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DOE OSTI2020

Materials Data on Ta4SeS by Materials Project

Ta2SeTa2S crystallizes in the tetragonal P4mm space group. The structure is two-dimensional and consists of one Ta2S sheet oriented in the (0, 0, 1) direction and one Ta2Se sheet oriented in the (0, 0, 1) direction. In the Ta2S sheet, there are two inequivalent Ta sites. In the first Ta site, Ta is bonded in a 4-coordinate geometry to four equivalent S atoms. All Ta–S bond lengths are 2.56 Å. In the second Ta site, Ta is bonded in a distorted single-bond geometry to one S atom. The Ta–S bond length is 2.66 Å. S is bonded in a distorted pentagonal planar geometry to five Ta atoms. In the Ta2Se sheet, there are two inequivalent Ta sites. In the first Ta site, Ta is bonded in a 4-coordinate geometry to four equivalent Se atoms. All Ta–Se bond lengths are 2.69 Å. In the second Ta site, Ta is bonded in a 1-coordinate geometry to one Se atom. The Ta–Se bond length is 2.91 Å. Se is bonded in a 5-coordinate geometry to five Ta atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta5Ga2Sn by Materials Project

Ta5SnGa2 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Ta sites. In the first Ta site, Ta is bonded in a 7-coordinate geometry to one Ta, four equivalent Ga, and two equivalent Sn atoms. The Ta–Ta bond length is 2.77 Å. There are a spread of Ta–Ga bond distances ranging from 2.73–3.01 Å. Both Ta–Sn bond lengths are 2.89 Å. In the second Ta site, Ta is bonded in a 6-coordinate geometry to two equivalent Ta and four equivalent Ga atoms. Both Ta–Ta bond lengths are 2.67 Å. All Ta–Ga bond lengths are 2.79 Å. Ga is bonded in a 10-coordinate geometry to ten Ta atoms. Sn is bonded in a 10-coordinate geometry to eight equivalent Ta and two equivalent Sn atoms. Both Sn–Sn bond lengths are 2.67 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2Ta3(SO4)2 by Materials Project

La2Ta3S2O8 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to two S2- and seven O2- atoms. There are one shorter (3.06 Å) and one longer (3.10 Å) La–S bond lengths. There are a spread of La–O bond distances ranging from 2.47–2.69 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to two S2- and seven O2- atoms. There are one shorter (2.89 Å) and one longer (3.11 Å) La–S bond lengths. There are a spread of La–O bond distances ranging from 2.48–2.66 Å. There are two inequivalent Ta+4.67+ sites. In the first Ta+4.67+ site, Ta+4.67+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ta–O bond distances ranging from 1.86–2.33 Å. In the second Ta+4.67+ site, Ta+4.67+ is bonded in a 6-coordinate geometry to four S2- and two equivalent O2- atoms. There are two shorter (2.46 Å) and two longer (2.72 Å) Ta–S bond lengths. Both Ta–O bond lengths are 1.99 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to two La3+ and two equivalent Ta+4.67+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to two La3+ and two equivalent Ta+4.67+ atoms. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one La3+ and two equivalent Ta+4.67+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two La3+ and one Ta+4.67+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Ta+4.67+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two La3+ and two equivalent Ta+4.67+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one La3+ and two equivalent Ta+4.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Ta3N5 by Materials Project

