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DOE OSTI2020

Materials Data on Ta14(CuS8)3 by Materials Project

Ta14(CuS8)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are fourteen inequivalent Ta+3.21+ sites. In the first Ta+3.21+ site, Ta+3.21+ is bonded to six S2- atoms to form distorted TaS6 pentagonal pyramids that share corners with two TaS6 octahedra, a cornercorner with one CuS4 trigonal pyramid, and edges with six TaS6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 43–48°. There are a spread of Ta–S bond distances ranging from 2.45–2.51 Å. In the second Ta+3.21+ site, Ta+3.21+ is bonded to six S2- atoms to form distorted TaS6 pentagonal pyramids that share corners with three TaS6 octahedra, a cornercorner with one CuS4 trigonal pyramid, and edges with six TaS6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 47–49°. There are a spread of Ta–S bond distances ranging from 2.47–2.51 Å. In the third Ta+3.21+ site, Ta+3.21+ is bonded to six S2- atoms to form distorted TaS6 pentagonal pyramids that share corners with two TaS6 octahedra, a cornercorner with one CuS4 trigonal pyramid, and edges with six TaS6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 45–46°. There are a spread of Ta–S bond distances ranging from 2.46–2.51 Å. In the fourth Ta+3.21+ site, Ta+3.21+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing TaS6 octahedra. There are a spread of Ta–S bond distances ranging from 2.45–2.58 Å. In the fifth Ta+3.21+ site, Ta+3.21+ is bonded to six S2- atoms to form distorted TaS6 pentagonal pyramids that share a cornercorner with one TaS6 octahedra, a cornercorner with one CuS4 trigonal pyramid, edges with six TaS6 pentagonal pyramids, and a faceface with one TaS6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Ta–S bond distances ranging from 2.45–2.53 Å. In the sixth Ta+3.21+ site, Ta+3.21+ is bonded to six S2- atoms to form distorted TaS6 pentagonal pyramids that share corners with three TaS6 octahedra, edges with six TaS6 pentagonal pyramids, and a faceface with one CuS4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 40–43°. There are a spread of Ta–S bond distances ranging from 2.46–2.56 Å. In the seventh Ta+3.21+ site, Ta+3.21+ is bonded to six S2- atoms to form a mixture of distorted corner, edge, and face-sharing TaS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 52°. There are a spread of Ta–S bond distances ranging from 2.45–2.53 Å. In the eighth Ta+3.21+ site, Ta+3.21+ is bonded to six S2- atoms to form distorted TaS6 pentagonal pyramids that share a cornercorner with one TaS6 octahedra, corners with two equivalent CuS4 trigonal pyramids, edges with six TaS6 pentagonal pyramids, and a faceface with one TaS6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Ta–S bond distances ranging from 2.46–2.52 Å. In the ninth Ta+3.21+ site, Ta+3.21+ is bonded to six S2- atoms to form a mixture of distorted corner and edge-sharing TaS6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 40–43°. There are a spread of Ta–S bond distances ranging from 2.46–2.56 Å. In the tenth Ta+3.21+ site, Ta+3.21+ is bonded to six S2- atoms to form distorted TaS6 pentagonal pyramids that share a cornercorner with one TaS6 octahedra, a cornercorner with one CuS4 trigonal pyramid, edges with six TaS6 pentagonal pyramids, and a faceface with one TaS6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Ta–S bond distances ranging from 2.45–2.52 Å. In the eleventh Ta+3.21+ site, Ta+3.21+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing TaS6 octahedra. There are a spread of Ta–S bond distances ranging from 2.44–2.59 Å. In the twelfth Ta+3.21+ site, Ta+3.21+ is bonded to six S2- atoms to form a mixture of distorted corner and edge-sharing TaS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 45°. There are a spread of Ta–S bond distances ranging from 2.45–2.55 Å. In the thirteenth Ta+3.21+ site, Ta+3.21+ is bonded to six S2- atoms to form distorted TaS6 pentagonal pyramids that share corners with three TaS6 octahedra, a cornercorner with one CuS4 trigonal pyramid, and edges with six TaS6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 47–49°. There are a spread of Ta–S bond distances ranging from 2.47–2.52 Å. In the fourteenth Ta+3.21+ site, Ta+3.21+ is bonded to six S2- atoms to form distorted TaS6 pentagonal pyramids that share corners with two TaS6 octahedra, a cornercorner with one CuS4 trigonal pyramid, and edges with six TaS6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 42–48°. There are a spread of Ta–S bond distances ranging from 2.46–2.51 Å. There are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form distorted CuS4 trigonal pyramids that share corners with nine TaS6 pentagonal pyramids and a faceface with one TaS6 pentagonal pyramid. There are a spread of Cu–S bond distances ranging from 2.23–2.34 Å. In the second Cu1+ site, Cu1+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of Cu–S bond distances ranging from 2.22–2.34 Å. In the third Cu1+ site, Cu1+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are a spread of Cu–S bond distances ranging from 2.22–2.33 Å. There are twenty-four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three Ta+3.21+ and two Cu1+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three Ta+3.21+ atoms. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ta+3.21+ and one Cu1+ atom. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ta+3.21+ and one Cu1+ atom. In the fifth S2- site, S2- is bonded to four Ta+3.21+ atoms to form a mixture of distorted corner and edge-sharing STa4 trigonal pyramids. In the sixth S2- site, S2- is bonded to four Ta+3.21+ atoms to form a mixture of distorted corner and edge-sharing STa4 trigonal pyramids. In the seventh S2- site, S2- is bonded to four Ta+3.21+ atoms to form distorted corner-sharing STa4 trigonal pyramids. In the eighth S2- site, S2- is bonded in a 3-coordinate geometry to three Ta+3.21+ atoms. In the ninth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Ta+3.21+ and one Cu1+ atom. In the tenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ta+3.21+ and one Cu1+ atom. In the eleventh S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Ta+3.21+ atoms. In the twelfth S2- site, S2- is bonded in a distorted pentagonal planar geometry to five Ta+3.21+ atoms. In the thirteenth S2- site, S2- is bonded in a distorted pentagonal planar geometry to five Ta+3.21+ atoms. In the fourteenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Ta+3.21+ atoms. In the fifteenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ta+3.21+ and one Cu1+ atom. In the sixteenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Ta+3.21+ and one Cu1+ atom. In the seventeenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ta+3.21+ and one Cu1+ atom. In the eighteenth S2- site, S2- is bonded to four Ta+3.21+ atoms to form distorted corner-sharing STa4 trigonal pyramids. In the nineteenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Ta+3.21+ atoms. In the twentieth S2- site, S2- is bonded to four Ta+3.21+ atoms to form distorted corner-sharing STa4 trigonal pyramids. In the twenty-first S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Ta+3.21+ and one Cu1+ atom. In the twenty-second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ta+3.21+ and one Cu1+ atom. In the twenty-third S2- site, S2- is bonded in a 3-coordinate geometry to three Ta+3.21+ atoms. In the twenty-fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ta+3.21+ and one Cu1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr24Ta8O43 by Materials Project

