta5O4 cluster, there are two inequivalent Ta sites. In the first Ta site, Ta is bonded in a distorted single-bond geometry to one O atom. The Ta–O bond length is 1.84 Å. In the second Ta site, Ta is bonded in a tetrahedral geometry to four equivalent O atoms. All Ta–O bond lengths are 1.88 Å. O is bonded in a distorted linear geometry to two Ta atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta5N6 by Materials Project

Ta5N6 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Ta+3.60+ sites. In the first Ta+3.60+ site, Ta+3.60+ is bonded in a hexagonal planar geometry to six equivalent N3- atoms. All Ta–N bond lengths are 2.25 Å. In the second Ta+3.60+ site, Ta+3.60+ is bonded in a hexagonal planar geometry to six equivalent N3- atoms. There are two shorter (2.17 Å) and four longer (2.27 Å) Ta–N bond lengths. N3- is bonded in a 5-coordinate geometry to five Ta+3.60+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgTa2N3 by Materials Project

MgTa2N3 is Caswellsilverite-like structured and crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Mg2+ is bonded to six equivalent N3- atoms to form MgN6 octahedra that share corners with six equivalent TaN6 pentagonal pyramids, edges with three equivalent MgN6 octahedra, edges with three equivalent TaN6 octahedra, and edges with six equivalent TaN6 pentagonal pyramids. All Mg–N bond lengths are 2.16 Å. There are two inequivalent Ta+3.50+ sites. In the first Ta+3.50+ site, Ta+3.50+ is bonded to six equivalent N3- atoms to form distorted TaN6 pentagonal pyramids that share corners with two equivalent TaN6 octahedra, corners with four equivalent MgN6 octahedra, edges with two equivalent TaN6 octahedra, edges with four equivalent MgN6 octahedra, and edges with six equivalent TaN6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 2–3°. There are four shorter (2.21 Å) and two longer (2.22 Å) Ta–N bond lengths. In the second Ta+3.50+ site, Ta+3.50+ is bonded to six equivalent N3- atoms to form TaN6 octahedra that share corners with six equivalent TaN6 pentagonal pyramids, edges with six equivalent MgN6 octahedra, and edges with six equivalent TaN6 pentagonal pyramids. All Ta–N bond lengths are 2.14 Å. N3- is bonded to two equivalent Mg2+ and four Ta+3.50+ atoms to form a mixture of face, edge, and corner-sharing NMg2Ta4 octahedra. The corner-sharing octahedra tilt angles range from 0–48°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta4Se9I8 by Materials Project

Ta4Se9I8 crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of four Ta4Se9I8 clusters. there are four inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to five Se+1.33- and two I1- atoms to form a mixture of face and corner-sharing TaSe5I2 pentagonal bipyramids. There are a spread of Ta–Se bond distances ranging from 2.61–2.69 Å. There are one shorter (2.74 Å) and one longer (2.77 Å) Ta–I bond lengths. In the second Ta5+ site, Ta5+ is bonded to five Se+1.33- and two I1- atoms to form a mixture of face and corner-sharing TaSe5I2 pentagonal bipyramids. There are a spread of Ta–Se bond distances ranging from 2.62–2.69 Å. Both Ta–I bond lengths are 2.75 Å. In the third Ta5+ site, Ta5+ is bonded to five Se+1.33- and two I1- atoms to form a mixture of face and corner-sharing TaSe5I2 pentagonal bipyramids. There are a spread of Ta–Se bond distances ranging from 2.61–2.68 Å. There are one shorter (2.75 Å) and one longer (2.76 Å) Ta–I bond lengths. In the fourth Ta5+ site, Ta5+ is bonded to five Se+1.33- and two I1- atoms to form a mixture of face and corner-sharing TaSe5I2 pentagonal bipyramids. There are a spread of Ta–Se bond distances ranging from 2.59–2.68 Å. There are one shorter (2.77 Å) and one longer (2.83 Å) Ta–I bond lengths. There are nine inequivalent Se+1.33- sites. In the first Se+1.33- site, Se+1.33- is bonded in a 2-coordinate geometry to two Ta5+ atoms. In the second Se+1.33- site, Se+1.33- is bonded in a 2-coordinate geometry