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DOE OSTI2020

Materials Data on HfTaTiB4MoC4 by Materials Project

HfTiTaMoB4C4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded in a 12-coordinate geometry to six C4- atoms. There are two shorter (2.49 Å) and four longer (2.50 Å) Hf–C bond lengths. In the second Hf4+ site, Hf4+ is bonded in a 12-coordinate geometry to six C4- atoms. There are two shorter (2.49 Å) and four longer (2.50 Å) Hf–C bond lengths. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six C4- atoms. There are four shorter (2.48 Å) and two longer (2.49 Å) Ti–C bond lengths. In the second Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six C4- atoms. There are a spread of Ti–C bond distances ranging from 2.48–2.50 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded in a 6-coordinate geometry to six C4- atoms. There are four shorter (2.49 Å) and two longer (2.50 Å) Ta–C bond lengths. In the second Ta5+ site, Ta5+ is bonded in a 6-coordinate geometry to six C4- atoms. There are four shorter (2.49 Å) and two longer (2.50 Å) Ta–C bond lengths. There are two inequivalent Mo3+ sites. In the first Mo3+ site, Mo3+ is bonded in a 12-coordinate geometry to six C4- atoms. There are a spread of Mo–C bond distances ranging from 2.48–2.50 Å. In the second Mo3+ site, Mo3+ is bonded in a 12-coordinate geometry to six C4- atoms. There are four shorter (2.49 Å) and two longer (2.50 Å) Mo–C bond lengths. There are four inequivalent B sites. In the first B site, B is bonded in a trigonal planar geometry to three C4- atoms. There is two shorter (1.65 Å) and one longer (1.68 Å) B–C bond length. In the second B site, B is bonded in a trigonal planar geometry to three C4- atoms. There is one shorter (1.65 Å) and two longer (1.66 Å) B–C bond length. In the third B site, B is bonded in a trigonal planar geometry to three C4- atoms. There is one shorter (1.64 Å) and two longer (1.66 Å) B–C bond length. In the fourth B site, B is bonded in a trigonal planar geometry to three C4- atoms. There are a spread of B–C bond distances ranging from 1.64–1.67 Å. There are four inequivalent C4- sites. In the first C4- site, C4- is bonded in a distorted trigonal planar geometry to two Hf4+, one Ti4+, one Ta5+, two Mo3+, and three B atoms. In the second C4- site, C4- is bonded in a trigonal planar geometry to one Hf4+, two Ti4+, one Ta5+, two Mo3+, and three B atoms. In the third C4- site, C4- is bonded in a trigonal planar geometry to one Hf4+, two Ti4+, two Ta5+, one Mo3+, and three B atoms. In the fourth C4- site, C4- is bonded in a distorted trigonal planar geometry to two Hf4+, one Ti4+, two Ta5+, one Mo3+, and three B atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaTl3(SeS)2 by Materials Project

TaTl3(SeS)2 crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional and consists of two TaTl3(SeS)2 frameworks. Ta5+ is bonded in a tetrahedral geometry to two equivalent Se2- and two equivalent S2- atoms. Both Ta–Se bond lengths are 2.44 Å. Both Ta–S bond lengths are 2.28 Å. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 12-coordinate geometry to two equivalent Se2- and two equivalent S2- atoms. Both Tl–Se bond lengths are 3.26 Å. Both Tl–S bond lengths are 3.25 Å. In the second Tl1+ site, Tl1+ is bonded in a 12-coordinate geometry to two equivalent Se2- and two equivalent S2- atoms. Both Tl–Se bond lengths are 3.28 Å. Both Tl–S bond lengths are 3.23 Å. Se2- is bonded in a 1-coordinate geometry to one Ta5+ and three Tl1+ atoms. S2- is bonded in a distorted single-bond geometry to one Ta5+ and three Tl1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdTa2O6F by Materials Project