Sr24Ta8O43 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–2.87 Å. In the second Sr2+ site, Sr2+ is bonded to five O2- atoms to form SrO5 square pyramids that share corners with three equivalent TaO6 octahedra and corners with two equivalent TaO5 square pyramids. The corner-sharing octahedra tilt angles range from 26–37°. There are a spread of Sr–O bond distances ranging from 2.33–2.59 Å. In the third Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–2.63 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.54–2.91 Å. In the fifth Sr2+ site, Sr2+ is bonded to five O2- atoms to form distorted SrO5 square pyramids that share corners with three equivalent TaO6 octahedra and corners with two equivalent TaO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 19–33°. There are a spread of Sr–O bond distances ranging from 2.36–2.73 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sr–O bond distances ranging from 2.45–2.96 Å. In the seventh Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.39–3.03 Å. In the eighth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–3.03 Å. In the ninth Sr2+ site, Sr2+ is bonded to five O2- atoms to form distorted SrO5 square pyramids that share corners with five TaO5 trigonal bipyramids. There are a spread of Sr–O bond distances ranging from 2.45–2.75 Å. In the tenth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–3.17 Å. In the eleventh Sr2+ site, Sr2+ is bonded to six O2- atoms to form distorted SrO6 pentagonal pyramids that share corners with three equivalent TaO6 octahedra and corners with three equivalent TaO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 15–19°. There are a spread of Sr–O bond distances ranging from 2.38–2.81 Å. In the twelfth Sr2+ site, Sr2+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.42–3.14 Å. In the thirteenth Sr2+ site, Sr2+ is bonded to six O2- atoms to form distorted SrO6 pentagonal pyramids that share corners with three equivalent TaO6 octahedra, a cornercorner with one SrO6 pentagonal pyramid, and corners with three equivalent TaO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 8–17°. There are a spread of Sr–O bond distances ranging from 2.36–2.71 Å. In the fourteenth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.60–2.96 Å. In the fifteenth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–2.74 Å. In the sixteenth Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.54–3.18 Å. In the seventeenth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–2.81 Å. In the eighteenth Sr2+ site, Sr2+ is bonded to six O2- atoms to form distorted SrO6 pentagonal pyramids that share corners with three equivalent TaO6 octahedra, a cornercorner with one SrO6 pentagonal pyramid, and corners with three equivalent TaO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 8–12°. There are a spread of Sr–O bond distances ranging from 2.39–2.75 Å. In the nineteenth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–2.85 Å. In the twentieth Sr2+ site, Sr2+ is bonded to six O2- atoms to form distorted SrO6 pentagonal pyramids that share corners with three equivalent TaO6 octahedra, a cornercorner with one SrO7 pentagonal bipyramid, a cornercorner with one SrO6 pentagonal pyramid, corners with three equivalent TaO5 trigonal bipyramids, an edgeedge with one SrO7 pentagonal bipyramid, and a faceface with one SrO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 4–11°. There are a spread of Sr–O bond distances ranging from 2.34–2.74 Å. In the twenty-first Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–2.96 Å. In the twenty-second Sr2+ site, Sr2+ is bonded to seven O2- atoms to form distorted SrO7 pentagonal bipyramids that share a cornercorner with one SrO6 pentagonal pyramid, edges with two SrO6 pentagonal pyramids, edges with two equivalent TaO5 trigonal bipyramids, a faceface with one TaO6 octahedra, and a faceface with one SrO6 pentagonal pyramid. There are a spread of Sr–O bond distances ranging from 2.50–2.71 Å. In the twenty-third Sr2+ site, Sr2+ is bonded to six O2- atoms to form distorted SrO6 pentagonal pyramids that share a cornercorner with one SrO6 pentagonal pyramid, corners with three equivalent TaO5 square pyramids, corners with three equivalent TaO5 trigonal bipyramids, and an edgeedge with one SrO7 pentagonal bipyramid. There are a spread of Sr–O bond distances ranging from 2.39–2.69 Å. In the twenty-fourth Sr2+ site, Sr2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Sr–O bond distances ranging from 2.45–2.70 Å. There are eight inequivalent Ta+4.75+ sites. In the first Ta+4.75+ site, Ta+4.75+ is bonded to five O2- atoms to form TaO5 square pyramids that share corners with three equivalent SrO6 pentagonal pyramids and corners with two equivalent SrO5 square pyramids. There are a spread of Ta–O bond distances ranging from 1.91–2.08 Å. In the second Ta+4.75+ site, Ta+4.75+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six SrO5 square pyramids. There are a spread of Ta–O bond distances ranging from 1.99–2.05 Å. In the third Ta+4.75+ site, Ta+4.75+ is bonded to five O2- atoms to form TaO5 trigonal bipyramids that share corners with five SrO5 square pyramids. There are a spread of Ta–O bond distances ranging from 1.90–2.01 Å. In the fourth Ta+4.75+ site, Ta+4.75+ is bonded to five O2- atoms to form TaO5 trigonal bipyramids that share corners with three equivalent SrO6 pentagonal pyramids and corners with two equivalent SrO5 square pyramids. There are a spread of Ta–O bond distances ranging from 1.89–2.02 Å. In the fifth Ta+4.75+ site, Ta+4.75+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six SrO6 pentagonal pyramids. There are a spread of Ta–O bond distances ranging from 1.98–2.08 Å. In the sixth Ta+4.75+ site, Ta+4.75+ is bonded to five O2- atoms to form TaO5 trigonal bipyramids that share corners with six SrO6 pentagonal pyramids. There are a spread of Ta–O bond distances ranging from 1.89–2.01 Å. In the seventh Ta+4.75+ site, Ta+4.75+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six SrO6 pentagonal pyramids and a faceface with one SrO7 pentagonal bipyramid. There are a spread of Ta–O bond distances ranging from 1.95–2.08 Å. In the eighth Ta+4.75+ site, Ta+4.75+ is bonded to five O2- atoms to form TaO5 trigonal bipyramids that share corners with six SrO6 pentagonal pyramids and edges with two equivalent SrO7 pentagonal bipyramids. There are a spread of Ta–O bond distances ranging from 1.89–2.01 Å. There are forty-three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Ta+4.75+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Sr2+ and one Ta+4.75+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Ta+4.75+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Ta+4.75+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Sr2+ and one Ta+4.75+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one Ta+4.75+ atom. In the seventh O2- site, O2- is bonded in a distorted see-saw-like geometry to three Sr2+ and one Ta+4.75+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Sr2+ and one Ta+4.75+ atom. In the ninth O2- site, O2- is bonded in a distorted tetrahedral geometry to three Sr2+ and one Ta+4.75+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Ta+4.75+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Ta+4.75+ atom. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Sr2+ and one Ta+4.75+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Ta+4.75+ atom. In the fourteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to three Sr2+ and one Ta+4.75+ atom. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Ta+4.75+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one Ta+4.75+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to four Sr2+ and one Ta+4.75+ atom. In the eighteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to three Sr2+ and one Ta+4.75+ atom. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+ and one Ta+4.75+ atom. In the twentieth O2- site, O2- is bonded in a 6-coordinate geometry to five Sr2+ and one Ta+4.75+ atom. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+ and one Ta+4.75+ atom. In the twenty-second O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one Ta+4.75+ atom. In the twenty-third O2- site, O2- is bonded in a distorted see-saw-like geometry to three Sr2+ and one Ta+4.75+ atom. In the twenty-fourth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Ta+4.75+ atom. In the twenty-fifth O2- site, O2- is bonded to four Sr2+ and one Ta+4.75+ atom to form a mixture of distorted face, edge, and corner-sharing OSr4Ta square pyramids. In the twenty-sixth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Ta+4.75+ atom. In the twenty-seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Ta+4.75+ atom. In the twenty-eighth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Ta+4.75+ atom. In the twenty-ninth O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+ and one Ta+4.75+ atom. In the thirtieth O2- site, O2- is bonded in a distorted see-saw-like geometry to three Sr2+ and one Ta+4.75+ atom. In the thirty-first O2- site, O2- is bonded to four Sr2+ and one Ta+4.75+ atom to form a mixture of distorted edge and corner-sharing OSr4Ta square pyramids. In the thirty-second O2- site, O2- is bonded to four Sr2+ and one Ta+4.75+ atom to form a mixture of distorted face, edge, and corner-sharing OSr4Ta square pyramids. In the thirty-third O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Ta+4.75+ atom. In the thirty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to five Sr2+ and one Ta+4.75+ atom. In the thirty-fifth O2- site, O2- is bonded in a distorted see-saw-like geometry to three Sr2+ and one Ta+4.75+ atom. In the thirty-sixth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Ta+4.75

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta22O21 by Materials Project

Ta9O8Ta3O2(TaO)8Ta2O3 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one Ta2O3 ribbon oriented in the (0, 1, 0) direction; eight TaO ribbons oriented in the (0, 1, 0) direction; one Ta3O2 sheet oriented in the (0, 0, 1) direction; and one Ta9O8 sheet oriented in the (0, 0, 1) direction. In the Ta2O3 ribbon, there are two inequivalent Ta sites. In the first Ta site, Ta is bonded in a T-shaped geometry to three O atoms. There is one shorter (1.90 Å) and two longer (1.94 Å) Ta–O bond length. In the second Ta site, Ta is bonded in a T-shaped geometry to three O atoms. There are a spread of Ta–O bond distances ranging from 1.91–1.95 Å. There are three inequivalent O sites. In the first O site, O is bonded in a linear geometry to two equivalent Ta atoms. In the second O site, O is bonded in a linear geometry to two equivalent Ta atoms. In the third O site, O is bonded in a linear geometry to two Ta atoms. In each TaO ribbon, Ta is bonded in a linear geometry to two equivalent O atoms. Both Ta–O bond lengths are 1.93 Å. O is bonded in a linear geometry to two equivalent Ta atoms. In the Ta3O2 sheet, there are three inequivalent Ta sites. In the first Ta site, Ta is bonded in a single-bond geometry to one O atom. The Ta–O bond length is 1.95 Å. In the second Ta site, Ta is bonded in a 3-coordinate geometry to three O atoms. There are one shorter (1.87 Å) and two longer (2.25 Å) Ta–O bond lengths. In the third Ta site, Ta is bonded in a bent 150 degrees geometry to two equivalent O atoms. There is one shorter (1.94 Å) and one longer (1.99 Å) Ta–O bond length. There are two inequivalent O sites. In the first O site, O is bonded in a linear geometry to two Ta atoms. In the second O site, O is bonded in a rectangular see-saw-like geometry to four Ta atoms. In the Ta9O8 sheet, there are nine inequivalent Ta sites. In the first Ta site, Ta is bonded in a distorted T-shaped geometry to three O atoms. There are a spread of Ta–O bond distances ranging from 2.08–2.14 Å. In the second Ta site, Ta is bonded in a single-bond geometry to one O atom. The Ta–O bond length is 1.99 Å. In the third Ta site, Ta is bonded in a 3-coordinate geometry to three O atoms. There are a spread of Ta–O bond distances ranging from 2.04–2.34 Å. In the fourth Ta site, Ta is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Ta–O bond distances ranging from 2.07–2.40 Å. In the fifth Ta site, Ta is bonded in a distorted rectangular see-saw-like geometry to four O atoms. There are a spread of Ta–O bond distances ranging from 2.06–2.28 Å. In the sixth Ta site, Ta is bonded in a 4-coordinate geometry to four equivalent O atoms. There are a spread of Ta–O bond distances ranging from 2.24–2.69 Å. In the seventh Ta site, Ta is bonded in a 6-coordinate geometry to eight O atoms. There are a spread of Ta–O bond distances ranging from 2.09–2.79 Å. In the eighth Ta site, Ta is bonded in a bent 150 degrees geometry to two equivalent O atoms. There are one shorter (1.96 Å) and one longer (2.05 Å) Ta–O bond lengths. In the ninth Ta site, Ta is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Ta–O bond distances ranging from 2.11–2.23 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted rectangular see-saw-like geometry to four Ta atoms. In the second O site, O is bonded in a 2-coordinate geometry to three Ta atoms. In the third O site, O is bonded in a rectangular see-saw-like geometry to four Ta atoms. In the fourth O site, O is bonded in a rectangular see-saw-like geometry to four Ta atoms. In the fifth O site, O is bonded in a rectangular see-saw-like geometry to four Ta atoms. In the sixth O site, O is bonded in a distorted T-shaped geometry to three Ta atoms. In the seventh O site, O is bonded in a 4-coordinate geometry to six Ta atoms. In the eighth O site, O is bonded in a 6-coordinate geometry to six Ta atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaVCo by Materials Project