to two Ta5+ atoms. In the third Se+1.33- site, Se+1.33- is bonded in a 2-coordinate geometry to two Ta5+ atoms. In the fourth Se+1.33- site, Se+1.33- is bonded in a 2-coordinate geometry to two Ta5+ atoms. In the fifth Se+1.33- site, Se+1.33- is bonded in a 2-coordinate geometry to two Ta5+ atoms. In the sixth Se+1.33- site, Se+1.33- is bonded in a 2-coordinate geometry to two Ta5+ atoms. In the seventh Se+1.33- site, Se+1.33- is bonded in a 4-coordinate geometry to four Ta5+ atoms. In the eighth Se+1.33- site, Se+1.33- is bonded in a 2-coordinate geometry to two Ta5+ atoms. In the ninth Se+1.33- site, Se+1.33- is bonded in a 2-coordinate geometry to two Ta5+ atoms. There are eight inequivalent I1- sites. In the first I1- site, I1- is bonded in a single-bond geometry to one Ta5+ atom. In the second I1- site, I1- is bonded in a single-bond geometry to one Ta5+ atom. In the third I1- site, I1- is bonded in a single-bond geometry to one Ta5+ atom. In the fourth I1- site, I1- is bonded in a single-bond geometry to one Ta5+ atom. In the fifth I1- site, I1- is bonded in a distorted single-bond geometry to one Ta5+ atom. In the sixth I1- site, I1- is bonded in a single-bond geometry to one Ta5+ atom. In the seventh I1- site, I1- is bonded in a single-bond geometry to one Ta5+ atom. In the eighth I1- site, I1- is bonded in a single-bond geometry to one Ta5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaNi2TeSe by Materials Project

TaNi2TeSe crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two TaNi2TeSe sheets oriented in the (0, 0, 1) direction. Ta is bonded in a 2-coordinate geometry to eight Ni, one Te, and two equivalent Se atoms. There are a spread of Ta–Ni bond distances ranging from 2.71–2.74 Å. The Ta–Te bond length is 3.01 Å. Both Ta–Se bond lengths are 2.67 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 1-coordinate geometry to four equivalent Ta, two equivalent Ni, two equivalent Te, and one Se atom. There are one shorter (2.43 Å) and one longer (2.53 Å) Ni–Ni bond lengths. Both Ni–Te bond lengths are 2.56 Å. The Ni–Se bond length is 2.39 Å. In the second Ni site, Ni is bonded in a 1-coordinate geometry to four equivalent Ta, two equivalent Ni, two equivalent Te, and one Se atom. Both Ni–Te bond lengths are 2.56 Å. The Ni–Se bond length is 2.38 Å. Te is bonded in a 4-coordinate geometry to one Ta and four Ni atoms. Se is bonded in a 4-coordinate geometry to two equivalent Ta and two Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb6Ta4S25 by Materials Project

Rb6Ta4S25 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine S+1.04- atoms. There are a spread of Rb–S bond distances ranging from 3.44–3.86 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine S+1.04- atoms. There are a spread of Rb–S bond distances ranging from 3.56–3.99 Å. In the third Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine S+1.04- atoms. There are a spread of Rb–S bond distances ranging from 3.55–3.97 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine S+1.04- atoms. There are a spread of Rb–S bond distances ranging from 3.44–3.69 Å. In the fifth Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to ten S+1.04- atoms. There are a spread of Rb–S bond distances ranging from 3.44–4.02 Å. In the sixth Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine S+1.04- atoms. There are a spread of Rb–S bond distances ranging from 3.44–3.74 Å. In the seventh Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine S+1.04- atoms. There are a spread of Rb–S bond distances ranging from 3.45–3.70 Å. In the eighth Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine S+1.04- atoms. There are a spread of Rb–S bond distances ranging from 3.57–3.95 Å. In the ninth Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine S+1.04- atoms. There are a spread of Rb–S bond distances ranging from 3.44–3.90 Å. In the tenth Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine