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DOE OSTI2020

Materials Data on Gd3TaO7 by Materials Project

Gd3TaO7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded to seven O2- atoms to form distorted GdO7 pentagonal bipyramids that share corners with two TaO6 octahedra, a cornercorner with one GdO7 pentagonal bipyramid, an edgeedge with one TaO6 octahedra, and edges with four GdO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 46–49°. There are a spread of Gd–O bond distances ranging from 2.33–2.48 Å. In the second Gd3+ site, Gd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Gd–O bond distances ranging from 2.26–2.81 Å. In the third Gd3+ site, Gd3+ is bonded to seven O2- atoms to form distorted GdO7 pentagonal bipyramids that share corners with two TaO6 octahedra, a cornercorner with one GdO7 pentagonal bipyramid, edges with two TaO6 octahedra, and edges with four GdO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 44°. There are a spread of Gd–O bond distances ranging from 2.23–2.45 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 two equivalent TaO6 octahedra, corners with four GdO7 pentagonal bipyramids, and edges with four GdO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 34°. There are two shorter (1.99 Å) and four longer (2.01 Å) Ta–O bond lengths. 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 four GdO7 pentagonal bipyramids, and edges with two equivalent GdO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 34°. There are a spread of Ta–O bond distances ranging from 1.98–2.05 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Gd3+ and one Ta5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Gd3+ and one Ta5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Gd3+ and one Ta5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Gd3+ and one Ta5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Gd3+ and two Ta5+ atoms. In the sixth O2- site, O2- is bonded to four Gd3+ atoms to form a mixture of edge and corner-sharing OGd4 tetrahedra. In the seventh O2- site, O2- is bonded to four Gd3+ atoms to form a mixture of edge and corner-sharing OGd4 tetrahedra.

36 MATERIALS SCIENCE↗
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Materials Data on HoTa3O9 by Materials Project

HoTa3O9 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ho3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ho–O bond distances ranging from 2.34–2.69 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 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 35°. There are a spread of Ta–O bond distances ranging from 1.98–2.01 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 38°. There are a spread of Ta–O bond distances ranging from 1.94–2.24 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 one Ho3+ and two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ho3+ and two equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ho3+ and two equivalent Ta5+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Ho3+ and two equivalent Ta5+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ho3+ and two Ta5+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on RbTaO3 by Materials Project

RbTaO3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 2.85–3.39 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.90–3.37 Å. In the third Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 2.82–3.21 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 1.81–2.39 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 1.82–2.47 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Ta5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+ and two Ta5+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one Ta5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one Ta5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+ and two Ta5+ atoms. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to three Rb1+ and two Ta5+ atoms.

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Materials Data on Ta2CS2 by Materials Project

Ta2S2C crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three Ta2S2C sheets oriented in the (0, 0, 1) direction. Ta4+ is bonded to three equivalent C4- and three equivalent S2- atoms to form a mixture of edge and corner-sharing TaC3S3 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ta–C bond lengths are 2.24 Å. All Ta–S bond lengths are 2.50 Å. C4- is bonded to six equivalent Ta4+ atoms to form edge-sharing CTa6 octahedra. S2- is bonded in a 3-coordinate geometry to three equivalent Ta4+ atoms.

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Materials Data on TaNbO5 by Materials Project

NbTaO5 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 four O2- atoms to form TaO4 tetrahedra that share corners with four NbO6 octahedra. The corner-sharing octahedra tilt angles range from 7–29°. There are a spread of Ta–O bond distances ranging from 1.85–1.88 Å. In the second Ta5+ site, Ta5+ is bonded to four O2- atoms to form TaO4 tetrahedra that share corners with four NbO6 octahedra. The corner-sharing octahedra tilt angles range from 14–28°. There are a spread of Ta–O bond distances ranging from 1.84–1.88 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra and corners with four TaO4 tetrahedra. The corner-sharing octahedral tilt angles are 17°. There are a spread of Nb–O bond distances ranging from 1.92–2.10 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra and corners with four TaO4 tetrahedra. The corner-sharing octahedral tilt angles are 14°. There are a spread of Nb–O bond distances ranging from 1.94–2.09 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a linear geometry to one Ta5+ and one Nb5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Ta5+ and one Nb5+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to one Ta5+ and one Nb5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ta5+ and one Nb5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ta5+ and one Nb5+ atom. In the seventh O2- site, O2- is bonded in a linear geometry to one Ta5+ and one Nb5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ta5+ and one Nb5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ta5+ and one Nb5+ atom. In the tenth O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Ta2CrNO5 by Materials Project

Ta2CrNO5 is beta Vanadium nitride-derived structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Ta5+ is bonded to one N3- and five O2- atoms to form TaNO5 octahedra that share corners with four equivalent TaNO5 octahedra, corners with four equivalent CrNO5 octahedra, an edgeedge with one TaNO5 octahedra, and an edgeedge with one CrNO5 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. The Ta–N bond length is 1.95 Å. There are a spread of Ta–O bond distances ranging from 1.99–2.11 Å. Cr3+ is bonded to one N3- and five O2- atoms to form CrNO5 octahedra that share corners with eight equivalent TaNO5 octahedra and edges with two equivalent TaNO5 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. The Cr–N bond length is 2.04 Å. There are four shorter (2.05 Å) and one longer (2.06 Å) Cr–O bond lengths. N3- is bonded in a distorted trigonal planar geometry to two equivalent Ta5+ and one Cr3+ atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ta5+ and one Cr3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ta5+ and one Cr3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ta5+ and one Cr3+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on YTa3O9 by Materials Project