NdFTa2O6 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Nd3+ is bonded to six O2- and two equivalent F1- atoms to form distorted NdO6F2 hexagonal bipyramids that share edges with two equivalent NdO6F2 hexagonal bipyramids and edges with six TaO6 octahedra. There are four shorter (2.59 Å) and two longer (2.63 Å) Nd–O bond lengths. Both Nd–F bond lengths are 2.25 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and edges with two equivalent NdO6F2 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 33–43°. There is two shorter (1.98 Å) and four longer (2.01 Å) Ta–O bond length. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and edges with four equivalent NdO6F2 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 43–47°. There is four shorter (1.98 Å) and two longer (2.01 Å) Ta–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Nd3+ and two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+ and two Ta5+ atoms. F1- is bonded in a bent 120 degrees geometry to two equivalent Nd3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaCa2Ta3O10 by Materials Project

NaCa2Ta3O10 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Na1+ is bonded to four equivalent O2- atoms to form corner-sharing NaO4 tetrahedra. All Na–O bond lengths are 2.35 Å. Ca2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ca–O bond distances ranging from 2.51–3.03 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ta–O bond distances ranging from 1.80–2.31 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ta–O bond lengths are 1.97 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Na1+ and one Ta5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Ca2+ and two Ta5+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Ta5+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to four equivalent Ca2+ and two equivalent Ta5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Ta4O11 by Materials Project

K2Ta4O11 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.70–3.24 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six equivalent O2- atoms to form corner-sharing TaO6 octahedra. All Ta–O bond lengths are 2.00 Å. In the second Ta5+ site, Ta5+ is bonded to seven O2- atoms to form distorted TaO7 pentagonal bipyramids that share corners with two equivalent TaO6 octahedra, corners with two equivalent TaO7 pentagonal bipyramids, and edges with four equivalent TaO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 42°. There are a spread of Ta–O bond distances ranging from 1.97–2.47 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+ and two Ta5+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+ and three equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+ and three equivalent Ta5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta7BiO19 by Materials Project

BiTa7O19 crystallizes in the hexagonal P-6c2 space group. The structure is three-dimensional. there are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Ta–O bond lengths are 2.01 Å. In the second Ta5+ site, Ta5+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ta–O bond distances ranging from 1.92–2.47 Å. Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are six shorter (2.45 Å) and two longer (2.70 Å) Bi–O bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ta5+ and one Bi3+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Ta5+ and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three equivalent Ta5+ atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Ta5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbTa3(TeO6)2 by Materials Project

RbTa3(TeO6)2 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. Rb1+ is bonded in a 10-coordinate geometry to thirteen O2- atoms. There are a spread of Rb–O bond distances ranging from 3.00–3.46 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 7–17°. There are a spread of Ta–O bond distances ranging from 1.88–2.12 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 5–17°. There are a spread of Ta–O bond distances ranging from 1.87–2.13 Å. Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There is two shorter (1.90 Å) and one longer (1.91 Å) Te–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Ta5+, and one Te4+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Rb1+ and two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one Ta5+, and one Te4+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Rb1+ and two Ta5+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ta5+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to one Rb1+ and two equivalent Ta5+ atoms. In the seventh O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta3InO9 by Materials Project

Ta3InO9 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with two equivalent TaO7 pentagonal bipyramids, and edges with two equivalent TaO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 39°. There are a spread of Ta–O bond distances ranging from 1.98–2.03 Å. In the second Ta5+ site, Ta5+ is bonded to seven O2- atoms to form distorted TaO7 pentagonal bipyramids that share a cornercorner with one TaO6 octahedra, corners with two equivalent TaO7 pentagonal bipyramids, an edgeedge with one TaO6 octahedra, and edges with two equivalent TaO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 37°. There are a spread of Ta–O bond distances ranging from 1.94–2.28 Å. In3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of In–O bond distances ranging from 2.25–2.28 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ta5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ta5+ and one In3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ta5+ and one In3+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ta5+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ta5+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Ta5+ and one In3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaVO5 by Materials Project