Li2Ta3N5 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six N3- atoms to form LiN6 octahedra that share corners with three LiN6 octahedra, corners with three TaN6 octahedra, edges with four LiN6 octahedra, and edges with eight TaN6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are a spread of Li–N bond distances ranging from 2.11–2.37 Å. In the second Li1+ site, Li1+ is bonded to six N3- atoms to form LiN6 octahedra that share corners with three LiN6 octahedra, corners with three TaN6 octahedra, edges with two LiN6 octahedra, and edges with ten TaN6 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. There are a spread of Li–N bond distances ranging from 2.11–2.25 Å. There are three inequivalent Ta+4.33+ sites. In the first Ta+4.33+ site, Ta+4.33+ is bonded to six N3- atoms to form TaN6 octahedra that share corners with two LiN6 octahedra, corners with four TaN6 octahedra, edges with five TaN6 octahedra, and edges with seven LiN6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are a spread of Ta–N bond distances ranging from 2.07–2.20 Å. In the second Ta+4.33+ site, Ta+4.33+ is bonded to six N3- atoms to form TaN6 octahedra that share corners with two LiN6 octahedra, corners with four TaN6 octahedra, edges with six LiN6 octahedra, and edges with six TaN6 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Ta–N bond distances ranging from 2.07–2.25 Å. In the third Ta+4.33+ site, Ta+4.33+ is bonded to six N3- atoms to form TaN6 octahedra that share corners with two LiN6 octahedra, corners with four TaN6 octahedra, edges with five equivalent LiN6 octahedra, and edges with seven TaN6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Ta–N bond distances ranging from 2.12–2.22 Å. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded to three Li1+ and three Ta+4.33+ atoms to form a mixture of edge and corner-sharing NLi3Ta3 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. In the second N3- site, N3- is bonded to three equivalent Li1+ and three Ta+4.33+ atoms to form a mixture of edge and corner-sharing NLi3Ta3 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. In the third N3- site, N3- is bonded to two equivalent Li1+ and four Ta+4.33+ atoms to form a mixture of edge and corner-sharing NLi2Ta4 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. In the fourth N3- site, N3- is bonded to two equivalent Li1+ and four Ta+4.33+ atoms to form NLi2Ta4 octahedra that share corners with six NLi3Ta3 octahedra and edges with twelve NLi2Ta4 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. In the fifth N3- site, N3- is bonded to two Li1+ and four Ta+4.33+ atoms to form NLi2Ta4 octahedra that share corners with six NLi3Ta3 octahedra and edges with twelve NLi2Ta4 octahedra. The corner-sharing octahedra tilt angles range from 2–7°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta2CN by Materials Project

Ta2CN is Caswellsilverite-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. there are three inequivalent Ta+3.50+ sites. In the first Ta+3.50+ site, Ta+3.50+ is bonded to three equivalent C4- and three equivalent N3- atoms to form a mixture of edge and corner-sharing TaC3N3 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are one shorter (2.16 Å) and two longer (2.23 Å) Ta–C bond lengths. There are two shorter (2.23 Å) and one longer (2.33 Å) Ta–N bond lengths. In the second Ta+3.50+ site, Ta+3.50+ is bonded to three equivalent C4- and three equivalent N3- atoms to form a mixture of edge and corner-sharing TaC3N3 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are one shorter (2.16 Å) and two longer (2.23 Å) Ta–C bond lengths. There are two shorter (2.23 Å) and one longer (2.33 Å) Ta–N bond lengths. In the third Ta+3.50+ site, Ta+3.50+ is bonded to three equivalent C4- and three equivalent N3- atoms to form a mixture of edge and corner-sharing TaC3N3 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are one shorter (2.16 Å) and two longer (2.23 Å) Ta–C bond lengths. There are two shorter (2.23 Å) and one longer (2.33 Å) Ta–N bond lengths. C4- is bonded to six Ta+3.50+ atoms to form CTa6 octahedra that share corners with two equivalent NTa6 octahedra, corners with four equivalent CTa6 octahedra, edges with four equivalent CTa6 octahedra, and edges with eight equivalent NTa6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. N3- is bonded to six Ta+3.50+ atoms to form NTa6 octahedra that share corners with two equivalent CTa6 octahedra, corners with four equivalent NTa6 octahedra, edges with four equivalent NTa6 octahedra, and edges with eight equivalent CTa6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaPd3 by Materials Project