TaVCo is Frank-Kasper $\mu$ Phase-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are eight inequivalent Ta sites. In the first Ta site, Ta is bonded in a 12-coordinate geometry to four Ta, five V, and seven Co atoms. There are a spread of Ta–Ta bond distances ranging from 2.94–3.01 Å. There are a spread of Ta–V bond distances ranging from 2.88–2.93 Å. There are three shorter (2.78 Å) and four longer (2.89 Å) Ta–Co bond lengths. In the second Ta site, Ta is bonded in a 12-coordinate geometry to four Ta, seven V, and five Co atoms. There are two shorter (3.01 Å) and one longer (3.12 Å) Ta–Ta bond lengths. There are a spread of Ta–V bond distances ranging from 2.86–2.93 Å. There are a spread of Ta–Co bond distances ranging from 2.83–2.87 Å. In the third Ta site, Ta is bonded in a 12-coordinate geometry to four Ta, seven V, and five Co atoms. There are one shorter (2.94 Å) and two longer (3.01 Å) Ta–Ta bond lengths. There are a spread of Ta–V bond distances ranging from 2.86–2.93 Å. There are a spread of Ta–Co bond distances ranging from 2.83–2.87 Å. In the fourth Ta site, Ta is bonded in a 12-coordinate geometry to four Ta, five V, and seven Co atoms. Both Ta–Ta bond lengths are 3.01 Å. There are a spread of Ta–V bond distances ranging from 2.88–2.93 Å. There are three shorter (2.78 Å) and four longer (2.89 Å) Ta–Co bond lengths. In the fifth Ta site, Ta is bonded in a 12-coordinate geometry to four Ta, five V, and seven Co atoms. There are one shorter (2.94 Å) and one longer (2.96 Å) Ta–Ta bond lengths. There are a spread of Ta–V bond distances ranging from 2.88–2.93 Å. There are three shorter (2.78 Å) and four longer (2.89 Å) Ta–Co bond lengths. In the sixth Ta site, Ta is bonded in a 12-coordinate geometry to four Ta, seven V, and five Co atoms. The Ta–Ta bond length is 3.12 Å. There are a spread of Ta–V bond distances ranging from 2.86–2.93 Å. There are a spread of Ta–Co bond distances ranging from 2.83–2.87 Å. In the seventh Ta site, Ta is bonded in a 12-coordinate geometry to four Ta, seven V, and five Co atoms. The Ta–Ta bond length is 2.94 Å. There are a spread of Ta–V bond distances ranging from 2.86–2.93 Å. There are a spread of Ta–Co bond distances ranging from 2.83–2.87 Å. In the eighth Ta site, Ta is bonded in a 12-coordinate geometry to four Ta, five V, and seven Co atoms. There are a spread of Ta–V bond distances ranging from 2.88–2.93 Å. There are three shorter (2.78 Å) and four longer (2.89 Å) Ta–Co bond lengths. There are three inequivalent V sites. In the first V site, V is bonded to six Ta and six Co atoms to form distorted VTa6Co6 cuboctahedra that share corners with four equivalent CoTa6V4Co2 cuboctahedra, corners with fourteen VTa6Co6 cuboctahedra, edges with six VTa6Co6 cuboctahedra, faces with four equivalent VTa6V4Co2 cuboctahedra, and faces with fourteen CoTa6V4Co2 cuboctahedra. There are a spread of V–Co bond distances ranging from 2.36–2.47 Å. In the second V site, V is bonded to six Ta, four V, and two equivalent Co atoms to form distorted VTa6V4Co2 cuboctahedra that share corners with eight VTa6Co6 cuboctahedra, corners with ten CoTa6V4Co2 cuboctahedra, edges with two equivalent VTa6V4Co2 cuboctahedra, edges with four equivalent CoTa6V2Co4 cuboctahedra, faces with eight CoTa6V4Co2 cuboctahedra, and faces with ten VTa6Co6 cuboctahedra. There are a spread of V–V bond distances ranging from 2.35–2.51 Å. Both V–Co bond lengths are 2.54 Å. In the third V site, V is bonded to six Ta, four equivalent V, and two equivalent Co atoms to form distorted VTa6V4Co2 cuboctahedra that share corners with six VTa6Co6 cuboctahedra, corners with twelve CoTa6V4Co2 cuboctahedra, edges with six VTa6Co6 cuboctahedra, faces with eight equivalent VTa6V4Co2 cuboctahedra, and faces with ten CoTa6V4Co2 cuboctahedra. Both V–Co bond lengths are 2.52 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded to six Ta, four V, and two equivalent Co atoms to form CoTa6V4Co2 cuboctahedra that share corners with four equivalent CoTa6V2Co4 cuboctahedra, corners with eight VTa6Co6 cuboctahedra, edges with six equivalent CoTa6V4Co2 cuboctahedra, faces with eight CoTa6V4Co2 cuboctahedra, and faces with twelve VTa6Co6 cuboctahedra. Both Co–Co bond lengths are 2.44 Å. In the second Co site, Co is bonded to six Ta, two equivalent V, and four Co atoms to form distorted CoTa6V2Co4 cuboctahedra that share corners with eight CoTa6V4Co2 cuboctahedra, corners with ten VTa6V4Co2 cuboctahedra, edges with two equivalent CoTa6V2Co4 cuboctahedra, edges with four equivalent VTa6V4Co2 cuboctahedra, faces with eight VTa6Co6 cuboctahedra, and faces with ten CoTa6V4Co2 cuboctahedra. There are one shorter (2.45 Å) and one longer (2.51 Å) Co–Co bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta11Al4 by Materials Project

Ta11Al4 is beta Uranium-derived structured and crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are nine inequivalent Ta sites. In the first Ta site, Ta is bonded in a 6-coordinate geometry to ten Ta and four Al atoms. There are a spread of Ta–Ta bond distances ranging from 2.61–3.30 Å. There are a spread of Ta–Al bond distances ranging from 2.89–2.93 Å. In the second Ta site, Ta is bonded in a 6-coordinate geometry to ten Ta and four Al atoms. There are a spread of Ta–Ta bond distances ranging from 2.57–3.37 Å. There are a spread of Ta–Al bond distances ranging from 2.89–2.94 Å. In the third Ta site, Ta is bonded in a 9-coordinate geometry to nine Ta and six Al atoms. There are two shorter (2.78 Å) and one longer (2.92 Å) Ta–Ta bond lengths. There are a spread of Ta–Al bond distances ranging from 2.99–3.09 Å. In the fourth Ta site, Ta is bonded in a 7-coordinate geometry to eleven Ta and four Al atoms. There are a spread of Ta–Ta bond distances ranging from 2.77–3.06 Å. There are two shorter (2.99 Å) and two longer (3.10 Å) Ta–Al bond lengths. In the fifth Ta site, Ta is bonded in a 6-coordinate geometry to twelve Ta and two equivalent Al atoms. There are a spread of Ta–Ta bond distances ranging from 2.73–3.24 Å. Both Ta–Al bond lengths are 2.85 Å. In the sixth Ta site, Ta is bonded in a 6-coordinate geometry to six Ta and four Al atoms. The Ta–Ta bond length is 2.64 Å. There are a spread of Ta–Al bond distances ranging from 2.80–2.85 Å. In the seventh Ta site, Ta is bonded in a 6-coordinate geometry to six Ta and four Al atoms. The Ta–Ta bond length is 2.68 Å. There are a spread of Ta–Al bond distances ranging from 2.80–2.84 Å. In the eighth Ta site, Ta is bonded in a 6-coordinate geometry to twelve Ta and two equivalent Al atoms. There are one shorter (2.69 Å) and two longer (2.86 Å) Ta–Ta bond lengths. There are one shorter (2.84 Å) and one longer (2.86 Å) Ta–Al bond lengths. In the ninth Ta site, Ta is bonded to ten Ta and two Al atoms to form distorted TaTa10Al2 cuboctahedra that share a cornercorner with one TaTa10Al2 cuboctahedra, corners with ten AlTa10Al2 cuboctahedra, edges with three equivalent TaTa10Al2 cuboctahedra, and faces with seven AlTa11Al cuboctahedra. There are one shorter (2.67 Å) and one longer (2.76 Å) Ta–Al bond lengths. There are five inequivalent Al sites. In the first Al site, Al is bonded to ten Ta and two Al atoms to form AlTa10Al2 cuboctahedra that share corners with four equivalent TaTa10Al2 cuboctahedra, corners with seven AlTa10Al2 cuboctahedra, edges with three equivalent AlTa10Al2 cuboctahedra, and faces with seven AlTa11Al cuboctahedra. There are one shorter (2.71 Å) and one longer (2.79 Å) Al–Al bond lengths. In the second Al site, Al is bonded to eleven Ta and one Al atom to form AlTa11Al cuboctahedra that share corners with two equivalent TaTa10Al2 cuboctahedra, corners with nine AlTa11Al cuboctahedra, edges with three equivalent AlTa11Al cuboctahedra, faces with two equivalent TaTa10Al2 cuboctahedra, and faces with five AlTa10Al2 cuboctahedra. The Al–Al bond length is 2.75 Å. In the third Al site, Al is bonded to ten Ta and two Al atoms to form AlTa10Al2 cuboctahedra that share corners with eleven AlTa10Al2 cuboctahedra, edges with three equivalent AlTa10Al2 cuboctahedra, faces with three AlTa10Al2 cuboctahedra, and faces with four equivalent TaTa10Al2 cuboctahedra. The Al–Al bond length is 2.71 Å. In the fourth Al site, Al is bonded to ten Ta and two equivalent Al atoms to form AlTa10Al2 cuboctahedra that share corners with four equivalent TaTa10Al2 cuboctahedra, corners with twelve AlTa10Al2 cuboctahedra, edges with two equivalent AlTa10Al2 cuboctahedra, faces with two equivalent TaTa10Al2 cuboctahedra, and faces with two equivalent AlTa11Al cuboctahedra. In the fifth Al site, Al is bonded to eight Ta and four Al atoms to form AlTa8Al4 cuboctahedra that share corners with four equivalent TaTa10Al2 cuboctahedra, corners with twelve AlTa10Al2 cuboctahedra, edges with two equivalent AlTa8Al4 cuboctahedra, and faces with four AlTa10Al2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr20Ta8O39 by Materials Project