TaVO5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra and corners with four VO4 tetrahedra. The corner-sharing octahedral tilt angles are 12°. There are a spread of Ta–O bond distances ranging from 1.92–2.07 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra and corners with four VO4 tetrahedra. The corner-sharing octahedral tilt angles are 15°. There are a spread of Ta–O bond distances ranging from 1.92–2.08 Å. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four TaO6 octahedra. The corner-sharing octahedra tilt angles range from 10–26°. There are a spread of V–O bond distances ranging from 1.72–1.76 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four TaO6 octahedra. The corner-sharing octahedra tilt angles range from 6–24°. There are a spread of V–O bond distances ranging from 1.72–1.76 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Ta5+ and one V5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Ta5+ and one V5+ atom. In the third O2- site, O2- is bonded in a linear geometry to one Ta5+ and one V5+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to one Ta5+ and one V5+ atom. In the fifth O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ta5+ and one V5+ atom. In the seventh O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ta5+ and one V5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ta5+ and one V5+ atom. In the tenth O2- site, O2- is bonded in a linear geometry to one Ta5+ and one V5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KLaTa2O7 by Materials Project

KLaTa2O7 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are two shorter (2.70 Å) and four longer (3.02 Å) K–O bond lengths. La3+ is bonded to twelve O2- atoms to form a mixture of corner and face-sharing LaO12 cuboctahedra. There are a spread of La–O bond distances ranging from 2.68–2.77 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ta–O bond distances ranging from 1.79–2.33 Å. In the second Ta5+ site, Ta5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ta–O bond distances ranging from 1.81–2.28 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent La3+ and two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent La3+ and two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one Ta5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent K1+ and one Ta5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent La3+ and two equivalent Ta5+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent La3+ and two equivalent Ta5+ atoms. In the seventh O2- site, O2- is bonded to four equivalent La3+ and two Ta5+ atoms to form a mixture of distorted corner and edge-sharing OLa4Ta2 octahedra. The corner-sharing octahedral tilt angles are 1°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaIn3O7 by Materials Project

TaIn3O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with two equivalent InO7 pentagonal bipyramids, and edges with two equivalent InO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 32°. There are a spread of Ta–O bond distances ranging from 1.96–2.00 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with two equivalent InO7 pentagonal bipyramids, and edges with two equivalent InO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 32°. There are a spread of Ta–O bond distances ranging from 1.94–2.13 Å. There are three inequivalent In3+ sites. In the first In3+ site, In3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of In–O bond distances ranging from 2.19–2.55 Å. In the second In3+ site, In3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of In–O bond distances ranging from 2.14–2.67 Å. In the third In3+ site, In3+ is bonded to seven O2- atoms to form distorted InO7 pentagonal bipyramids that share corners with two TaO6 octahedra, edges with two TaO6 octahedra, and edges with two equivalent InO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 44–49°. There are a spread of In–O bond distances ranging from 2.08–2.50 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Ta5+ and three In3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ta5+ and three In3+ atoms. In the third O2- site, O2- is bonded to one Ta5+ and three In3+ atoms to form a mixture of distorted edge and corner-sharing OTaIn3 tetrahedra. In the fourth O2- site, O2- is bonded to one Ta5+ and three In3+ atoms to form a mixture of distorted edge and corner-sharing OTaIn3 tetrahedra. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ta5+ and one In3+ atom. In the sixth O2- site, O2- is bonded to four In3+ atoms to form a mixture of edge and corner-sharing OIn4 tetrahedra. In the seventh O2- site, O2- is bonded to four In3+ atoms to form a mixture of edge and corner-sharing OIn4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta2Ni3Te5 by Materials Project