Pd3Ta is Uranium Silicide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Ta sites. In the first Ta site, Ta is bonded to twelve Pd atoms to form TaPd12 cuboctahedra that share corners with twelve TaPd12 cuboctahedra, edges with eighteen PdTa4Pd8 cuboctahedra, faces with six equivalent TaPd12 cuboctahedra, and faces with twelve PdTa4Pd8 cuboctahedra. There are six shorter (2.78 Å) and six longer (2.82 Å) Ta–Pd bond lengths. In the second Ta site, Ta is bonded to twelve Pd atoms to form TaPd12 cuboctahedra that share corners with six equivalent PdTa4Pd8 cuboctahedra, corners with nine TaPd12 cuboctahedra, edges with nine PdTa4Pd8 cuboctahedra, faces with three equivalent PdTa4Pd8 cuboctahedra, and faces with seven TaPd12 cuboctahedra. There are a spread of Ta–Pd bond distances ranging from 2.76–2.98 Å. In the third Ta site, Ta is bonded to twelve Pd atoms to form TaPd12 cuboctahedra that share corners with six equivalent TaPd12 cuboctahedra, corners with six equivalent PdTa4Pd8 cuboctahedra, edges with twelve PdTa4Pd8 cuboctahedra, faces with eight TaPd12 cuboctahedra, and faces with nine PdTa4Pd8 cuboctahedra. There are six shorter (2.78 Å) and six longer (2.81 Å) Ta–Pd bond lengths. There are four inequivalent Pd sites. In the first Pd site, Pd is bonded to four Ta and eight Pd atoms to form distorted PdTa4Pd8 cuboctahedra that share corners with six equivalent PdTa4Pd8 cuboctahedra, edges with eight TaPd12 cuboctahedra, edges with twelve PdTa4Pd8 cuboctahedra, faces with four TaPd12 cuboctahedra, and faces with fourteen PdTa4Pd8 cuboctahedra. Both Pd–Ta bond lengths are 2.81 Å. There are a spread of Pd–Pd bond distances ranging from 2.77–2.82 Å. In the second Pd site, Pd is bonded to four Ta and eight Pd atoms to form distorted PdTa4Pd8 cuboctahedra that share corners with four TaPd12 cuboctahedra, corners with ten equivalent PdTa4Pd8 cuboctahedra, edges with six TaPd12 cuboctahedra, edges with eight PdTa4Pd8 cuboctahedra, faces with four TaPd12 cuboctahedra, and faces with ten PdTa4Pd8 cuboctahedra. There are a spread of Pd–Pd bond distances ranging from 2.78–2.82 Å. In the third Pd site, Pd is bonded in a distorted see-saw-like geometry to four Ta and two equivalent Pd atoms. In the fourth Pd site, Pd is bonded to four Ta and eight Pd atoms to form distorted PdTa4Pd8 cuboctahedra that share corners with six equivalent PdTa4Pd8 cuboctahedra, edges with eight TaPd12 cuboctahedra, edges with twelve PdTa4Pd8 cuboctahedra, faces with four TaPd12 cuboctahedra, and faces with fourteen PdTa4Pd8 cuboctahedra. There are one shorter (2.77 Å) and one longer (2.80 Å) Pd–Pd bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr2Ta3(SeO4)2 by Materials Project

Pr2Ta3Se2O8 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to two Se2- and seven O2- atoms. There are one shorter (3.09 Å) and one longer (3.10 Å) Pr–Se bond lengths. There are a spread of Pr–O bond distances ranging from 2.53–2.61 Å. In the second Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to two Se2- and seven O2- atoms. There are one shorter (2.96 Å) and one longer (3.07 Å) Pr–Se bond lengths. There are a spread of Pr–O bond distances ranging from 2.50–2.64 Å. There are two inequivalent Ta+4.67+ sites. In the first Ta+4.67+ site, Ta+4.67+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ta–O bond distances ranging from 1.85–2.38 Å. In the second Ta+4.67+ site, Ta+4.67+ is bonded in a 6-coordinate geometry to four Se2- and two equivalent O2- atoms. There are two shorter (2.57 Å) and two longer (2.76 Å) Ta–Se bond lengths. Both Ta–O bond lengths are 2.00 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 2-coordinate geometry to two Pr3+ and two equivalent Ta+4.67+ atoms. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to two Pr3+ and two equivalent Ta+4.67+ atoms. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Pr3+ and two equivalent Ta+4.67+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Pr3+ and one Ta+4.67+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Pr3+ and two Ta+4.67+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Pr3+ and two equivalent Ta+4.67+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Pr3+ and two equivalent Ta+4.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3Li2Ta6(PO8)3 by Materials Project

K3Li2Ta6(PO8)3 crystallizes in the trigonal R3 space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.97–3.44 Å. There are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are three shorter (2.02 Å) and three longer (2.40 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are three shorter (2.02 Å) and three longer (2.41 Å) Li–O bond lengths. There are two inequivalent Ta+4.67+ sites. In the first Ta+4.67+ site, Ta+4.67+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with four TaO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 5–36°. There are a spread of Ta–O bond distances ranging from 1.92–2.26 Å. In the second Ta+4.67+ site, Ta+4.67+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with four TaO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 5–36°. There are a spread of Ta–O bond distances ranging from 1.91–2.28 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TaO6 octahedra. The corner-sharing octahedra tilt angles range from 41–42°. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+ and two Ta+4.67+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two Ta+4.67+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Ta+4.67+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Li1+, and two equivalent Ta+4.67+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Ta+4.67+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ta+4.67+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Li1+, one Ta+4.67+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Li1+, and two equivalent Ta+4.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaTa2NO5 by Materials Project

