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DOE OSTI2020

Materials Data on TaCl4F by Materials Project

TaCl4F crystallizes in the tetragonal I-4 space group. The structure is zero-dimensional and consists of two TaCl4F clusters. Ta5+ is bonded to four Cl1- and two equivalent F1- atoms to form corner-sharing TaCl4F2 octahedra. The corner-sharing octahedral tilt angles are 9°. There are two shorter (2.27 Å) and two longer (2.32 Å) Ta–Cl bond lengths. Both Ta–F bond lengths are 2.11 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta5+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta5+ atom. F1- is bonded in a linear geometry to two equivalent Ta5+ atoms.

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Materials Data on ThTa2O7 by Materials Project

ThTa2O7 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Th4+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Th–O bond distances ranging from 2.40–2.85 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form distorted TaO6 octahedra that share corners with two equivalent TaO6 octahedra, a cornercorner with one TaO7 pentagonal bipyramid, an edgeedge with one TaO6 octahedra, and an edgeedge with one TaO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 22°. There are a spread of Ta–O bond distances ranging from 1.93–2.12 Å. In the second Ta5+ site, Ta5+ is bonded to seven O2- atoms to form 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 an edgeedge with one TaO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 39°. There are a spread of Ta–O bond distances ranging from 1.98–2.21 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ta5+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Th4+ and two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Th4+ and two equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Th4+ and two equivalent Ta5+ atoms. In the fifth O2- site, O2- is bonded to three equivalent Th4+ and one Ta5+ atom to form a mixture of distorted edge and corner-sharing OTh3Ta tetrahedra. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Th4+ and one Ta5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Th4+ and two Ta5+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on NdTa3O9 by Materials Project

NdTa3O9 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.46–2.54 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 28–48°. There are a spread of Ta–O bond distances ranging from 1.86–2.21 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 28–48°. There are a spread of Ta–O bond distances ranging from 1.96–2.04 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+ and two equivalent Ta5+ atoms. 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 one Nd3+ and two equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Nd3+ and two equivalent Ta5+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+ and two Ta5+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ta5+ atoms.

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Materials Data on Ta7Cu3O19 by Materials Project

Cu3Ta7O19 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are two inequivalent Ta5+ sites. In the first 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 three equivalent TaO7 pentagonal bipyramids, and edges with four equivalent TaO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 45°. There are a spread of Ta–O bond distances ranging from 1.92–2.46 Å. In the second Ta5+ site, Ta5+ is bonded to six equivalent O2- atoms to form corner-sharing TaO6 octahedra. All Ta–O bond lengths are 2.02 Å. Cu1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.89 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ta5+ and one Cu1+ atom. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Ta5+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three equivalent Ta5+ atoms.

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Materials Data on TaI2O by Materials Project

TaOI2 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two TaOI2 sheets oriented in the (1, 0, 0) direction. Ta4+ is bonded in a distorted linear geometry to two equivalent O2- and four I1- atoms. Both Ta–O bond lengths are 1.95 Å. There are two shorter (2.79 Å) and two longer (2.91 Å) Ta–I bond lengths. O2- is bonded in a linear geometry to two equivalent Ta4+ atoms. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted water-like geometry to two equivalent Ta4+ atoms. In the second I1- site, I1- is bonded in a 2-coordinate geometry to two equivalent Ta4+ atoms.

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Materials Data on Ta3SeI7 by Materials Project

Ta3SeI7 crystallizes in the hexagonal P6_3mc space group. The structure is two-dimensional and consists of two Ta3SeI7 sheets oriented in the (0, 0, 1) direction. Ta3+ is bonded to one Se2- and five I1- atoms to form distorted edge-sharing TaSeI5 octahedra. The Ta–Se bond length is 2.55 Å. There are a spread of Ta–I bond distances ranging from 2.75–3.05 Å. Se2- is bonded in a 3-coordinate geometry to three equivalent Ta3+ atoms. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a water-like geometry to two equivalent Ta3+ atoms. In the second I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ta3+ atoms. In the third I1- site, I1- is bonded in a 2-coordinate geometry to two equivalent Ta3+ atoms.