S+1.04- atoms. There are a spread of Rb–S bond distances ranging from 3.43–3.71 Å. In the eleventh Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine S+1.04- atoms. There are a spread of Rb–S bond distances ranging from 3.57–3.97 Å. In the twelfth Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine S+1.04- atoms. There are a spread of Rb–S bond distances ranging from 3.44–3.86 Å. There are eight inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded in a 7-coordinate geometry to seven S+1.04- atoms. There are a spread of Ta–S bond distances ranging from 2.25–2.88 Å. In the second Ta5+ site, Ta5+ is bonded in a 7-coordinate geometry to seven S+1.04- atoms. There are a spread of Ta–S bond distances ranging from 2.23–2.96 Å. In the third Ta5+ site, Ta5+ is bonded in a 7-coordinate geometry to seven S+1.04- atoms. There are a spread of Ta–S bond distances ranging from 2.23–2.97 Å. In the fourth Ta5+ site, Ta5+ is bonded in a 7-coordinate geometry to seven S+1.04- atoms. There are a spread of Ta–S bond distances ranging from 2.23–2.97 Å. In the fifth Ta5+ site, Ta5+ is bonded in a 7-coordinate geometry to seven S+1.04- atoms. There are a spread of Ta–S bond distances ranging from 2.23–2.95 Å. In the sixth Ta5+ site, Ta5+ is bonded in a 7-coordinate geometry to seven S+1.04- atoms. There are a spread of Ta–S bond distances ranging from 2.26–2.88 Å. In the seventh Ta5+ site, Ta5+ is bonded in a 7-coordinate geometry to seven S+1.04- atoms. There are a spread of Ta–S bond distances ranging from 2.25–2.88 Å. In the eighth Ta5+ site, Ta5+ is bonded in a 7-coordinate geometry to seven S+1.04- atoms. There are a spread of Ta–S bond distances ranging from 2.25–2.88 Å. There are fifty inequivalent S+1.04- sites. In the first S+1.04- site, S+1.04- is bonded in a 1-coordinate geometry to two Rb1+, one Ta5+, and one S+1.04- atom. The S–S bond length is 2.08 Å. In the second S+1.04- site, S+1.04- is bonded in a 1-coordinate geometry to two Rb1+, one Ta5+, and one S+1.04- atom. The S–S bond length is 2.10 Å. In the third S+1.04- site, S+1.04- is bonded in a distorted single-bond geometry to three Rb1+ and one Ta5+ atom. In the fourth S+1.04- site, S+1.04- is bonded in a 1-coordinate geometry to two Rb1+ and two Ta5+ atoms. In the fifth S+1.04- site, S+1.04- is bonded in a 1-coordinate geometry to one Rb1+, two Ta5+, and one S+1.04- atom. The S–S bond length is 2.11 Å. In the sixth S+1.04- site, S+1.04- is bonded in a 1-coordinate geometry to two Rb1+, one Ta5+, and one S+1.04- atom. The S–S bond length is 2.10 Å. In the seventh S+1.04- site, S+1.04- is bonded in a 1-coordinate geometry to three Rb1+ and one Ta5+ atom. In the eighth S+1.04- site, S+1.04- is bonded in a distorted single-bond geometry to three Rb1+ and one Ta5+ atom. In the ninth S+1.04- site, S+1.04- is bonded in a 1-coordinate geometry to two Rb1+, one Ta5+, and one S+1.04- atom. The S–S bond length is 2.10 Å. In the tenth S+1.04- site, S+1.04- is bonded in a 1-coordinate geometry to one Rb1+, two Ta5+, and one S+1.04- atom. The S–S bond length is 2.10 Å. In the eleventh S+1.04- site, S+1.04- is bonded in a 1-coordinate geometry to three Rb1+, one Ta5+, and one S+1.04- atom. In the twelfth S+1.04- site, S+1.04- is bonded in a 1-coordinate geometry to two Rb1+ and two Ta5+ atoms. In the thirteenth S+1.04- site, S+1.04- is bonded in a 1-coordinate geometry to three Rb1+, one Ta5+, and one S+1.04- atom. The S–S bond length is 2.11 Å. In the fourteenth S+1.04- site, S+1.04- is bonded in a 2-coordinate geometry to one Rb1+, two Ta5+, and one S+1.04- atom. The S–S bond length is 2.09 Å. In the fifteenth S+1.04- site, S+1.04- is bonded in a 1-coordinate geometry to two Rb1+, two Ta5+, and one S+1.04- atom. In the sixteenth S+1.04- site, S+1.04- is bonded in a 1-coordinate geometry to two Rb1+, one Ta5+, and one S+1.04- atom. The S–S bond length is 2.08 Å. In the seventeenth S+1.04- site, S+1.04- is