LaTa2NO5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to one N3- and seven O2- atoms. The La–N bond length is 2.52 Å. There are a spread of La–O bond distances ranging from 2.42–2.66 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to one N3- and seven O2- atoms. The La–N bond length is 2.52 Å. There are a spread of La–O bond distances ranging from 2.52–2.61 Å. In the third La3+ site, La3+ is bonded in a 8-coordinate geometry to one N3- and seven O2- atoms. The La–N bond length is 2.59 Å. There are a spread of La–O bond distances ranging from 2.46–2.67 Å. In the fourth La3+ site, La3+ is bonded in a 8-coordinate geometry to one N3- and seven O2- atoms. The La–N bond length is 2.55 Å. There are a spread of La–O bond distances ranging from 2.43–2.71 Å. There are eight inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to one N3- and five O2- atoms to form TaNO5 octahedra that share corners with four TaNO5 octahedra and an edgeedge with one TaN2O4 octahedra. The corner-sharing octahedra tilt angles range from 28–46°. The Ta–N bond length is 1.98 Å. There are a spread of Ta–O bond distances ranging from 1.96–2.15 Å. In the second Ta5+ site, Ta5+ is bonded to one N3- and five O2- atoms to form a mixture of edge and corner-sharing TaNO5 octahedra. The corner-sharing octahedra tilt angles range from 28–46°. The Ta–N bond length is 1.96 Å. There are a spread of Ta–O bond distances ranging from 1.95–2.18 Å. In the third Ta5+ site, Ta5+ is bonded to one N3- and five O2- atoms to form a mixture of edge and corner-sharing TaNO5 octahedra. The corner-sharing octahedra tilt angles range from 29–46°. The Ta–N bond length is 1.98 Å. There are a spread of Ta–O bond distances ranging from 1.95–2.14 Å. In the fourth Ta5+ site, Ta5+ is bonded to one N3- and five O2- atoms to form TaNO5 octahedra that share corners with four TaNO5 octahedra and an edgeedge with one TaO6 octahedra. The corner-sharing octahedra tilt angles range from 29–46°. The Ta–N bond length is 1.96 Å. There are a spread of Ta–O bond distances ranging from 1.94–2.19 Å. In the fifth Ta5+ site, Ta5+ is bonded to one N3- and five O2- atoms to form TaNO5 octahedra that share corners with four TaO6 octahedra and an edgeedge with one TaNO5 octahedra. The corner-sharing octahedra tilt angles range from 31–47°. The Ta–N bond length is 1.94 Å. There are a spread of Ta–O bond distances ranging from 1.94–2.18 Å. In the sixth Ta5+ site, Ta5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 31–47°. There are a spread of Ta–O bond distances ranging from 1.92–2.15 Å. In the seventh Ta5+ site, Ta5+ is bonded to one N3- and five O2- atoms to form TaNO5 octahedra that share corners with four TaO6 octahedra and an edgeedge with one TaNO5 octahedra. The corner-sharing octahedra tilt angles range from 26–47°. The Ta–N bond length is 1.92 Å. There are a spread of Ta–O bond distances ranging from 1.98–2.16 Å. In the eighth Ta5+ site, Ta5+ is bonded to two N3- and four O2- atoms to form a mixture of distorted edge and corner-sharing TaN2O4 octahedra. The corner-sharing octahedra tilt angles range from 26–47°. There is one shorter (1.91 Å) and one longer (2.03 Å) Ta–N bond length. There are a spread of Ta–O bond distances ranging from 2.04–2.30 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a 2-coordinate geometry to one La3+ and two Ta5+ atoms. In the second N3- site, N3- is bonded in a 2-coordinate geometry to one La3+ and two Ta5+ atoms. In the third N3- site, N3- is bonded in a 3-coordinate geometry to one La3+ and two Ta5+ atoms. In the fourth N3- site, N3- is bonded in a 2-coordinate geometry to one La3+ and two Ta5+ atoms. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Ta5+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Ta5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one La3+ and two Ta5+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one La3+ and two Ta5+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one La3+ and two Ta5+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one La3+ and two Ta5+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one La3+ and two Ta5+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one La3+ and two Ta5+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Ta5+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Ta5+ atoms. In the eleventh O2- site, O2- is bonded in a distorted tetrahedral geometry to two La3+ and two Ta5+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Ta5+ atoms. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one La3+ and two Ta5+ atoms. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to one La3+ and two Ta5+ atoms. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to one La3+ and two Ta5+ atoms. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one La3+ and two Ta5+ atoms. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to one La3+ and two Ta5+ atoms. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to one La3+ and two Ta5+ atoms. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Ta5+ atoms. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Ta5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2Ta3(SeO4)2 by Materials Project