Ta2Ni3Te5 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two Ta2Ni3Te5 sheets oriented in the (0, 1, 0) direction. there are two inequivalent Ta3+ sites. In the first Ta3+ site, Ta3+ is bonded to five Te2- atoms to form TaTe5 square pyramids that share a cornercorner with one TaTe5 square pyramid, corners with two equivalent NiTe4 tetrahedra, edges with two equivalent TaTe5 square pyramids, and edges with five NiTe4 tetrahedra. There are a spread of Ta–Te bond distances ranging from 2.78–2.90 Å. In the second Ta3+ site, Ta3+ is bonded to five Te2- atoms to form TaTe5 square pyramids that share a cornercorner with one TaTe5 square pyramid, corners with two equivalent NiTe4 tetrahedra, edges with two equivalent TaTe5 square pyramids, and edges with five NiTe4 tetrahedra. There are a spread of Ta–Te bond distances ranging from 2.78–2.91 Å. There are three inequivalent Ni+1.33+ sites. In the first Ni+1.33+ site, Ni+1.33+ is bonded to four Te2- atoms to form NiTe4 tetrahedra that share corners with two equivalent TaTe5 square pyramids, corners with three NiTe4 tetrahedra, edges with three TaTe5 square pyramids, and edges with two equivalent NiTe4 tetrahedra. There are a spread of Ni–Te bond distances ranging from 2.59–2.75 Å. In the second Ni+1.33+ site, Ni+1.33+ is bonded to four Te2- atoms to form distorted NiTe4 tetrahedra that share corners with four NiTe4 tetrahedra and edges with four TaTe5 square pyramids. There are two shorter (2.55 Å) and two longer (2.58 Å) Ni–Te bond lengths. In the third Ni+1.33+ site, Ni+1.33+ is bonded to four Te2- atoms to form NiTe4 tetrahedra that share corners with two equivalent TaTe5 square pyramids, corners with three NiTe4 tetrahedra, edges with three TaTe5 square pyramids, and edges with two equivalent NiTe4 tetrahedra. There are a spread of Ni–Te bond distances ranging from 2.59–2.77 Å. There are five inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 5-coordinate geometry to two equivalent Ta3+ and three Ni+1.33+ atoms. In the second Te2- site, Te2- is bonded in a 4-coordinate geometry to two equivalent Ta3+ and two Ni+1.33+ atoms. In the third Te2- site, Te2- is bonded in a 4-coordinate geometry to two equivalent Ta3+ and two Ni+1.33+ atoms. In the fourth Te2- site, Te2- is bonded in a 4-coordinate geometry to two Ta3+ and two equivalent Ni+1.33+ atoms. In the fifth Te2- site, Te2- is bonded in a 5-coordinate geometry to two equivalent Ta3+ and three Ni+1.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2EuTa3Ti2O15 by Materials Project

Ba2EuTi2Ta3O15 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Ba2+ is bonded in a 6-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.19 Å. Eu3+ is bonded to twelve O2- atoms to form EuO12 cuboctahedra that share faces with two equivalent EuO12 cuboctahedra, faces with four equivalent TiO6 octahedra, and faces with four equivalent TaO6 octahedra. There are a spread of Eu–O bond distances ranging from 2.60–2.73 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four TaO6 octahedra, and faces with two equivalent EuO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–36°. There are a spread of Ti–O bond distances ranging from 1.90–2.00 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with three equivalent TiO6 octahedra, corners with three TaO6 octahedra, and faces with two equivalent EuO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–36°. There are a spread of Ta–O bond distances ranging from 1.96–2.00 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with four TaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–35°. All Ta–O bond lengths are 1.98 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Eu3+, and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Eu3+, and two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Ti4+, and one Ta5+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent Ba2+ and two equivalent Ta5+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+ and two Ta5+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+, one Ti4+, and one Ta5+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to two equivalent Eu3+, one Ti4+, and one Ta5+ atom. In the eighth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Eu3+, one Ti4+, and one Ta5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb8Ta6O19 by Materials Project

Rb8Ta6O19 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 2.77–3.29 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form distorted corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Ta–O bond distances ranging from 1.84–2.35 Å. In the second Ta5+ site, Ta5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ta–O bond distances ranging from 1.83–2.40 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Rb1+ and two Ta5+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Rb1+ and one Ta5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Rb1+ and one Ta5+ atom. In the fourth O2- site, O2- is bonded in an octahedral geometry to six Ta5+ atoms. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Rb1+ and two equivalent Ta5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2CaTa2O7 by Materials Project