bonded in a 1-coordinate geometry to two Rb1+, one Ta5+, and one S+1.04- atom. The S–S bond length is 2.10 Å. In the eighteenth S+1.04- site, S+1.04- is bonded in a 1-coordinate geometry to two Rb1+ and two Ta5+ atoms. In the nineteenth S+1.04- site, S+1.04- is bonded in a 4-coordinate geometry to two Rb1+ and two S+1.04- atoms. The S–S bond length is 2.06 Å. In the twentieth S+1.04- site, S+1.04- is bonded in a 1-coordinate geometry to two Rb1+, one Ta5+, and one S+1.04- atom. In the twenty-first S+1.04- site, S+1.04- is bonded in a 1-coordinate geometry to two Rb1+, one Ta5+, and one S+1.04- atom. The S–S bond length is 2.09 Å. In the twenty-second S+1.04- site, S+1.04- is bonded in a 2-coordinate geometry to one Rb1+, two Ta5+, and one S+1.04- atom. In the twenty-third S+1.04- site, S+1.04- is bonded in a 1-coordinate geometry to two Rb1+, one Ta5+, and one S+1.04- atom. The S–S bond length is 2.08 Å. In the twenty-fourth S+1.04- site, S+1.04- is bonded in a 4-coordinate geometry to two Rb1+ and two S+1.04- atoms. The S–S bond length is 2.06 Å. In the twenty-fifth S+1.04- site, S+1.04- is bonded in a distorted single-bond geometry to four Rb1+ and one Ta5+ atom. In the twenty-sixth S+1.04- site, S+1.04- is bonded in a 1-coordinate geometry to two Rb1+, one Ta5+, and one S+1.04- atom. The S–S bond length is 2.09 Å. In the twenty-seventh S+1.04- site, S+1.04- is bonded in a 1-coordinate geometry to three Rb1+ and one Ta5+ atom. In the twenty-eighth S+1.04- site, S+1.04- is bonded in a 4-coordinate geometry to two Rb1+ and two S+1.04- atoms. There are one shorter (2.06 Å) and one longer (2.10 Å) S–S bond lengths. In the twenty-ninth S+1.04- site, S+1.04- is bonded in a 1-coordinate geometry to three Rb1+ and one Ta5+ atom. In the thirtieth S+1.04- site, S+1.04- is bonded in a 1-coordinate geometry to two Rb1+, one Ta5+, and one S+1.04- atom. In the thirty-first S+1.04- site, S+1.04- is bonded in a 1-coordinate geometry to one Rb1+, two Ta5+, and one S+1.04- atom. The S–S bond length is 2.11 Å. In the thirty-second S+1.04- site, S+1.04- is bonded in a 1-coordinate geometry to two Rb1+, one Ta5+, and one S+1.04- atom. In the thirty-third S+1.04- site, S+1.04- is bonded in a 1-coordinate geometry to two Rb1+ and two Ta5+ atoms. In the thirty-fourth S+1.04- site, S+1.04- is bonded in a distorted single-bond geometry to four Rb1+ and one Ta5+ atom. In the thirty-fifth S+1.04- site, S+1.04- is bonded in a distorted single-bond geometry to four Rb1+ and one Ta5+ atom. In the thirty-sixth S+1.04- site, S+1.04- is bonded in a 1-coordinate geometry to three Rb1+, one Ta5+, and one S+1.04- atom. In the thirty-seventh S+1.04- site, S+1.04- is bonded in a 2-coordinate geometry to one Rb1+, two Ta5+, and one S+1.04- atom. In the thirty-eighth S+1.04- site, S+1.04- is bonded in a water-like geometry to two S+1.04- atoms. In the thirty-ninth S+1.04- site, S+1.04- is bonded in a 1-coordinate geometry to two Rb1+, one Ta5+, and one S+1.04- atom. In the fortieth S+1.04- site, S+1.04- is bonded in a 1-coordinate geometry to two Rb1+, one Ta5+, and one S+1.04- atom. The S–S bond length is 2.08 Å. In the forty-first S+1.04- site, S+1.04- is bonded in a distorted single-bond geometry to four Rb1+ and one Ta5+ atom. In the forty-second S+1.04- site, S+1.04- is bonded in a water-like geometry to two S+1.04- atoms. The S–S bond length is 2.06 Å. In the forty-third S+1.04- site, S+1.04- is bonded in a 2-coordinate geometry to one Rb1+, two Ta5+, and one S+1.04- atom. In the forty-fourth S+1.04- site, S+1.04- is bonded in a 4-coordinate geometry to two Rb1+ and two S+1.04- atoms. In the forty-fifth S+1.04- site, S+1.04- is bonded in a 1-coordinate geometry to two Rb1+, one Ta5+, and one S+1.04- atom. In the forty-sixth S+1.04- site, S+1.04- is bonded in a 1-coordinate geometry to three Rb1+, one Ta5+, and one S+1.04- atom. In the forty-seventh S+1.04- site, S+1.04- is bonded in a 1-coordinate geometry to three Rb1+ and one Ta5+ atom. In the forty-eighth S+1.04- site, S+1.04- is bonded in a distorted single-bond geometry to three Rb1+ and one Ta5+ atom. In the forty-ninth S+1.04- site, S+1.04- is bonded in a 1-coordinate geometry to two Rb1+, one Ta5+, and one S+1.04- atom. In the fiftieth S+1.04- site, S+1.04- is bonded in a distorted single-bond geometry to three Rb1+ and one Ta5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3Ta4F15 by Materials Project