YTa3O9 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Y3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Y–O bond distances ranging from 2.37–2.69 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 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 34°. There are a spread of Ta–O bond distances ranging from 1.98–2.01 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 38°. There are a spread of Ta–O bond distances ranging from 1.95–2.24 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 one Y3+ and two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Y3+ and two equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Y3+ and two equivalent Ta5+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Y3+ and two equivalent Ta5+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Y3+ and two Ta5+ atoms.

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Materials Data on HoTa7O19 by Materials Project

HoTa7O19 crystallizes in the hexagonal P-6c2 space group. The structure is three-dimensional. Ho3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are six shorter (2.40 Å) and two longer (2.63 Å) Ho–O bond lengths. There are two inequivalent Ta5+ sites. In the first 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 1.93–2.46 Å. In the second Ta5+ site, Ta5+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Ta–O bond lengths are 2.01 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ho3+ and two Ta5+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three equivalent Ta5+ atoms. 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 3-coordinate geometry to one Ho3+ and three equivalent Ta5+ atoms.

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Materials Data on Ta2Be2O5 by Materials Project

Be2Ta2O5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Be2+ is bonded to five O2- atoms to form distorted BeO5 square pyramids that share corners with five equivalent BeO5 square pyramids and faces with four equivalent TaO12 cuboctahedra. There is one shorter (1.58 Å) and four longer (1.80 Å) Be–O bond length. There are two inequivalent Ta3+ sites. In the first Ta3+ site, Ta3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Ta–O bond lengths are 2.19 Å. In the second Ta3+ site, Ta3+ is bonded to twelve O2- atoms to form TaO12 cuboctahedra that share corners with four equivalent TaO12 cuboctahedra, faces with four equivalent TaO12 cuboctahedra, and faces with eight equivalent BeO5 square pyramids. There are four shorter (2.50 Å) and eight longer (2.61 Å) Ta–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Be2+ and four Ta3+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Be2+ and four equivalent Ta3+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Ta2Se3 by Materials Project

Ta2Se3 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Ta3+ sites. In the first Ta3+ site, Ta3+ is bonded to six Se2- atoms to form edge-sharing TaSe6 octahedra. There are a spread of Ta–Se bond distances ranging from 2.53–2.75 Å. In the second Ta3+ site, Ta3+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Ta–Se bond distances ranging from 2.58–3.03 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Ta3+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to five Ta3+ atoms. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to four Ta3+ atoms.

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Materials Data on TaCuO4 by Materials Project

TaCuO4 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 in a 6-coordinate geometry to six O2- atoms. There are a spread of Ta–O bond distances ranging from 1.85–2.55 Å. In the second Ta5+ site, Ta5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Ta–O bond distances ranging from 1.81–1.94 Å. There are two inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.83 Å) and two longer (1.86 Å) Cu–O bond length. In the second Cu3+ site, Cu3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.83–2.33 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Ta5+ and one Cu3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ta5+ and two equivalent Cu3+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Ta5+ and one Cu3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ta5+ and one Cu3+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ta5+ and one Cu3+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to two Ta5+ and one Cu3+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Ta5+ and one Cu3+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ta5+ and one Cu3+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Ca2Ta2CuO8 by Materials Project

Ca2Ta2CuO8 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.24–2.57 Å. In the second Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.25–2.83 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form distorted edge-sharing TaO6 octahedra. There are a spread of Ta–O bond distances ranging from 1.88–2.27 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form distorted edge-sharing TaO6 octahedra. There are a spread of Ta–O bond distances ranging from 1.87–2.28 Å. Cu2+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.88–2.20 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ta5+ and one Cu2+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ta5+ and one Cu2+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ta5+ and one Cu2+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ta5+ and one Cu2+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Ta5+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two Ta5+ atoms. In the seventh O2- site, O2- is bonded to three Ca2+ and one Ta5+ atom to form a mixture of distorted edge and corner-sharing OCa3Ta trigonal pyramids. In the eighth O2- site, O2- is bonded to three Ca2+ and one Ta5+ atom to form a mixture of distorted edge and corner-sharing OCa3Ta trigonal pyramids.