Sr20Ta8O39 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with six equivalent SrO12 cuboctahedra, faces with three equivalent SrO12 cuboctahedra, a faceface with one SrO6 octahedra, and faces with seven TaO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.64–3.19 Å. In the second Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.54–2.82 Å. In the third Sr2+ site, Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share a cornercorner with one SrO6 octahedra, corners with three equivalent TaO6 octahedra, corners with three equivalent TaO5 trigonal bipyramids, and a faceface with one SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 13–29°. There are a spread of Sr–O bond distances ranging from 2.38–2.68 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–2.73 Å. In the fifth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with six equivalent SrO12 cuboctahedra, faces with three equivalent SrO12 cuboctahedra, a faceface with one SrO6 octahedra, and faces with seven TaO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.66–3.19 Å. In the sixth Sr2+ site, Sr2+ is bonded to six O2- atoms to form distorted SrO6 octahedra that share a cornercorner with one SrO6 octahedra, corners with three equivalent TaO6 octahedra, and corners with three equivalent TaO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 21–29°. There are a spread of Sr–O bond distances ranging from 2.40–2.65 Å. In the seventh Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.57–2.90 Å. In the eighth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.88 Å. In the ninth Sr2+ site, Sr2+ is bonded to six O2- atoms to form SrO6 pentagonal pyramids that share a cornercorner with one SrO7 hexagonal pyramid, corners with three equivalent TaO6 octahedra, a cornercorner with one SrO6 pentagonal pyramid, corners with three equivalent TaO5 trigonal bipyramids, edges with two SrO7 hexagonal pyramids, and a faceface with one SrO7 hexagonal pyramid. The corner-sharing octahedra tilt angles range from 20–28°. There are a spread of Sr–O bond distances ranging from 2.42–2.68 Å. In the tenth Sr2+ site, Sr2+ is bonded to seven O2- atoms to form distorted SrO7 hexagonal pyramids that share corners with three equivalent SrO7 hexagonal pyramids, a cornercorner with one SrO6 pentagonal pyramid, edges with two SrO6 pentagonal pyramids, edges with two equivalent TaO5 trigonal bipyramids, a faceface with one TaO6 octahedra, and a faceface with one SrO6 pentagonal pyramid. There are a spread of Sr–O bond distances ranging from 2.51–2.85 Å. In the eleventh Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–2.89 Å. In the twelfth Sr2+ site, Sr2+ is bonded to six O2- atoms to form SrO6 pentagonal pyramids that share a cornercorner with one SrO7 hexagonal pyramid, corners with three equivalent TaO6 octahedra, a cornercorner with one SrO6 pentagonal pyramid, corners with three equivalent TaO5 trigonal bipyramids, edges with two SrO7 hexagonal pyramids, and a faceface with one SrO7 hexagonal pyramid. The corner-sharing octahedra tilt angles range from 14–26°. There are a spread of Sr–O bond distances ranging from 2.41–2.66 Å. In the thirteenth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–2.82 Å. In the fourteenth Sr2+ site, Sr2+ is bonded to seven O2- atoms to form distorted SrO7 hexagonal pyramids that share corners with three equivalent SrO7 hexagonal pyramids, a cornercorner with one SrO6 pentagonal pyramid, edges with two SrO6 pentagonal pyramids, edges with two equivalent TaO5 trigonal bipyramids, a faceface with one TaO6 octahedra, and a faceface with one SrO6 pentagonal pyramid. There are a spread of Sr–O bond distances ranging from 2.50–2.76 Å. In the fifteenth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.89 Å. In the sixteenth Sr2+ site, Sr2+ is bonded to six O2- atoms to form distorted SrO6 octahedra that share a cornercorner with one SrO6 octahedra, corners with three equivalent TaO6 octahedra, and corners with three equivalent TaO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 14–29°. There are a spread of Sr–O bond distances ranging from 2.41–2.63 Å. In the seventeenth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.57–2.86 Å. In the eighteenth Sr2+ site, Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share a cornercorner with one SrO6 octahedra, corners with three equivalent TaO6 octahedra, corners with three equivalent TaO5 trigonal bipyramids, and a faceface with one SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 12–29°. There are a spread of Sr–O bond distances ranging from 2.38–2.68 Å. In the nineteenth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–2.86 Å. In the twentieth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–3.14 Å. There are eight inequivalent Ta+4.75+ sites. In the first Ta+4.75+ site, Ta+4.75+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with three equivalent SrO6 octahedra, corners with three equivalent TaO6 octahedra, and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 5–16°. There are a spread of Ta–O bond distances ranging from 1.99–2.09 Å. In the second Ta+4.75+ site, Ta+4.75+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–11°. There are a spread of Ta–O bond distances ranging from 2.05–2.08 Å. In the third Ta+4.75+ site, Ta+4.75+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with three equivalent SrO6 octahedra, corners with three equivalent TaO6 octahedra, and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–18°. There are a spread of Ta–O bond distances ranging from 1.99–2.09 Å. In the fourth Ta+4.75+ site, Ta+4.75+ is bonded to five O2- atoms to form TaO5 trigonal bipyramids that share corners with six SrO6 octahedra. The corner-sharing octahedra tilt angles range from 27–76°. There are a spread of Ta–O bond distances ranging from 1.90–2.01 Å. In the fifth Ta+4.75+ site, Ta+4.75+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with three equivalent SrO6 octahedra, corners with three equivalent SrO6 pentagonal pyramids, and a faceface with one SrO7 hexagonal pyramid. The corner-sharing octahedra tilt angles range from 21–24°. There are a spread of Ta–O bond distances ranging from 2.00–2.05 Å. In the sixth Ta+4.75+ site, Ta+4.75+ is bonded to five O2- atoms to form TaO5 trigonal bipyramids that share corners with six SrO6 pentagonal pyramids and edges with four SrO7 hexagonal pyramids. There are a spread of Ta–O bond distances ranging from 1.89–2.01 Å. In the seventh Ta+4.75+ site, Ta+4.75+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with three equivalent SrO6 octahedra, corners with three equivalent SrO6 pentagonal pyramids, and a faceface with one SrO7 hexagonal pyramid. The corner-sharing octahedra tilt angles range from 14–25°. There are a spread of Ta–O bond distances ranging from 1.99–2.04 Å. In the eighth Ta+4.75+ site, Ta+4.75+ is bonded to five O2- atoms to form TaO5 trigonal bipyramids that share corners with six SrO6 octahedra. The corner-sharing octahedra tilt angles range from 29–76°. There are a spread of Ta–O bond distances ranging from 1.90–2.00 Å. There are thirty-nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Ta+4.75+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Ta+4.75+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Ta+4.75+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Ta+4.75+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+ and one Ta+4.75+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Ta+4.75+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Ta+4.75+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Ta+4.75+ atoms. In the ninth O2- site, O2- is bonded in a distorted see-saw-like geometry to three Sr2+ and one Ta+4.75+ atom. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Ta+4.75+ atom. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Ta+4.75+ atom. In the twelfth O2- site, O2- is bonded in a distorted square pyramidal geometry to four Sr2+ and one Ta+4.75+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Ta+4.75+ atom. In the fourteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to three Sr2+ and one Ta+4.75+ atom. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Ta+4.75+ atom. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Ta+4.75+ atom. In the seventeenth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Ta+4.75+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one Ta+4.75+ atom. In the nineteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to three Sr2+ and one Ta+4.75+ atom. In the twentieth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Ta+4.75+ atom. In the twenty-first O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Ta+4.75+ atom. In the twenty-second O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Ta+4.75+ atom. In the twenty-third O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Ta+4.75+ atom. In the twenty-fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one Ta+4.75+ atom. In the twenty-fifth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Ta+4.75+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted see-saw-like geometry to three Sr2+ and one Ta+4.75+ atom. In the twenty-seventh O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Ta+4.75+ atom. In the twenty-eighth O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one Ta+4.75+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted square pyramidal geometry to four Sr2+ and one Ta+4.75+ atom. In the thirtieth O2- site, O2- is bonded in a distorted see-saw-like geometry to three Sr2+ and one Ta+4.75+ atom. In the thirty-first O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Ta+4.75+ atom. In the thirty-second O2- site, O2- is bonded in a 5-coordinate geometry to fo