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Materials Data on Ta3TeI7 by Materials Project

Ta3TeI7 crystallizes in the hexagonal P6_3mc space group. The structure is two-dimensional and consists of two Ta3TeI7 sheets oriented in the (0, 0, 1) direction. Ta3+ is bonded to one Te2- and five I1- atoms to form distorted edge-sharing TaTeI5 octahedra. The Ta–Te bond length is 2.74 Å. There are a spread of Ta–I bond distances ranging from 2.76–3.06 Å. Te2- is bonded in a 12-coordinate geometry to three equivalent Ta3+ atoms. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a water-like geometry to two equivalent Ta3+ atoms. In the second I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ta3+ atoms. In the third I1- site, I1- is bonded in a 2-coordinate geometry to two equivalent Ta3+ atoms.

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Materials Data on TaSe3 by Materials Project

TaSe3 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one TaSe3 sheet oriented in the (1, 0, -1) direction. there are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded in a 8-coordinate geometry to eight Se+1.67- atoms. There are a spread of Ta–Se bond distances ranging from 2.65–2.84 Å. In the second Ta5+ site, Ta5+ is bonded in a 8-coordinate geometry to eight Se+1.67- atoms. There are a spread of Ta–Se bond distances ranging from 2.63–2.78 Å. There are six inequivalent Se+1.67- sites. In the first Se+1.67- site, Se+1.67- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ta5+ atoms. In the second Se+1.67- site, Se+1.67- is bonded in a distorted trigonal non-coplanar geometry to three Ta5+ atoms. In the third Se+1.67- site, Se+1.67- is bonded in a distorted L-shaped geometry to two equivalent Ta5+ atoms. In the fourth Se+1.67- site, Se+1.67- is bonded in a distorted L-shaped geometry to two equivalent Ta5+ atoms. In the fifth Se+1.67- site, Se+1.67- is bonded in a 2-coordinate geometry to two equivalent Ta5+ atoms. In the sixth Se+1.67- site, Se+1.67- is bonded to four Ta5+ atoms to form a mixture of distorted corner and edge-sharing SeTa4 tetrahedra.

36 MATERIALS SCIENCE↗
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Materials Data on Ta2Bi4O11 by Materials Project

Bi4Ta2O11 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 three equivalent TaO6 octahedra, a cornercorner with one BiO7 pentagonal bipyramid, a cornercorner with one BiO6 pentagonal pyramid, an edgeedge with one BiO7 pentagonal bipyramid, and an edgeedge with one BiO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 14–31°. There are a spread of Ta–O bond distances ranging from 1.93–2.11 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with three equivalent TaO6 octahedra, a cornercorner with one BiO7 pentagonal bipyramid, a cornercorner with one BiO6 pentagonal pyramid, and an edgeedge with one BiO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 14–31°. There are a spread of Ta–O bond distances ranging from 1.94–2.11 Å. There are four inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to seven O2- atoms to form distorted BiO7 pentagonal bipyramids that share corners with two TaO6 octahedra, a cornercorner with one BiO6 pentagonal pyramid, an edgeedge with one TaO6 octahedra, edges with two equivalent BiO7 pentagonal bipyramids, and an edgeedge with one BiO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Bi–O bond distances ranging from 2.35–2.69 Å. In the second Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.33–2.58 Å. In the third Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.11–2.69 Å. In the fourth Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 pentagonal pyramids that share corners with two TaO6 octahedra, a cornercorner with one BiO7 pentagonal bipyramid, edges with two TaO6 octahedra, and an edgeedge with one BiO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 34–37°. There are a spread of Bi–O bond distances ranging from 2.13–2.72 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded to four Bi3+ atoms to form distorted OBi4 tetrahedra that share corners with six OTaBi3 tetrahedra and edges with two OBi4 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ta5+ and three Bi3+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Ta5+ and two Bi3+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ta5+ and two Bi3+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Ta5+ and three Bi3+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Ta5+ and three Bi3+ atoms. In the seventh O2- site, O2- is bonded to one Ta5+ and three Bi3+ atoms to form a mixture of distorted edge and corner-sharing OTaBi3 tetrahedra. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ta5+ and one Bi3+ atom. In the ninth O2- site, O2- is bonded in a linear geometry to two Ta5+ atoms. In the tenth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ta5+ and one Bi3+ atom.

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Materials Data on RbTaO3 by Materials Project

RbTaO3 is Pb(Zr_(1-x)Ti_x)O3-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.69–3.15 Å. In the second Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.81 Å) and two longer (2.88 Å) Rb–O bond lengths. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Ta–O bond distances ranging from 1.94–2.08 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Ta–O bond distances ranging from 1.83–2.35 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Rb1+ and three Ta5+ atoms to form distorted edge-sharing ORbTa3 trigonal pyramids. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Rb1+ and two Ta5+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one Ta5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+ and two Ta5+ atoms.