Ce2Ta3(SeO4)2 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 9-coordinate geometry to two Se2- and seven O2- atoms. There are one shorter (2.96 Å) and one longer (3.07 Å) Ce–Se bond lengths. There are a spread of Ce–O bond distances ranging from 2.50–2.62 Å. In the second Ce3+ site, Ce3+ is bonded in a 9-coordinate geometry to two Se2- and seven O2- atoms. There are one shorter (3.08 Å) and one longer (3.10 Å) Ce–Se bond lengths. There are a spread of Ce–O bond distances ranging from 2.53–2.61 Å. There are two inequivalent Ta+4.67+ sites. In the first Ta+4.67+ site, Ta+4.67+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ta–O bond distances ranging from 1.86–2.38 Å. In the second Ta+4.67+ site, Ta+4.67+ is bonded in a 6-coordinate geometry to four Se2- and two equivalent O2- atoms. There are two shorter (2.57 Å) and two longer (2.77 Å) Ta–Se bond lengths. Both Ta–O bond lengths are 2.01 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 2-coordinate geometry to two Ce3+ and two equivalent Ta+4.67+ atoms. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to two Ce3+ and two equivalent Ta+4.67+ atoms. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Ce3+ and one Ta+4.67+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Ce3+ and two equivalent Ta+4.67+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Ce3+ and two Ta+4.67+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Ce3+ and two equivalent Ta+4.67+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Ce3+ and two equivalent Ta+4.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta3NO6 by Materials Project

Ta3NO6 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are nine 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 1–8°. There are a spread of Ta–O bond distances ranging from 1.94–2.04 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 3–30°. There are a spread of Ta–O bond distances ranging from 1.85–2.25 Å. In the third Ta5+ site, Ta5+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 4–31°. There are a spread of Ta–O bond distances ranging from 1.85–2.26 Å. In the fourth Ta5+ site, Ta5+ is bonded to two N3- and four O2- atoms to form distorted TaN2O4 octahedra that share corners with four TaO6 octahedra and edges with two TaN2O4 octahedra. The corner-sharing octahedra tilt angles range from 3–30°. There are one shorter (1.95 Å) and one longer (2.21 Å) Ta–N bond lengths. There are a spread of Ta–O bond distances ranging from 1.88–2.29 Å. In the fifth Ta5+ site, Ta5+ is bonded to two N3- and four O2- atoms to form TaN2O4 octahedra that share corners with four TaO6 octahedra and edges with four TaN2O4 octahedra. The corner-sharing octahedra tilt angles range from 4–23°. There are one shorter (2.14 Å) and one longer (2.16 Å) Ta–N bond lengths. There are a spread of Ta–O bond distances ranging from 1.93–1.99 Å. In the sixth Ta5+ site, Ta5+ is bonded to two N3- and four O2- atoms to form distorted TaN2O4 octahedra that share corners with four TaO6 octahedra and edges with three TaN2O4 octahedra. The corner-sharing octahedra tilt angles range from 6–30°. There are one shorter (2.00 Å) and one longer (2.33 Å) Ta–N bond lengths. There are a spread of Ta–O bond distances ranging from 1.86–2.08 Å. In the seventh Ta5+ site, Ta5+ is bonded to one N3- and five O2- atoms to form distorted TaNO5 octahedra that share corners with five TaO6 octahedra and an edgeedge with one TaN2O4 octahedra. The corner-sharing octahedra tilt angles range from 6–25°. The Ta–N bond length is 2.25 Å. There are a spread of Ta–O bond distances ranging from 1.86–2.06 Å. In the eighth Ta5+ site, Ta5+ is bonded to two equivalent N3- and four O2- atoms to form distorted TaN2O4 octahedra that share corners with four TaO6 octahedra and edges with four TaN2O4 octahedra. The corner-sharing octahedra tilt angles range from 6–37°. Both Ta–N bond lengths are 2.05 Å. There are a spread of Ta–O bond distances ranging from 1.86–2.30 Å. In the ninth Ta5+ site, Ta5+ is bonded in a 6-coordinate geometry to two equivalent N3- and four O2- atoms. Both Ta–N bond lengths are 2.07 Å. There are a spread of Ta–O bond distances ranging from 1.85–2.32 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded to four Ta5+ atoms to form distorted corner-sharing NTa4 tetrahedra. In the second N3- site, N3- is bonded in a 4-coordinate geometry to four Ta5+ atoms. In the third N3- site, N3- is bonded in a 3-coordinate geometry to three Ta5+ atoms. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Ta5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Ta5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Ta5+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Ta5+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to two Ta5+ atoms. In the sixth O2- site, O2- is bonded in a linear geometry to two Ta5+ atoms. In the seventh O2- site, O2- is bonded in a linear geometry to two Ta5+ atoms. In the eighth O2- site, O2- is bonded in a linear geometry to two Ta5+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to three Ta5+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to three Ta5+ atoms. In the eleventh O2- site, O2- is bonded in a linear geometry to two Ta5+ atoms. In the twelfth O2- site, O2- is bonded in a linear geometry to two Ta5+ atoms. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Ta5+ atoms. In the fourteenth O2- site, O2- is bonded in a linear geometry to two Ta5+ atoms. In the fifteenth O2- site, O2- is bonded in a linear geometry to two Ta5+ atoms. In the sixteenth O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the seventeenth O2- site, O2- is bonded in a linear geometry to two Ta5+ atoms. In the eighteenth O2- site, O2- is bonded in a linear geometry to two Ta5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2Ta3(SeO4)2 by Materials Project