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaVNi by Materials Project

TaVNi crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are seven inequivalent Ta sites. In the first Ta site, Ta is bonded in a 12-coordinate geometry to four Ta, five V, and seven Ni atoms. There are a spread of Ta–Ta bond distances ranging from 2.97–3.03 Å. There are a spread of Ta–V bond distances ranging from 2.86–2.92 Å. There are a spread of Ta–Ni bond distances ranging from 2.78–2.98 Å. In the second Ta site, Ta is bonded in a 12-coordinate geometry to four Ta, seven V, and five Ni atoms. The Ta–Ta bond length is 3.12 Å. There are a spread of Ta–V bond distances ranging from 2.88–2.96 Å. There are a spread of Ta–Ni bond distances ranging from 2.80–2.95 Å. In the third Ta site, Ta is bonded in a 12-coordinate geometry to four Ta, seven V, and five Ni atoms. There are two shorter (3.00 Å) and one longer (3.03 Å) Ta–Ta bond lengths. There are a spread of Ta–V bond distances ranging from 2.88–2.96 Å. There are a spread of Ta–Ni bond distances ranging from 2.80–2.95 Å. In the fourth Ta site, Ta is bonded in a 12-coordinate geometry to four Ta, five V, and seven Ni atoms. The Ta–Ta bond length is 3.03 Å. There are a spread of Ta–V bond distances ranging from 2.86–2.92 Å. There are a spread of Ta–Ni bond distances ranging from 2.78–2.98 Å. In the fifth Ta site, Ta is bonded in a 12-coordinate geometry to four Ta, seven V, and five Ni atoms. The Ta–Ta bond length is 3.12 Å. There are a spread of Ta–V bond distances ranging from 2.88–2.96 Å. There are a spread of Ta–Ni bond distances ranging from 2.80–2.95 Å. In the sixth Ta site, Ta is bonded in a 12-coordinate geometry to four Ta, seven V, and five Ni atoms. Both Ta–Ta bond lengths are 3.00 Å. There are a spread of Ta–V bond distances ranging from 2.88–2.96 Å. There are a spread of Ta–Ni bond distances ranging from 2.80–2.95 Å. In the seventh Ta site, Ta is bonded in a 12-coordinate geometry to four Ta, five V, and seven Ni atoms. The Ta–Ta bond length is 2.97 Å. There are a spread of Ta–V bond distances ranging from 2.86–2.92 Å. There are a spread of Ta–Ni bond distances ranging from 2.78–2.98 Å. There are three inequivalent V sites. In the first V site, V is bonded to six Ta and six Ni atoms to form distorted VTa6Ni6 cuboctahedra that share corners with four equivalent NiTa6V4Ni2 cuboctahedra, corners with fourteen VTa6Ni6 cuboctahedra, edges with six VTa6Ni6 cuboctahedra, faces with four equivalent VTa6V4Ni2 cuboctahedra, and faces with fourteen NiTa6V4Ni2 cuboctahedra. There are a spread of V–Ni bond distances ranging from 2.40–2.49 Å. In the second V site, V is bonded to six Ta, four V, and two equivalent Ni atoms to form distorted VTa6V4Ni2 cuboctahedra that share corners with eight VTa6Ni6 cuboctahedra, corners with ten NiTa6V4Ni2 cuboctahedra, edges with two equivalent VTa6V4Ni2 cuboctahedra, edges with four equivalent NiTa6V2Ni4 cuboctahedra, faces with eight NiTa6V4Ni2 cuboctahedra, and faces with ten VTa6Ni6 cuboctahedra. There are a spread of V–V bond distances ranging from 2.39–2.54 Å. Both V–Ni bond lengths are 2.51 Å. In the third V site, V is bonded to six Ta, four equivalent V, and two equivalent Ni atoms to form distorted VTa6V4Ni2 cuboctahedra that share corners with six VTa6Ni6 cuboctahedra, corners with twelve NiTa6V4Ni2 cuboctahedra, edges with six VTa6Ni6 cuboctahedra, faces with eight equivalent VTa6V4Ni2 cuboctahedra, and faces with ten NiTa6V4Ni2 cuboctahedra. Both V–Ni bond lengths are 2.53 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to six Ta, four V, and two equivalent Ni atoms to form distorted NiTa6V4Ni2 cuboctahedra that share corners with four equivalent NiTa6V2Ni4 cuboctahedra, corners with eight VTa6Ni6 cuboctahedra, edges with six equivalent NiTa6V4Ni2 cuboctahedra, faces with eight NiTa6V4Ni2 cuboctahedra, and faces with twelve VTa6Ni6 cuboctahedra. Both Ni–Ni bond lengths are 2.47 Å. In the second Ni site, Ni is bonded to six Ta, two equivalent V, and four Ni atoms to form distorted NiTa6V2Ni4 cuboctahedra that share corners with eight NiTa6V4Ni2 cuboctahedra, corners with ten VTa6V4Ni2 cuboctahedra, edges with two equivalent NiTa6V2Ni4 cuboctahedra, edges with four equivalent VTa6V4Ni2 cuboctahedra, faces with eight VTa6Ni6 cuboctahedra, and faces with ten NiTa6V4Ni2 cuboctahedra. There are one shorter (2.40 Å) and one longer (2.52 Å) Ni–Ni bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta20Te5S3 by Materials Project

Ta20Te5S3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are eleven inequivalent Ta sites. In the first Ta site, Ta is bonded to twelve Ta atoms to form TaTa12 cuboctahedra that share corners with two equivalent TaTa12 cuboctahedra, corners with two equivalent STa5 trigonal bipyramids, an edgeedge with one TaTa12 cuboctahedra, and a faceface with one TaTa12 cuboctahedra. There are a spread of Ta–Ta bond distances ranging from 2.73–3.16 Å. In the second Ta site, Ta is bonded in a single-bond geometry to two equivalent Ta and one S atom. The Ta–S bond length is 2.56 Å. In the third Ta site, Ta is bonded in a 1-coordinate geometry to one Te and two S atoms. The Ta–Te bond length is 2.85 Å. There are one shorter (2.51 Å) and one longer (2.75 Å) Ta–S bond lengths. In the fourth Ta site, Ta is bonded in a 1-coordinate geometry to one Ta, two Te, and one S atom. There are one shorter (2.79 Å) and one longer (2.98 Å) Ta–Te bond lengths. The Ta–S bond length is 2.55 Å. In the fifth Ta site, Ta is bonded in a distorted linear geometry to two equivalent Te atoms. Both Ta–Te bond lengths are 2.79 Å. In the sixth Ta site, Ta is bonded in a single-bond geometry to one Ta, one Te, and one S atom. The Ta–Te bond length is 3.19 Å. The Ta–S bond length is 2.47 Å. In the seventh Ta site, Ta is bonded in a 2-coordinate geometry to two equivalent Ta and two Te atoms. There are one shorter (2.79 Å) and one longer (2.91 Å) Ta–Te bond lengths. In the eighth Ta site, Ta is bonded in a 2-coordinate geometry to one Ta, one Te, and one S atom. The Ta–Te bond length is 2.84 Å. The Ta–S bond length is 2.48 Å. In the ninth Ta site, Ta is bonded in a 1-coordinate geometry to one Ta, one Te, and one S atom. The Ta–Te bond length is 2.96 Å. The Ta–S bond length is 2.49 Å. In the tenth Ta site, Ta is bonded in a single-bond geometry to three equivalent Ta and one S atom. The Ta–S bond length is 2.62 Å. In the eleventh Ta site, Ta is bonded in a 1-coordinate geometry to one Ta, two Te, and one S atom. There are one shorter (2.88 Å) and one longer (3.10 Å) Ta–Te bond lengths. The Ta–S bond length is 2.60 Å. There are three inequivalent Te sites. In the first Te site, Te is bonded in a 5-coordinate geometry to five Ta atoms. In the second Te site, Te is bonded in a 4-coordinate geometry to four Ta atoms. In the third Te site, Te is bonded in a 4-coordinate geometry to four Ta atoms. There are two inequivalent S sites. In the first S site, S is bonded in a 6-coordinate geometry to six Ta atoms. In the second S site, S is bonded to five Ta atoms to form distorted STa5 trigonal bipyramids that share corners with four equivalent TaTa12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta8Pb6O25 by Materials Project

Ta8Pb6O25 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Ta+4.75+ sites. In the first Ta+4.75+ site, Ta+4.75+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and edges with four PbO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 36–43°. There are a spread of Ta–O bond distances ranging from 1.96–2.04 Å. In the second Ta+4.75+ site, Ta+4.75+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and edges with two PbO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 37–44°. There are a spread of Ta–O bond distances ranging from 1.94–2.05 Å. In the third Ta+4.75+ site, Ta+4.75+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and edges with four PbO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 36–43°. There are a spread of Ta–O bond distances ranging from 1.96–2.04 Å. In the fourth Ta+4.75+ site, Ta+4.75+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and edges with two PbO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 34–44°. There are a spread of Ta–O bond distances ranging from 1.94–2.06 Å. In the fifth Ta+4.75+ site, Ta+4.75+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and edges with four PbO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 36–42°. There are a spread of Ta–O bond distances ranging from 1.96–2.04 Å. In the sixth Ta+4.75+ site, Ta+4.75+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and edges with four PbO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 36–42°. There are a spread of Ta–O bond distances ranging from 1.98–2.02 Å. In the seventh Ta+4.75+ site, Ta+4.75+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and edges with two PbO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 37–44°. There are a spread of Ta–O bond distances ranging from 1.96–2.04 Å. In the eighth Ta+4.75+ site, Ta+4.75+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and edges with two PbO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 34–44°. There are a spread of Ta–O bond distances ranging from 1.94–2.05 Å. There are six inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a hexagonal planar geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.65–2.89 Å. In the second Pb2+ site, Pb2+ is bonded in a hexagonal planar geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.68–2.85 Å. In the third Pb2+ site, Pb2+ is bonded to seven O2- atoms to form distorted PbO7 hexagonal pyramids that share a cornercorner with one PbO7 hexagonal pyramid, edges with three PbO7 hexagonal pyramids, and edges with six TaO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.37–2.77 Å. In the fourth Pb2+ site, Pb2+ is bonded to seven O2- atoms to form distorted PbO7 hexagonal pyramids that share a cornercorner with one PbO7 hexagonal pyramid, edges with three PbO7 hexagonal pyramids, and edges with six TaO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.36–2.74 Å. In the fifth Pb2+ site, Pb2+ is bonded to seven O2- atoms to form distorted PbO7 hexagonal pyramids that share a cornercorner with one PbO7 hexagonal pyramid, edges with three PbO7 hexagonal pyramids, and edges with six TaO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.37–2.79 Å. In the sixth Pb2+ site, Pb2+ is bonded to seven O2- atoms to form distorted PbO7 hexagonal pyramids that share a cornercorner with one PbO7 hexagonal pyramid, edges with three PbO7 hexagonal pyramids, and edges with six TaO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.37–2.78 Å. There are twenty-five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ta+4.75+ and one Pb2+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ta+4.75+ and one Pb2+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ta+4.75+ and one Pb2+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Ta+4.75+ and two Pb2+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Ta+4.75+ and two Pb2+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ta+4.75+ and two Pb2+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ta+4.75+ and two Pb2+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Ta+4.75+ and two Pb2+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Ta+4.75+ and two Pb2+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ta+4.75+ and two Pb2+ atoms. In the eleventh O2- site, O2- is bonded in a tetrahedral geometry to four Pb2+ atoms. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ta+4.75+ and two Pb2+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ta+4.75+ and one Pb2+ atom. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ta+4.75+ atoms. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ta+4.75+ and two Pb2+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ta+4.75+ and one Pb2+ atom. In the seventeenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ta+4.75+ and two Pb2+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ta+4.75+ and one Pb2+ atom. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ta+4.75+ and two Pb2+ atoms. In the twentieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ta+4.75+ and two Pb2+ atoms. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to two Ta+4.75+ and two Pb2+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ta+4.75+ and one Pb2+ atom. In the twenty-third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ta+4.75+ and one Pb2+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ta+4.75+ and one Pb2+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ta+4.75+ and one Pb2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta10SeS3 by Materials Project