K3Ta4F15 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are six inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of K–F bond distances ranging from 2.68–3.15 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of K–F bond distances ranging from 2.74–3.14 Å. In the third K1+ site, K1+ is bonded in a 3-coordinate geometry to three F1- atoms. There are one shorter (2.59 Å) and two longer (2.77 Å) K–F bond lengths. In the fourth K1+ site, K1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of K–F bond distances ranging from 2.67–3.21 Å. In the fifth K1+ site, K1+ is bonded in a distorted trigonal non-coplanar geometry to three F1- atoms. There are two shorter (2.50 Å) and one longer (2.66 Å) K–F bond lengths. In the sixth K1+ site, K1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of K–F bond distances ranging from 2.57–3.22 Å. There are eight inequivalent Ta3+ sites. In the first Ta3+ site, Ta3+ is bonded to six F1- atoms to form corner-sharing TaF6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Ta–F bond distances ranging from 1.96–2.07 Å. In the second Ta3+ site, Ta3+ is bonded to six F1- atoms to form corner-sharing TaF6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 17°. There are a spread of Ta–F bond distances ranging from 2.05–2.18 Å. In the third Ta3+ site, Ta3+ is bonded to six F1- atoms to form TaF6 pentagonal pyramids that share corners with two equivalent TaF6 pentagonal pyramids, a cornercorner with one TaF5 square pyramid, and a cornercorner with one TaF5 trigonal bipyramid. There are a spread of Ta–F bond distances ranging from 2.04–2.23 Å. In the fourth Ta3+ site, Ta3+ is bonded to five F1- atoms to form distorted TaF5 trigonal bipyramids that share a cornercorner with one TaF6 pentagonal pyramid, a cornercorner with one TaF5 square pyramid, and corners with two equivalent TaF5 trigonal bipyramids. There are a spread of Ta–F bond distances ranging from 2.01–2.21 Å. In the fifth Ta3+ site, Ta3+ is bonded to six F1- atoms to form corner-sharing TaF6 pentagonal pyramids. There are a spread of Ta–F bond distances ranging from 2.02–2.10 Å. In the sixth Ta3+ site, Ta3+ is bonded to five F1- atoms to form distorted TaF5 square pyramids that share a cornercorner with one TaF6 pentagonal pyramid, corners with two equivalent TaF5 square pyramids, and a cornercorner with one TaF5 trigonal bipyramid. There are a spread of Ta–F bond distances ranging from 2.06–2.19 Å. In the seventh Ta3+ site, Ta3+ is bonded to six F1- atoms to form corner-sharing TaF6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Ta–F bond distances ranging from 1.92–2.08 Å. In the eighth Ta3+ site, Ta3+ is bonded to six F1- atoms to form corner-sharing TaF6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 12°. There are a spread of Ta–F bond distances ranging from 2.03–2.18 Å. There are thirty inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted linear geometry to two Ta3+ atoms. In the second F1- site, F1- is bonded to three K1+ and one Ta3+ atom to form distorted corner-sharing FK3Ta tetrahedra. In the third F1- site, F1- is bonded in a linear geometry to two equivalent Ta3+ atoms. In the fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Ta3+ atoms. In the fifth F1- site, F1- is bonded in an L-shaped geometry to two Ta3+ atoms. In the sixth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one K1+ and two equivalent Ta3+ atoms. In the seventh