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Materials Data on CaTa4O11 by Materials Project

CaTa4O11 crystallizes in the hexagonal P6_322 space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are six shorter (2.48 Å) and two longer (2.68 Å) Ca–O bond lengths. 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 2.00 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 1.98–2.50 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and three equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two Ta5+ atoms.

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Materials Data on KTaS5 by Materials Project

KTaS5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 10-coordinate geometry to ten S+1.20- atoms. There are a spread of K–S bond distances ranging from 3.34–3.80 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine S+1.20- atoms. There are a spread of K–S bond distances ranging from 3.30–3.64 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded in a 8-coordinate geometry to eight S+1.20- atoms. There are a spread of Ta–S bond distances ranging from 2.46–2.67 Å. In the second Ta5+ site, Ta5+ is bonded in a 8-coordinate geometry to eight S+1.20- atoms. There are a spread of Ta–S bond distances ranging from 2.48–2.66 Å. There are ten inequivalent S+1.20- sites. In the first S+1.20- site, S+1.20- is bonded in a 2-coordinate geometry to two K1+, two equivalent Ta5+, and one S+1.20- atom. The S–S bond length is 2.07 Å. In the second S+1.20- site, S+1.20- is bonded in a 4-coordinate geometry to two equivalent K1+ and two equivalent Ta5+ atoms. In the third S+1.20- site, S+1.20- is bonded in a 2-coordinate geometry to two equivalent K1+ and two equivalent Ta5+ atoms. In the fourth S+1.20- site, S+1.20- is bonded in a 2-coordinate geometry to two K1+, two equivalent Ta5+, and one S+1.20- atom. The S–S bond length is 2.07 Å. In the fifth S+1.20- site, S+1.20- is bonded in a 1-coordinate geometry to two K1+, one Ta5+, and one S+1.20- atom. The S–S bond length is 2.09 Å. In the sixth S+1.20- site, S+1.20- is bonded in a 2-coordinate geometry to one K1+, two equivalent Ta5+, and one S+1.20- atom. The S–S bond length is 2.09 Å. In the seventh S+1.20- site, S+1.20- is bonded in a 1-coordinate geometry to two equivalent K1+, one Ta5+, and one S+1.20- atom. In the eighth S+1.20- site, S+1.20- is bonded in a 2-coordinate geometry to two K1+, two equivalent Ta5+, and one S+1.20- atom. In the ninth S+1.20- site, S+1.20- is bonded in a 1-coordinate geometry to two equivalent K1+, one Ta5+, and one S+1.20- atom. In the tenth S+1.20- site, S+1.20- is bonded in a 4-coordinate geometry to two K1+, one Ta5+, and one S+1.20- atom.

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Materials Data on Ta2Te2O9 by Materials Project

Ta2Te2O9 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 corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–30°. There are a spread of Ta–O bond distances ranging from 1.92–2.13 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 0–30°. There are a spread of Ta–O bond distances ranging from 1.92–2.06 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.88–1.92 Å. In the second Te4+ site, Te4+ is bonded in a 4-coordinate geometry to three O2- atoms. There is two shorter (1.89 Å) and one longer (1.92 Å) Te–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ta5+ and one Te4+ atom. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Ta5+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ta5+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ta5+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Ta5+ and one Te4+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Ta5+ and one Te4+ atom. In the eighth O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ta5+ and one Te4+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ta5+ atoms.

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Materials Data on Na2Ta4O11 by Materials Project

Na2Ta4O11 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.48–2.75 Å. There are two inequivalent Ta5+ sites. In the first 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 45°. There are a spread of Ta–O bond distances ranging from 1.98–2.45 Å. In the second 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. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two Ta5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+ and three equivalent Ta5+ atoms.