Ta10SeS3 crystallizes in the tetragonal P4mm space group. The structure is two-dimensional and consists of one Ta10SeS3 sheet oriented in the (0, 0, 1) direction. there are ten inequivalent Ta sites. In the first Ta site, Ta is bonded in a 4-coordinate geometry to one Se and four equivalent S atoms. The Ta–Se bond length is 3.21 Å. All Ta–S bond lengths are 2.54 Å. In the second Ta site, Ta is bonded in a 4-coordinate geometry to four equivalent S atoms. All Ta–S bond lengths are 2.56 Å. In the third Ta site, Ta is bonded in a 4-coordinate geometry to four equivalent Se atoms. All Ta–Se bond lengths are 2.66 Å. In the fourth Ta site, Ta is bonded in a 4-coordinate geometry to four equivalent S atoms. All Ta–S bond lengths are 2.56 Å. In the fifth Ta site, Ta is bonded in a 1-coordinate geometry to four equivalent Ta and one Se atom. All Ta–Ta bond lengths are 2.86 Å. The Ta–Se bond length is 2.92 Å. In the sixth Ta site, Ta is bonded in a distorted single-bond geometry to four equivalent Ta and one S atom. All Ta–Ta bond lengths are 2.86 Å. The Ta–S bond length is 2.73 Å. In the seventh Ta site, Ta is bonded in a distorted single-bond geometry to four equivalent Ta and one S atom. All Ta–Ta bond lengths are 2.87 Å. The Ta–S bond length is 2.68 Å. In the eighth Ta site, Ta is bonded in a distorted single-bond geometry to four equivalent Ta and one S atom. All Ta–Ta bond lengths are 2.86 Å. The Ta–S bond length is 2.72 Å. In the ninth Ta site, Ta is bonded in a distorted body-centered cubic geometry to eight Ta atoms. In the tenth Ta site, Ta is bonded in a body-centered cubic geometry to eight Ta atoms. Se is bonded in a 6-coordinate geometry to six Ta atoms. There are three inequivalent S sites. In the first S site, S is bonded in a 5-coordinate geometry to five Ta atoms. In the second S site, S is bonded in a 5-coordinate geometry to five Ta atoms. In the third S site, S is bonded in a 5-coordinate geometry to five Ta atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta24Cu13O72 by Materials Project

Ta24Cu13O72 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are six inequivalent Ta sites. In the first Ta site, Ta is bonded to six O atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 29–42°. There are a spread of Ta–O bond distances ranging from 1.91–2.06 Å. In the second Ta site, Ta is bonded to six O atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 29–41°. There are a spread of Ta–O bond distances ranging from 1.94–2.06 Å. In the third Ta site, Ta is bonded to six O atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 28–42°. There are a spread of Ta–O bond distances ranging from 1.94–2.05 Å. In the fourth Ta site, Ta is bonded to six O atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 28–41°. There are a spread of Ta–O bond distances ranging from 1.94–2.05 Å. In the fifth Ta site, Ta is bonded to six O atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 29–42°. There are a spread of Ta–O bond distances ranging from 1.94–2.06 Å. In the sixth Ta site, Ta is bonded to six O atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 29–42°. There are a spread of Ta–O bond distances ranging from 1.91–2.06 Å. There are nine inequivalent Cu sites. In the first Cu site, Cu is bonded in a square co-planar geometry to four O atoms. There are a spread of Cu–O bond distances ranging from 1.99–2.03 Å. In the second Cu site, Cu is bonded in a square co-planar geometry to four O atoms. There are two shorter (1.99 Å) and two longer (2.03 Å) Cu–O bond lengths. In the third Cu site, Cu is bonded in a square co-planar geometry to four O atoms. All Cu–O bond lengths are 2.00 Å. In the fourth Cu site, Cu is bonded in a square co-planar geometry to four equivalent O atoms. All Cu–O bond lengths are 1.99 Å. In the fifth Cu site, Cu is bonded in a square co-planar geometry to four equivalent O atoms. All Cu–O bond lengths are 2.02 Å. In the sixth Cu site, Cu is bonded in a square co-planar geometry to four O atoms. There are two shorter (2.01 Å) and two longer (2.02 Å) Cu–O bond lengths. In the seventh Cu site, Cu is bonded in a square co-planar geometry to four O atoms. All Cu–O bond lengths are 2.01 Å. In the eighth Cu site, Cu is bonded in a square co-planar geometry to four equivalent O atoms. All Cu–O bond lengths are 2.01 Å. In the ninth Cu site, Cu is bonded in a rectangular see-saw-like geometry to four O atoms. All Cu–O bond lengths are 2.01 Å. There are twenty-four inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two equivalent Ta and one Cu atom. In the second O site, O is bonded in a distorted trigonal planar geometry to two equivalent Ta and one Cu atom. In the third O site, O is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ta and one Cu atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Ta and one Cu atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Ta and one Cu atom. In the sixth O site, O is bonded in a trigonal planar geometry to two Ta and one Cu atom. In the seventh O site, O is bonded in a trigonal planar geometry to two Ta and one Cu atom. In the eighth O site, O is bonded in a distorted trigonal planar geometry to two Ta and one Cu atom. In the ninth O site, O is bonded in a distorted trigonal planar geometry to two Ta and one Cu atom. In the tenth O site, O is bonded in a distorted trigonal planar geometry to two Ta and one Cu atom. In the eleventh O site, O is bonded in a distorted trigonal planar geometry to two Ta and one Cu atom. In the twelfth O site, O is bonded in a bent 150 degrees geometry to two Ta atoms. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to two Ta atoms. In the fourteenth O site, O is bonded in a bent 150 degrees geometry to two Ta atoms. In the fifteenth O site, O is bonded in a distorted trigonal planar geometry to two Ta and one Cu atom. In the sixteenth O site, O is bonded in a distorted trigonal planar geometry to two Ta and one Cu atom. In the seventeenth O site, O is bonded in a distorted trigonal planar geometry to two Ta and one Cu atom. In the eighteenth O site, O is bonded in a bent 150 degrees geometry to two equivalent Ta atoms. In the nineteenth O site, O is bonded in a bent 150 degrees geometry to two equivalent Ta atoms. In the twentieth O site, O is bonded in a trigonal planar geometry to two equivalent Ta and one Cu atom. In the twenty-first O site, O is bonded in a bent 150 degrees geometry to two equivalent Ta atoms. In the twenty-second O site, O is bonded in a bent 150 degrees geometry to two equivalent Ta atoms. In the twenty-third O site, O is bonded in a trigonal planar geometry to two equivalent Ta and one Cu atom. In the twenty-fourth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Ta and one Cu atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaZn2 by Materials Project

TaZn2 is Hexagonal Laves-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are seven inequivalent Ta sites. In the first Ta site, Ta is bonded in a 12-coordinate geometry to four Ta and twelve Zn atoms. There are one shorter (2.98 Å) and three longer (3.10 Å) Ta–Ta bond lengths. There are a spread of Ta–Zn bond distances ranging from 2.93–2.97 Å. In the second Ta site, Ta is bonded in a 12-coordinate geometry to four Ta and twelve Zn atoms. There are one shorter (2.98 Å) and three longer (3.10 Å) Ta–Ta bond lengths. There are a spread of Ta–Zn bond distances ranging from 2.93–2.97 Å. In the third Ta site, Ta is bonded in a 12-coordinate geometry to four Ta and twelve Zn atoms. All Ta–Ta bond lengths are 3.10 Å. There are a spread of Ta–Zn bond distances ranging from 2.93–2.97 Å. In the fourth Ta site, Ta is bonded in a 12-coordinate geometry to four Ta and twelve Zn atoms. There are one shorter (3.06 Å) and three longer (3.10 Å) Ta–Ta bond lengths. There are three shorter (2.94 Å) and nine longer (2.95 Å) Ta–Zn bond lengths. In the fifth Ta site, Ta is bonded in a 12-coordinate geometry to four Ta and twelve Zn atoms. The Ta–Ta bond length is 3.06 Å. There are three shorter (2.94 Å) and nine longer (2.95 Å) Ta–Zn bond lengths. In the sixth Ta site, Ta is bonded in a 12-coordinate geometry to four Ta and twelve Zn atoms. There are three shorter (2.94 Å) and nine longer (2.95 Å) Ta–Zn bond lengths. In the seventh Ta site, Ta is bonded in a 12-coordinate geometry to four Ta and twelve Zn atoms. There are three shorter (2.94 Å) and nine longer (2.95 Å) Ta–Zn bond lengths. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded to six Ta and six Zn atoms to form a mixture of edge, face, and corner-sharing ZnTa6Zn6 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.43–2.62 Å. In the second Zn site, Zn is bonded to six Ta and six Zn atoms to form a mixture of edge, face, and corner-sharing ZnTa6Zn6 cuboctahedra. There are four shorter (2.52 Å) and two longer (2.53 Å) Zn–Zn bond lengths. In the third Zn site, Zn is bonded to six Ta and six Zn atoms to form a mixture of edge, face, and corner-sharing ZnTa6Zn6 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaFe by Materials Project