F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one K1+ and two equivalent Ta3+ atoms. In the eighth F1- site, F1- is bonded in a linear geometry to two equivalent Ta3+ atoms. In the ninth F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent K1+ and one Ta3+ atom. In the tenth F1- site, F1- is bonded in a distorted L-shaped geometry to two equivalent K1+ and two Ta3+ atoms. In the eleventh F1- site, F1- is bonded in a water-like geometry to two Ta3+ atoms. In the twelfth F1- site, F1- is bonded to three K1+ and one Ta3+ atom to form distorted corner-sharing FK3Ta tetrahedra. In the thirteenth F1- site, F1- is bonded in a 3-coordinate geometry to two K1+ and one Ta3+ atom. In the fourteenth F1- site, F1- is bonded in a linear geometry to one K1+ and two equivalent Ta3+ atoms. In the fifteenth F1- site, F1- is bonded in a distorted linear geometry to one K1+ and two equivalent Ta3+ atoms. In the sixteenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Ta3+ atoms. In the seventeenth F1- site, F1- is bonded in a distorted water-like geometry to two equivalent K1+ and two Ta3+ atoms. In the eighteenth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent K1+ and one Ta3+ atom. In the nineteenth F1- site, F1- is bonded in a 1-coordinate geometry to three K1+ and one Ta3+ atom. In the twentieth F1- site, F1- is bonded in a 4-coordinate geometry to three K1+ and one Ta3+ atom. In the twenty-first F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent K1+ and one Ta3+ atom. In the twenty-second F1- site, F1- is bonded in a single-bond geometry to one Ta3+ atom. In the twenty-third F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent K1+ and one Ta3+ atom. In the twenty-fourth F1- site, F1- is bonded in a 1-coordinate geometry to three K1+ and one Ta3+ atom. In the twenty-fifth F1- site, F1- is bonded in a 1-coordinate geometry to three K1+ and one Ta3+ atom. In the twenty-sixth F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent K1+ and two Ta3+ atoms. In the twenty-seventh F1- site, F1- is bonded in a distorted linear geometry to two Ta3+ atoms. In the twenty-eighth F1- site, F1- is bonded in a 3-coordinate geometry to two K1+ and one Ta3+ atom. In the twenty-ninth F1- site, F1- is bonded in a distorted L-shaped geometry to two equivalent K1+ and two Ta3+ atoms. In the thirtieth F1- site, F1- is bonded in a single-bond geometry to one Ta3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3Ta2S11 by Materials Project

K3Ta2S11 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight S+1.18- atoms. There are a spread of K–S bond distances ranging from 3.28–3.78 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine S+1.18- atoms. There are a spread of K–S bond distances ranging from 3.32–3.63 Å. In the third K1+ site, K1+ is bonded in a 8-coordinate geometry to ten S+1.18- atoms. There are a spread of K–S bond distances ranging from 3.28–3.84 Å. In the fourth K1+ site, K1+ is bonded in a 8-coordinate geometry to eight S+1.18- atoms. There are a spread of K–S bond distances ranging from 3.28–3.71 Å. In the fifth K1+ site, K1+ is bonded in a 8-coordinate geometry to eight S+1.18- atoms. There are a spread of K–S bond distances ranging from 3.27–3.74 Å. In the sixth K1+ site, K1+ is bonded in a 9-coordinate geometry to nine S+1.18- atoms. There are a spread of K–S bond distances ranging from 3.30–3.61 Å. In the seventh K1+ site, K1+ is bonded in a 8-coordinate geometry to eight S+1.18- atoms. There are a spread of K–S bond distances ranging from 3.28–3.72 Å. In the eighth K1+ site, K1+ is bonded in a 9-coordinate geometry to nine S+1.18- atoms. There are a spread of K–S bond distances ranging from 3.31–3.62 Å. In the ninth K1+ site, K1+ is bonded in a 8-coordinate geometry to ten S+1.18- atoms. There are a spread of K–S bond distances ranging from 3.29–3.82 Å. In the tenth K1+ site, K1+ is bonded in a 8-coordinate geometry to ten S+1.18- atoms. There