Li2CaTa2O7 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with two equivalent TaO6 octahedra, corners with four equivalent LiO5 trigonal bipyramids, edges with two equivalent TaO6 octahedra, and edges with four LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 58°. There are a spread of Li–O bond distances ranging from 1.98–2.22 Å. In the second Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with two equivalent TaO6 octahedra, corners with four equivalent LiO5 trigonal bipyramids, edges with two equivalent TaO6 octahedra, and edges with four LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 58–59°. There are a spread of Li–O bond distances ranging from 1.99–2.30 Å. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.65 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with five TaO6 octahedra, corners with two equivalent LiO5 trigonal bipyramids, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 21–31°. There are a spread of Ta–O bond distances ranging from 1.89–2.12 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with five TaO6 octahedra, corners with two equivalent LiO5 trigonal bipyramids, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 20–30°. There are a spread of Ta–O bond distances ranging from 1.89–2.11 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ca2+, and two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Ca2+, and two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Ta5+ atoms. In the fifth O2- site, O2- is bonded to two equivalent Ca2+ and two Ta5+ atoms to form distorted OCa2Ta2 tetrahedra that share corners with two equivalent OCa2Ta2 tetrahedra and a cornercorner with one OLi4Ta trigonal bipyramid. In the sixth O2- site, O2- is bonded to four Li1+ and one Ta5+ atom to form distorted OLi4Ta trigonal bipyramids that share a cornercorner with one OCa2Ta2 tetrahedra and corners with four equivalent OLi4Ta trigonal bipyramids. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one Ta5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3Ta4(O6F)2 by Materials Project

Ca3Ta4(O6F)2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ca2+ is bonded to six O2- and two equivalent F1- atoms to form distorted CaO6F2 hexagonal bipyramids that share edges with four equivalent CaO6F2 hexagonal bipyramids and edges with six TaO6 octahedra. There are two shorter (2.62 Å) and four longer (2.66 Å) Ca–O bond lengths. Both Ca–F bond lengths are 2.23 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six equivalent O2- atoms to form TaO6 octahedra that share corners with six equivalent TaO6 octahedra and edges with six equivalent CaO6F2 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 44°. All Ta–O bond lengths are 1.99 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and edges with four equivalent CaO6F2 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 40–44°. There is four shorter (1.99 Å) and two longer (2.00 Å) Ta–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two Ta5+ atoms. F1- is bonded in a trigonal non-coplanar geometry to three equivalent Ca2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DyTa5Ag2O15 by Materials Project

DyTa5Ag2O15 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Dy3+ is bonded to twelve O2- atoms to form DyO12 cuboctahedra that share faces with two equivalent DyO12 cuboctahedra and faces with eight equivalent TaO6 octahedra. There are four shorter (2.59 Å) and eight longer (2.65 Å) Dy–O bond lengths. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–32°. There is two shorter (1.96 Å) and four longer (2.00 Å) Ta–O bond length. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and faces with two equivalent DyO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 12–42°. There are a spread of Ta–O bond distances ranging from 1.92–2.05 Å. Ag1+ is bonded in a 2-coordinate geometry to nine O2- atoms. There are a spread of Ag–O bond distances ranging from 2.69–3.14 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ta5+ and two equivalent Ag1+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Dy3+, two equivalent Ta5+, and one Ag1+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ta5+ and two equivalent Ag1+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ and two equivalent Ag1+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Dy3+ and two equivalent Ta5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaTaNO2 by Materials Project

BaTaO2N is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ba2+ is bonded to four equivalent N3- and eight equivalent O2- atoms to form BaN4O8 cuboctahedra that share corners with twelve equivalent BaN4O8 cuboctahedra, faces with six equivalent BaN4O8 cuboctahedra, and faces with eight equivalent TaN2O4 octahedra. All Ba–N bond lengths are 2.92 Å. All Ba–O bond lengths are 2.93 Å. Ta5+ is bonded to two equivalent N3- and four equivalent O2- atoms to form TaN2O4 octahedra that share corners with six equivalent TaN2O4 octahedra and faces with eight equivalent BaN4O8 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. Both Ta–N bond lengths are 2.07 Å. All Ta–O bond lengths are 2.07 Å. N3- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Ta5+ atoms. O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Ta5+ atoms.

36 MATERIALS SCIENCE↗