FeTa is Frank-Kasper $\mu$ Phase-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are seven inequivalent Ta sites. In the first Ta site, Ta is bonded in a 6-coordinate geometry to eight Ta and six equivalent Fe atoms. There are a spread of Ta–Ta bond distances ranging from 2.66–3.12 Å. All Ta–Fe bond lengths are 2.66 Å. In the second Ta site, Ta is bonded in a 8-coordinate geometry to eight Ta and six equivalent Fe atoms. There are a spread of Ta–Ta bond distances ranging from 2.76–3.11 Å. All Ta–Fe bond lengths are 2.68 Å. In the third Ta site, Ta is bonded in a 9-coordinate geometry to seven Ta and nine equivalent Fe atoms. There are three shorter (2.84 Å) and three longer (2.91 Å) Ta–Ta bond lengths. There are three shorter (2.83 Å) and six longer (2.99 Å) Ta–Fe bond lengths. In the fourth Ta site, Ta is bonded in a 12-coordinate geometry to four Ta and twelve Fe atoms. All Ta–Ta bond lengths are 2.91 Å. There are a spread of Ta–Fe bond distances ranging from 2.77–2.93 Å. In the fifth Ta site, Ta is bonded in a 6-coordinate geometry to nine Ta and six Fe atoms. All Ta–Ta bond lengths are 2.81 Å. There are three shorter (2.79 Å) and three longer (2.83 Å) Ta–Fe bond lengths. In the sixth Ta site, Ta is bonded in a 6-coordinate geometry to nine Ta and six Fe atoms. There are three shorter (2.78 Å) and three longer (2.82 Å) Ta–Fe bond lengths. In the seventh Ta site, Ta is bonded to six equivalent Ta and six equivalent Fe atoms to form distorted TaTa6Fe6 cuboctahedra that share corners with twelve equivalent FeTa8Fe4 cuboctahedra, edges with six equivalent TaTa6Fe6 cuboctahedra, and faces with eighteen equivalent FeTa8Fe4 cuboctahedra. All Ta–Fe bond lengths are 2.55 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to seven Ta and five Fe atoms to form FeTa7Fe5 cuboctahedra that share corners with fifteen FeTa7Fe5 cuboctahedra, edges with five FeTa8Fe4 cuboctahedra, and faces with thirteen FeTa7Fe5 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.42–2.46 Å. In the second Fe site, Fe is bonded to eight Ta and four equivalent Fe atoms to form distorted FeTa8Fe4 cuboctahedra that share corners with two equivalent TaTa6Fe6 cuboctahedra, corners with thirteen FeTa7Fe5 cuboctahedra, edges with five FeTa8Fe4 cuboctahedra, faces with three equivalent TaTa6Fe6 cuboctahedra, and faces with ten equivalent FeTa8Fe4 cuboctahedra. There are two shorter (2.38 Å) and two longer (2.49 Å) Fe–Fe bond lengths. In the third Fe site, Fe is bonded to six equivalent Ta and six equivalent Fe atoms to form FeTa6Fe6 cuboctahedra that share corners with twelve equivalent FeTa7Fe5 cuboctahedra, edges with six equivalent FeTa6Fe6 cuboctahedra, and faces with eighteen equivalent FeTa7Fe5 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaTa7O19 by Materials Project

NaTa7O19 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Na is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Na–O bond distances ranging from 2.64–2.99 Å. There are seven inequivalent Ta sites. In the first Ta site, Ta is bonded to six O atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and an edgeedge with one TaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 11–40°. There are a spread of Ta–O bond distances ranging from 1.94–2.05 Å. In the second Ta site, Ta is bonded to six O atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and an edgeedge with one TaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 3–46°. There are a spread of Ta–O bond distances ranging from 1.94–2.09 Å. In the third Ta site, Ta is bonded to six O atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and an edgeedge with one TaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 17–40°. There are a spread of Ta–O bond distances ranging from 1.88–2.18 Å. In the fourth Ta site, Ta is bonded to six O atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and an edgeedge with one TaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 5–38°. There are a spread of Ta–O bond distances ranging from 1.91–2.09 Å. In the fifth Ta site, Ta is bonded to six O atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and an edgeedge with one TaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 8–36°. There are a spread of Ta–O bond distances ranging from 1.91–2.12 Å. In the sixth Ta site, Ta is bonded to seven O atoms to form TaO7 pentagonal bipyramids that share corners with two equivalent TaO7 pentagonal bipyramids and edges with five TaO6 octahedra. There are a spread of Ta–O bond distances ranging from 1.96–2.13 Å. In the seventh Ta site, Ta is bonded to six O atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 13–46°. There are a spread of Ta–O bond distances ranging from 1.93–2.04 Å. There are nineteen inequivalent O sites. In the first O site, O is bonded in a linear geometry to one Na and two equivalent Ta atoms. In the second O site, O is bonded in a linear geometry to two equivalent Ta atoms. In the third O site, O is bonded in a distorted T-shaped geometry to one Na and two equivalent Ta atoms. In the fourth O site, O is bonded in a linear geometry to two equivalent Ta atoms. In the fifth O site, O is bonded in a linear geometry to two equivalent Ta atoms. In the sixth O site, O is bonded in a linear geometry to two equivalent Ta atoms. In the seventh O site, O is bonded in a distorted T-shaped geometry to one Na and two equivalent Ta atoms. In the eighth O site, O is bonded to two equivalent Na and two Ta atoms to form distorted corner-sharing ONa2Ta2 trigonal pyramids. In the ninth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Ta atoms. In the tenth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Ta atoms. In the eleventh O site, O is bonded in a distorted trigonal non-coplanar geometry to three Ta atoms. In the twelfth O site, O is bonded in a distorted trigonal planar geometry to three Ta atoms. In the thirteenth O site, O is bonded in a distorted trigonal planar geometry to three Ta atoms. In the fourteenth O site, O is bonded in a bent 150 degrees geometry to two Ta atoms. In the fifteenth O site, O is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na and two Ta atoms. In the sixteenth O site, O is bonded in a distorted bent 150 degrees geometry to two equivalent Na and two Ta atoms. In the seventeenth O site, O is bonded in a bent 150 degrees geometry to two Ta atoms. In the eighteenth O site, O is bonded in a bent 150 degrees geometry to two Ta atoms. In the nineteenth O site, O is bonded in a bent 150 degrees geometry to two Ta atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaCrCo by Materials Project

CoCrTa crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are five inequivalent Ta sites. In the first Ta site, Ta is bonded in a 12-coordinate geometry to four Ta, five Cr, and seven Co atoms. There are a spread of Ta–Ta bond distances ranging from 2.92–2.95 Å. There are a spread of Ta–Cr bond distances ranging from 2.82–2.87 Å. There are a spread of Ta–Co bond distances ranging from 2.75–2.84 Å. In the second Ta site, Ta is bonded in a 12-coordinate geometry to four Ta, seven Cr, and five Co atoms. There are two shorter (2.95 Å) and one longer (3.03 Å) Ta–Ta bond lengths. There are a spread of Ta–Cr bond distances ranging from 2.81–2.85 Å. There are three shorter (2.81 Å) and two longer (2.82 Å) Ta–Co bond lengths. In the third Ta site, Ta is bonded in a 12-coordinate geometry to four Ta, five Cr, and seven Co atoms. There are one shorter (2.92 Å) and two longer (2.95 Å) Ta–Ta bond lengths. There are a spread of Ta–Cr bond distances ranging from 2.82–2.87 Å. There are a spread of Ta–Co bond distances ranging from 2.75–2.84 Å. In the fourth Ta site, Ta is bonded in a 12-coordinate geometry to four Ta, five Cr, and seven Co atoms. There are one shorter (2.92 Å) and one longer (2.94 Å) Ta–Ta bond lengths. There are a spread of Ta–Cr bond distances ranging from 2.82–2.87 Å. There are a spread of Ta–Co bond distances ranging from 2.75–2.84 Å. In the fifth Ta site, Ta is bonded in a 12-coordinate geometry to four Ta, seven Cr, and five Co atoms. The Ta–Ta bond length is 3.03 Å. There are a spread of Ta–Cr bond distances ranging from 2.81–2.85 Å. There are three shorter (2.81 Å) and two longer (2.82 Å) Ta–Co bond lengths. There are three inequivalent Cr sites. In the first Cr site, Cr is bonded to six Ta and six Co atoms to form distorted CrTa6Co6 cuboctahedra that share corners with four equivalent CoTa6Cr4Co2 cuboctahedra, corners with fourteen CrTa6Co6 cuboctahedra, edges with six CrTa6Co6 cuboctahedra, faces with four equivalent CrTa6Cr4Co2 cuboctahedra, and faces with fourteen CoTa6Cr4Co2 cuboctahedra. There are a spread of Cr–Co bond distances ranging from 2.31–2.45 Å. In the second Cr site, Cr is bonded to six Ta, four Cr, and two equivalent Co atoms to form CrTa6Cr4Co2 cuboctahedra that share corners with eight CrTa6Co6 cuboctahedra, corners with ten CoTa6Cr4Co2 cuboctahedra, edges with two equivalent CrTa6Cr4Co2 cuboctahedra, edges with four equivalent CoTa6Cr2Co4 cuboctahedra, faces with eight CoTa6Cr4Co2 cuboctahedra, and faces with ten CrTa6Co6 cuboctahedra. There are a spread of Cr–Cr bond distances ranging from 2.30–2.47 Å. Both Cr–Co bond lengths are 2.49 Å. In the third Cr site, Cr is bonded to six Ta, four equivalent Cr, and two equivalent Co atoms to form CrTa6Cr4Co2 cuboctahedra that share corners with six CrTa6Co6 cuboctahedra, corners with twelve CoTa6Cr4Co2 cuboctahedra, edges with six CrTa6Co6 cuboctahedra, faces with eight equivalent CrTa6Cr4Co2 cuboctahedra, and faces with ten CoTa6Cr4Co2 cuboctahedra. Both Cr–Co bond lengths are 2.48 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded to six Ta, four Cr, and two equivalent Co atoms to form CoTa6Cr4Co2 cuboctahedra that share corners with four equivalent CoTa6Cr2Co4 cuboctahedra, corners with eight CrTa6Co6 cuboctahedra, edges with six equivalent CoTa6Cr4Co2 cuboctahedra, faces with eight CoTa6Cr4Co2 cuboctahedra, and faces with twelve CrTa6Co6 cuboctahedra. Both Co–Co bond lengths are 2.42 Å. In the second Co site, Co is bonded to six Ta, two equivalent Cr, and four Co atoms to form distorted CoTa6Cr2Co4 cuboctahedra that share corners with eight CoTa6Cr4Co2 cuboctahedra, corners with ten CrTa6Cr4Co2 cuboctahedra, edges with two equivalent CoTa6Cr2Co4 cuboctahedra, edges with four equivalent CrTa6Cr4Co2 cuboctahedra, faces with eight CrTa6Co6 cuboctahedra, and faces with ten CoTa6Cr4Co2 cuboctahedra. There are one shorter (2.38 Å) and one longer (2.44 Å) Co–Co bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta6TeSe2 by Materials Project