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Materials Data on Ta2MnO6 by Materials Project

MnTa2O6 is zeta iron carbide-derived structured and 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 MnO6 octahedra, corners with six TaO6 octahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 43–53°. There are a spread of Ta–O bond distances ranging from 1.96–2.05 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 six equivalent MnO6 octahedra, and edges with two equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 43–58°. There are a spread of Ta–O bond distances ranging from 1.96–2.08 Å. Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with eight TaO6 octahedra and edges with two equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of Mn–O bond distances ranging from 2.09–2.36 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ta5+ and one Mn2+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Ta5+ and one Mn2+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ta5+ and one Mn2+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ta5+ and one Mn2+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ta5+ and one Mn2+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Ta5+ and one Mn2+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Li3TaO4 by Materials Project

Li3TaO4 is Caswellsilverite-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with four equivalent LiO6 octahedra, edges with four equivalent TaO6 octahedra, and edges with eight equivalent LiO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.06 Å) and two longer (2.42 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with four TaO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–13°. There are four shorter (2.08 Å) and two longer (2.18 Å) Li–O bond lengths. 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 LiO6 octahedra, corners with four equivalent TaO6 octahedra, and edges with twelve LiO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (1.94 Å) and four longer (2.06 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 LiO6 octahedra, corners with four equivalent TaO6 octahedra, and edges with twelve LiO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (1.94 Å) and four longer (2.06 Å) Ta–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and two equivalent Ta5+ atoms to form a mixture of corner and edge-sharing OLi4Ta2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to five Li1+ and one Ta5+ atom to form distorted OLi5Ta octahedra that share corners with six equivalent OLi5Ta octahedra and edges with twelve OLi4Ta2 octahedra. The corner-sharing octahedra tilt angles range from 0–13°. In the third O2- site, O2- is bonded to four Li1+ and two equivalent Ta5+ atoms to form OLi4Ta2 octahedra that share corners with six OLi4Ta2 octahedra and edges with twelve OLi5Ta octahedra. The corner-sharing octahedral tilt angles are 0°. Both O–Li bond lengths are 2.06 Å.

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DOE OSTI2020

Materials Data on SrLiTa2O6F by Materials Project

LiSrTa2O6F crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Li1+ is bonded in a distorted linear geometry to six O2- and two equivalent F1- atoms. All Li–O bond lengths are 2.72 Å. Both Li–F bond lengths are 2.14 Å. Sr2+ is bonded to six O2- and two equivalent F1- atoms to form SrO6F2 hexagonal bipyramids that share edges with two equivalent SrO6F2 hexagonal bipyramids and edges with six TaO6 octahedra. All Sr–O bond lengths are 2.66 Å. Both Sr–F bond lengths are 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 six TaO6 octahedra and edges with four equivalent SrO6F2 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 41–44°. There is four shorter (1.99 Å) and two 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 edges with two equivalent SrO6F2 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 38–41°. There is two shorter (1.99 Å) and four longer (2.00 Å) Ta–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Sr2+, and two Ta5+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Li1+ and two equivalent Ta5+ atoms. F1- is bonded to two equivalent Li1+ and two equivalent Sr2+ atoms to form corner-sharing FSr2Li2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiCaTa2O6F by Materials Project

LiCaTa2O6F crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Li1+ is bonded to six O2- and two equivalent F1- atoms to form distorted LiO6F2 hexagonal bipyramids that share edges with two equivalent LiO6F2 hexagonal bipyramids, edges with four equivalent CaO6F2 hexagonal bipyramids, and edges with six TaO6 octahedra. There are two shorter (2.67 Å) and four longer (2.68 Å) Li–O bond lengths. Both Li–F bond lengths are 2.22 Å. Ca2+ is bonded to six O2- and two equivalent F1- atoms to form distorted CaO6F2 hexagonal bipyramids that share edges with two equivalent CaO6F2 hexagonal bipyramids, edges with four equivalent LiO6F2 hexagonal bipyramids, and edges with six TaO6 octahedra. There are four shorter (2.61 Å) and two longer (2.62 Å) Ca–O bond lengths. Both Ca–F bond lengths are 2.31 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, edges with two equivalent CaO6F2 hexagonal bipyramids, and edges with four equivalent LiO6F2 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 40–43°. There is two shorter (1.98 Å) and four longer (1.99 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, edges with two equivalent LiO6F2 hexagonal bipyramids, and edges with four equivalent CaO6F2 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 43–46°. There is four shorter (1.98 Å) and two longer (1.99 Å) Ta–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Ca2+, and two Ta5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Li1+ 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. F1- is bonded to two equivalent Li1+ and two equivalent Ca2+ atoms to form corner-sharing FLi2Ca2 tetrahedra.

36 MATERIALS SCIENCE↗