are a spread of K–S bond distances ranging from 3.28–3.84 Å. In the eleventh K1+ site, K1+ is bonded in a 9-coordinate geometry to nine S+1.18- atoms. There are a spread of K–S bond distances ranging from 3.34–3.67 Å. In the twelfth K1+ site, K1+ is bonded in a 8-coordinate geometry to ten S+1.18- atoms. There are a spread of K–S bond distances ranging from 3.29–3.83 Å. There are eight inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded in a 7-coordinate geometry to seven S+1.18- atoms. There are a spread of Ta–S bond distances ranging from 2.26–2.90 Å. In the second Ta5+ site, Ta5+ is bonded in a 7-coordinate geometry to seven S+1.18- atoms. There are a spread of Ta–S bond distances ranging from 2.24–2.93 Å. In the third Ta5+ site, Ta5+ is bonded in a 7-coordinate geometry to seven S+1.18- atoms. There are a spread of Ta–S bond distances ranging from 2.24–2.94 Å. In the fourth Ta5+ site, Ta5+ is bonded in a 7-coordinate geometry to seven S+1.18- atoms. There are a spread of Ta–S bond distances ranging from 2.26–2.89 Å. In the fifth Ta5+ site, Ta5+ is bonded in a 7-coordinate geometry to seven S+1.18- atoms. There are a spread of Ta–S bond distances ranging from 2.24–2.94 Å. In the sixth Ta5+ site, Ta5+ is bonded in a 7-coordinate geometry to seven S+1.18- atoms. There are a spread of Ta–S bond distances ranging from 2.26–2.90 Å. In the seventh Ta5+ site, Ta5+ is bonded in a 7-coordinate geometry to seven S+1.18- atoms. There are a spread of Ta–S bond distances ranging from 2.26–2.91 Å. In the eighth Ta5+ site, Ta5+ is bonded in a 7-coordinate geometry to seven S+1.18- atoms. There are a spread of Ta–S bond distances ranging from 2.24–2.93 Å. There are forty-four inequivalent S+1.18- sites. In the first S+1.18- site, S+1.18- is bonded in a distorted single-bond geometry to four K1+ and one Ta5+ atom. In the second S+1.18- site, S+1.18- is bonded in a 1-coordinate geometry to three K1+, one Ta5+, and one S+1.18- atom. The S–S bond length is 2.10 Å. In the third S+1.18- site, S+1.18- is bonded in a 1-coordinate geometry to three K1+ and one Ta5+ atom. In the fourth S+1.18- site, S+1.18- is bonded in a 4-coordinate geometry to three K1+ and one Ta5+ atom. In the fifth S+1.18- site, S+1.18- is bonded in a 1-coordinate geometry to two K1+, one Ta5+, and one S+1.18- atom. The S–S bond length is 2.09 Å. In the sixth S+1.18- site, S+1.18- is bonded in a 1-coordinate geometry to two K1+, one Ta5+, and one S+1.18- atom. The S–S bond length is 2.09 Å. In the seventh S+1.18- site, S+1.18- is bonded in a 4-coordinate geometry to three K1+ and one Ta5+ atom. In the eighth S+1.18- site, S+1.18- is bonded in a 2-coordinate geometry to two K1+, two Ta5+, and one S+1.18- atom. The S–S bond length is 2.09 Å. In the ninth S+1.18- site, S+1.18- is bonded in a 1-coordinate geometry to two K1+, one Ta5+, and one S+1.18- atom. The S–S bond length is 2.09 Å. In the tenth S+1.18- site, S+1.18- is bonded in a 1-coordinate geometry to three K1+, one Ta5+, and one S+1.18- atom. The S–S bond length is 2.10 Å. In the eleventh S+1.18- site, S+1.18- is bonded in a 1-coordinate geometry to three K1+ and one Ta5+ atom. In the twelfth S+1.18- site, S+1.18- is bonded in a 1-coordinate geometry to two K1+, two Ta5+, and one S+1.18- atom. In the thirteenth S+1.18- site, S+1.18- is bonded in a 1-coordinate geometry to two K1+ and one Ta5+ atom. In the fourteenth S+1.18- site, S+1.18- is bonded in a 1-coordinate geometry to two K1+, two Ta5+, and one S+1.18- atom. The S–S bond length is 2.10 Å. In the fifteenth S+1.18- site, S+1.18- is bonded in a distorted single-bond geometry to four K1+ and one Ta5+ atom. In the sixteenth S+1.18- site, S+1.18- is bonded in a 4-coordinate geometry to three K1+ and one Ta5+ atom. In the seventeenth S+1.18- site, S+1.18- is bonded in a 1-coordinate geometry to two K1+, one Ta5+, and one S+1.18- atom. The S–S bond length is 2.09 Å. In the eighteenth