Ta6TeSe2 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Ta6TeSe2 sheet oriented in the (0, 0, 1) direction. there are six inequivalent Ta sites. In the first Ta site, Ta is bonded in a 2-coordinate geometry to two equivalent Ta, two equivalent Te, and two Se atoms. Both Ta–Ta bond lengths are 2.88 Å. Both Ta–Te bond lengths are 2.89 Å. Both Ta–Se bond lengths are 2.71 Å. In the second Ta site, Ta is bonded in a 4-coordinate geometry to one Ta, one Te, and three Se atoms. The Ta–Ta bond length is 2.87 Å. The Ta–Te bond length is 2.92 Å. All Ta–Se bond lengths are 2.70 Å. In the third Ta site, Ta is bonded in a 4-coordinate geometry to one Ta, one Te, and three Se atoms. The Ta–Ta bond length is 2.88 Å. The Ta–Te bond length is 2.91 Å. There are one shorter (2.69 Å) and two longer (2.70 Å) Ta–Se bond lengths. In the fourth Ta site, Ta is bonded in a distorted single-bond geometry to two equivalent Ta and one Se atom. Both Ta–Ta bond lengths are 2.86 Å. The Ta–Se bond length is 2.83 Å. In the fifth Ta site, Ta is bonded in a 9-coordinate geometry to eight Ta and one Te atom. There are one shorter (2.88 Å) and one longer (2.89 Å) Ta–Ta bond lengths. The Ta–Te bond length is 3.19 Å. In the sixth Ta site, Ta is bonded in a distorted single-bond geometry to one Ta and one Se atom. The Ta–Se bond length is 2.85 Å. Te is bonded in a 5-coordinate geometry to five Ta atoms. There are two inequivalent Se sites. In the first Se site, Se is bonded in a 5-coordinate geometry to five Ta atoms. In the second Se site, Se is bonded in a 5-coordinate geometry to five Ta atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta8NiSe8 by Materials Project

NiTa8Se8 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are eight inequivalent Ta sites. In the first Ta site, Ta is bonded in a 5-coordinate geometry to one Ni and four Se atoms. The Ta–Ni bond length is 2.86 Å. There are a spread of Ta–Se bond distances ranging from 2.64–2.73 Å. In the second Ta site, Ta is bonded in a 4-coordinate geometry to one Ni and four Se atoms. The Ta–Ni bond length is 2.91 Å. There are a spread of Ta–Se bond distances ranging from 2.64–2.83 Å. In the third Ta site, Ta is bonded to six Se atoms to form distorted TaSe6 octahedra that share corners with two equivalent TaNi2Se3 trigonal bipyramids, edges with two equivalent TaSe6 octahedra, edges with two equivalent TaSe5 trigonal bipyramids, and a faceface with one TaNi2Se3 trigonal bipyramid. There are a spread of Ta–Se bond distances ranging from 2.61–2.79 Å. In the fourth Ta site, Ta is bonded in a 4-coordinate geometry to one Ni and five Se atoms. The Ta–Ni bond length is 2.92 Å. There are a spread of Ta–Se bond distances ranging from 2.60–3.14 Å. In the fifth Ta site, Ta is bonded to two equivalent Ni and three Se atoms to form distorted TaNi2Se3 trigonal bipyramids that share corners with two equivalent TaSe6 octahedra, corners with two equivalent TaNi2Se3 trigonal bipyramids, edges with three TaNi2Se3 trigonal bipyramids, and a faceface with one TaSe6 octahedra. The corner-sharing octahedral tilt angles are 49°. Both Ta–Ni bond lengths are 2.51 Å. There are one shorter (2.61 Å) and two longer (2.68 Å) Ta–Se bond lengths. In the sixth Ta site, Ta is bonded in a 5-coordinate geometry to two equivalent Ni and three Se atoms. Both Ta–Ni bond lengths are 2.54 Å. There are one shorter (2.58 Å) and two longer (2.68 Å) Ta–Se bond lengths. In the seventh Ta site, Ta is bonded to five Se atoms to form distorted TaSe5 trigonal bipyramids that share edges with two equivalent TaSe6 octahedra and edges with two equivalent TaSe5 trigonal bipyramids. There are a spread of Ta–Se bond distances ranging from 2.60–2.64 Å. In the eighth Ta site, Ta is bonded to two equivalent Ni and three Se atoms to form a mixture of distorted corner and edge-sharing TaNi2Se3 trigonal bipyramids. Both Ta–Ni bond lengths are 2.51 Å. There are one shorter (2.61 Å) and two longer (2.70 Å) Ta–Se bond lengths. Ni is bonded in a 9-coordinate geometry to nine Ta atoms. There are eight inequivalent Se sites. In the first Se site, Se is bonded in a 4-coordinate geometry to four Ta atoms. In the second Se site, Se is bonded in a 4-coordinate geometry to four Ta atoms. In the third Se site, Se is bonded in a 4-coordinate geometry to four Ta atoms. In the fourth Se site, Se is bonded in a distorted pentagonal planar geometry to five Ta atoms. In the fifth Se site, Se is bonded in a pentagonal planar geometry to five Ta atoms. In the sixth Se site, Se is bonded in a 3-coordinate geometry to three Ta atoms. In the seventh Se site, Se is bonded in a 5-coordinate geometry to five Ta atoms. In the eighth Se site, Se is bonded in a distorted T-shaped geometry to three Ta atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta10O9 by Materials Project

Ta10O9 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Ta sites. In the first Ta site, Ta is bonded in a 1-coordinate geometry to four O atoms. There are a spread of Ta–O bond distances ranging from 2.07–2.39 Å. In the second Ta site, Ta is bonded in a 1-coordinate geometry to four O atoms. There are a spread of Ta–O bond distances ranging from 2.13–2.39 Å. In the third Ta site, Ta is bonded to five O atoms to form distorted TaO5 trigonal bipyramids that share corners with two equivalent TaO5 square pyramids, corners with two equivalent TaO4 trigonal pyramids, an edgeedge with one TaO5 square pyramid, edges with two equivalent TaO5 trigonal bipyramids, and edges with two equivalent TaO4 trigonal pyramids. There are a spread of Ta–O bond distances ranging from 2.06–2.21 Å. In the fourth Ta site, Ta is bonded to four O atoms to form distorted TaO4 trigonal pyramids that share corners with two equivalent TaO5 square pyramids, corners with two equivalent TaO5 trigonal bipyramids, corners with two equivalent TaO4 trigonal pyramids, and edges with two equivalent TaO5 trigonal bipyramids. There are a spread of Ta–O bond distances ranging from 2.13–2.30 Å. In the fifth Ta site, Ta is bonded in a distorted single-bond geometry to four O atoms. There are a spread of Ta–O bond distances ranging from 2.06–2.66 Å. In the sixth Ta site, Ta is bonded to six O atoms to form distorted TaO6 octahedra that share corners with three equivalent TaO6 octahedra, edges with nine TaO6 octahedra, and edges with two equivalent TaO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Ta–O bond distances ranging from 2.22–2.36 Å. In the seventh Ta site, Ta is bonded to six O atoms to form a mixture of distorted edge and corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Ta–O bond distances ranging from 2.26–2.49 Å. In the eighth Ta site, Ta is bonded to five O atoms to form distorted TaO5 square pyramids that share corners with three equivalent TaO6 octahedra, corners with two equivalent TaO5 trigonal bipyramids, corners with two equivalent TaO4 trigonal pyramids, edges with three TaO6 octahedra, edges with two equivalent TaO5 square pyramids, and an edgeedge with one TaO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Ta–O bond distances ranging from 2.21–2.57 Å. In the ninth Ta site, Ta is bonded to six O atoms to form distorted TaO6 octahedra that share corners with three equivalent TaO6 octahedra, corners with three equivalent TaO5 square pyramids, edges with nine TaO6 octahedra, and an edgeedge with one TaO5 square pyramid. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Ta–O bond distances ranging from 2.13–2.45 Å. In the tenth Ta site, Ta is bonded to six O atoms to form a mixture of distorted edge and corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Ta–O bond distances ranging from 2.27–2.35 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a rectangular see-saw-like geometry to four Ta atoms. In the second O site, O is bonded in a 6-coordinate geometry to six Ta atoms. In the third O site, O is bonded to six Ta atoms to form edge-sharing OTa6 octahedra. In the fourth O site, O is bonded in a rectangular see-saw-like geometry to four Ta atoms. In the fifth O site, O is bonded to six Ta atoms to form a mixture of distorted edge and corner-sharing OTa6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. In the sixth O site, O is bonded in a 6-coordinate geometry to six Ta atoms. In the seventh O site, O is bonded to six Ta atoms to form a mixture of distorted edge and corner-sharing OTa6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the eighth O site, O is bonded to six Ta atoms to form a mixture of distorted edge and corner-sharing OTa6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the ninth O site, O is bonded to six Ta atoms to form a mixture of distorted edge and corner-sharing OTa6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°.

36 MATERIALS SCIENCE↗