36 MATERIALS SCIENCE↗
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Materials Data on Sr2TaCu2O7 by Materials Project

Sr2TaCu2O7 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one Sr2TaCu2O7 sheet oriented in the (0, 0, 1) direction. there are four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.34–3.23 Å. In the second Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.35–3.23 Å. In the third Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.35–3.23 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.34–3.23 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to four O2- atoms to form corner-sharing TaO4 tetrahedra. There are a spread of Ta–O bond distances ranging from 1.81–1.97 Å. In the second Ta5+ site, Ta5+ is bonded to four O2- atoms to form corner-sharing TaO4 tetrahedra. There are a spread of Ta–O bond distances ranging from 1.81–1.97 Å. There are four inequivalent Cu+2.50+ sites. In the first Cu+2.50+ site, Cu+2.50+ is bonded in a square co-planar geometry to four O2- atoms. There is one shorter (1.96 Å) and three longer (1.97 Å) Cu–O bond length. In the second Cu+2.50+ site, Cu+2.50+ is bonded in a square co-planar geometry to four O2- atoms. There is one shorter (1.96 Å) and three longer (1.97 Å) Cu–O bond length. In the third Cu+2.50+ site, Cu+2.50+ is bonded in a square co-planar geometry to four O2- atoms. There is three shorter (1.96 Å) and one longer (1.97 Å) Cu–O bond length. In the fourth Cu+2.50+ site, Cu+2.50+ is bonded in a square co-planar geometry to four O2- atoms. There is three shorter (1.96 Å) and one longer (1.97 Å) Cu–O bond length. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two Sr2+ and two Ta5+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two Sr2+ and two Ta5+ atoms. In the third O2- site, O2- is bonded in a distorted see-saw-like geometry to two Sr2+ and two Cu+2.50+ atoms. In the fourth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Sr2+ and two Cu+2.50+ atoms. In the fifth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Sr2+ and two Cu+2.50+ atoms. In the sixth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Sr2+ and two Cu+2.50+ atoms. In the seventh O2- site, O2- is bonded in a distorted see-saw-like geometry to two Sr2+ and two Cu+2.50+ atoms. In the eighth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Sr2+ and two Cu+2.50+ atoms. In the ninth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Sr2+ and two Cu+2.50+ atoms. In the tenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Sr2+ and two Cu+2.50+ atoms. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to two Sr2+ and one Ta5+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to two Sr2+ and one Ta5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Sr2+ and one Ta5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Sr2+ and one Ta5+ atom.

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Materials Data on HfTaNO3 by Materials Project

HfTaO3N crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. Hf4+ is bonded in a 8-coordinate geometry to two equivalent N3- and six O2- atoms. Both Hf–N bond lengths are 2.40 Å. There are a spread of Hf–O bond distances ranging from 2.03–2.53 Å. Ta5+ is bonded in a 8-coordinate geometry to two equivalent N3- and six O2- atoms. Both Ta–N bond lengths are 2.00 Å. There are a spread of Ta–O bond distances ranging from 2.02–2.48 Å. N3- is bonded in a 2-coordinate geometry to two equivalent Hf4+ and two equivalent Ta5+ atoms. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Hf4+ and two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Hf4+ and two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Hf4+ and two equivalent Ta5+ atoms.

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Materials Data on Ta4C3 by Materials Project

Ta4C3 crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. there are two inequivalent Ta3+ sites. In the first Ta3+ site, Ta3+ is bonded in a square co-planar geometry to four equivalent C4- atoms. All Ta–C bond lengths are 2.22 Å. In the second Ta3+ site, Ta3+ is bonded to six equivalent C4- atoms to form corner-sharing TaC6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ta–C bond lengths are 2.22 Å. C4- is bonded to six Ta3+ atoms to form a mixture of edge and corner-sharing CTa6 octahedra. The corner-sharing octahedral tilt angles are 0°.

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Materials Data on Na2Ta2O5 by Materials Project

Na2Ta2O5 crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. Na1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Na–O bond distances ranging from 2.59–3.07 Å. There are two inequivalent Ta4+ sites. In the first Ta4+ site, Ta4+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of Ta–O bond distances ranging from 1.99–2.02 Å. In the second Ta4+ site, Ta4+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is three shorter (1.95 Å) and one longer (1.96 Å) Ta–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Na1+ and two equivalent Ta4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Na1+ and two Ta4+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four equivalent Na1+ and two equivalent Ta4+ atoms.

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DOE OSTI2020

Materials Data on K2Ta2O5 by Materials Project

K2Ta2O5 crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. K1+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.79–2.96 Å. There are two inequivalent Ta4+ sites. In the first Ta4+ site, Ta4+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are four shorter (2.03 Å) and two longer (2.05 Å) Ta–O bond lengths. In the second Ta4+ site, Ta4+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.95 Å) and two longer (1.98 Å) Ta–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent K1+ and two equivalent Ta4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent K1+ and two Ta4+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four equivalent K1+ and two equivalent Ta4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2Ta2O5 by Materials Project

Rb2Ta2O5 crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. Rb1+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 2.85–2.99 Å. There are two inequivalent Ta4+ sites. In the first Ta4+ site, Ta4+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Ta–O bond distances ranging from 2.04–2.11 Å. In the second Ta4+ site, Ta4+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Ta–O bond distances ranging from 1.94–1.98 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Rb1+ and two equivalent Ta4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Rb1+ and two Ta4+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four equivalent Rb1+ and two equivalent Ta4+ atoms.

36 MATERIALS SCIENCE↗