S+1.18- site, S+1.18- is bonded in a 1-coordinate geometry to two K1+, one Ta5+, and one S+1.18- atom. In the nineteenth S+1.18- site, S+1.18- is bonded in a 2-coordinate geometry to two K1+, two Ta5+, and one S+1.18- atom. The S–S bond length is 2.09 Å. In the twentieth S+1.18- site, S+1.18- is bonded in a distorted single-bond geometry to four K1+ and one Ta5+ atom. In the twenty-first S+1.18- site, S+1.18- is bonded in a 1-coordinate geometry to two K1+, one Ta5+, and one S+1.18- atom. In the twenty-second S+1.18- site, S+1.18- is bonded in a 1-coordinate geometry to two K1+ and one Ta5+ atom. In the twenty-third S+1.18- site, S+1.18- is bonded in a 1-coordinate geometry to two K1+, two Ta5+, and one S+1.18- atom. The S–S bond length is 2.10 Å. In the twenty-fourth S+1.18- site, S+1.18- is bonded in a 1-coordinate geometry to two K1+, one Ta5+, and one S+1.18- atom. The S–S bond length is 2.09 Å. In the twenty-fifth S+1.18- site, S+1.18- is bonded in a 2-coordinate geometry to two K1+, two Ta5+, and one S+1.18- atom. The S–S bond length is 2.09 Å. In the twenty-sixth S+1.18- site, S+1.18- is bonded in a 1-coordinate geometry to two K1+ and two Ta5+ atoms. In the twenty-seventh S+1.18- site, S+1.18- is bonded in a 1-coordinate geometry to two K1+ and two Ta5+ atoms. In the twenty-eighth S+1.18- site, S+1.18- is bonded in a 1-coordinate geometry to three K1+, one Ta5+, and one S+1.18- atom. In the twenty-ninth S+1.18- site, S+1.18- is bonded in a 1-coordinate geometry to two K1+, two Ta5+, and one S+1.18- atom. The S–S bond length is 2.10 Å. In the thirtieth S+1.18- site, S+1.18- is bonded in a 4-coordinate geometry to two K1+, one Ta5+, and one S+1.18- atom. In the thirty-first S+1.18- site, S+1.18- is bonded in a 1-coordinate geometry to two K1+, two Ta5+, and one S+1.18- atom. In the thirty-second S+1.18- site, S+1.18- is bonded in a 1-coordinate geometry to two K1+, one Ta5+, and one S+1.18- atom. In the thirty-third S+1.18- site, S+1.18- is bonded in a distorted single-bond geometry to four K1+ and one Ta5+ atom. In the thirty-fourth S+1.18- site, S+1.18- is bonded in a 1-coordinate geometry to two K1+, one Ta5+, and one S+1.18- atom. In the thirty-fifth S+1.18- site, S+1.18- is bonded in a 4-coordinate geometry to three K1+ and one Ta5+ atom. In the thirty-sixth S+1.18- site, S+1.18- is bonded in a 1-coordinate geometry to three K1+, one Ta5+, and one S+1.18- atom. In the thirty-seventh S+1.18- site, S+1.18- is bonded in a 2-coordinate geometry to two K1+, two Ta5+, and one S+1.18- atom. In the thirty-eighth S+1.18- site, S+1.18- is bonded in a 1-coordinate geometry to two K1+ and one Ta5+ atom. In the thirty-ninth S+1.18- site, S+1.18- is bonded in a 1-coordinate geometry to two K1+, two Ta5+, and one S+1.18- atom. The S–S bond length is 2.10 Å. In the fortieth S+1.18- site, S+1.18- is bonded in a 1-coordinate geometry to two K1+, one Ta5+, and one S+1.18- atom. In the forty-first S+1.18- site, S+1.18- is bonded in a 1-coordinate geometry to two K1+ and one Ta5+ atom. In the forty-second S+1.18- site, S+1.18- is bonded in a 1-coordinate geometry to three K1+, one Ta5+, and one S+1.18- atom. In the forty-third S+1.18- site, S+1.18- is bonded in a 1-coordinate geometry to two K1+, one Ta5+, and one S+1.18- atom. In the forty-fourth S+1.18- site, S+1.18- is bonded in a 1-coordinate geometry to three K1+, one Ta5+, and one S+1.18- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrLaTa2(NO)3 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2(TaS2)3 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrTaNO2 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta5As4 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta2Se by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta3SnS6 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K5Na3Ta2Nb6O20 by Materials Project

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

36 MATERIALS SCIENCE↗