La2Ta3(SeO4)2 is Pb (Zr_0.50 Ti_0.48) O_3-derived structured and crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to two Se2- and seven O2- atoms. There are one shorter (2.97 Å) and one longer (3.09 Å) La–Se bond lengths. There are a spread of La–O bond distances ranging from 2.52–2.66 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to two Se2- and seven O2- atoms. Both La–Se bond lengths are 3.11 Å. There are a spread of La–O bond distances ranging from 2.56–2.63 Å. There are two inequivalent Ta+4.67+ sites. In the first Ta+4.67+ site, Ta+4.67+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ta–O bond distances ranging from 1.85–2.37 Å. In the second Ta+4.67+ site, Ta+4.67+ is bonded in a 6-coordinate geometry to four Se2- and two equivalent O2- atoms. There are two shorter (2.57 Å) and two longer (2.76 Å) Ta–Se bond lengths. Both Ta–O bond lengths are 2.00 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 2-coordinate geometry to two La3+ and two equivalent Ta+4.67+ atoms. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to two La3+ and two equivalent Ta+4.67+ atoms. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two La3+ and one Ta+4.67+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one La3+ and two equivalent Ta+4.67+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Ta+4.67+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two La3+ and two equivalent Ta+4.67+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one La3+ and two equivalent Ta+4.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3SrTa4O12 by Materials Project

Na3SrTa4O12 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 12-coordinate geometry to ten O2- atoms. There are a spread of Na–O bond distances ranging from 2.55–2.98 Å. In the second Na1+ site, Na1+ is bonded in a 12-coordinate geometry to ten O2- atoms. There are a spread of Na–O bond distances ranging from 2.55–2.99 Å. In the third Na1+ site, Na1+ is bonded in a 12-coordinate geometry to ten O2- atoms. There are a spread of Na–O bond distances ranging from 2.57–2.99 Å. Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.57–3.11 Å. There are two inequivalent Ta+4.75+ sites. In the first Ta+4.75+ site, Ta+4.75+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 10–17°. There are a spread of Ta–O bond distances ranging from 1.98–2.03 Å. In the second Ta+4.75+ site, Ta+4.75+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 11–17°. There are a spread of Ta–O bond distances ranging from 1.98–2.03 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three Na1+, one Sr2+, and two Ta+4.75+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two Na1+, one Sr2+, and two Ta+4.75+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two Na1+, one Sr2+, and two Ta+4.75+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two Na1+, one Sr2+, and two Ta+4.75+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+, two equivalent Sr2+, and two equivalent Ta+4.75+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+, two equivalent Sr2+, and two equivalent Ta+4.75+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to four Na1+ and two equivalent Ta+4.75+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to four Na1+ and two equivalent Ta+4.75+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaBe3 by Materials Project

Be3Ta crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Be sites. In the first Be site, Be is bonded to seven Be and five Ta atoms to form a mixture of distorted face, edge, and corner-sharing BeTa5Be7 cuboctahedra. There are a spread of Be–Be bond distances ranging from 2.15–2.32 Å. There are a spread of Be–Ta bond distances ranging from 2.59–2.85 Å. In the second Be site, Be is bonded in a 9-coordinate geometry to six equivalent Be and three equivalent Ta atoms. All Be–Ta bond lengths are 2.64 Å. In the third Be site, Be is bonded to six equivalent Be and six equivalent Ta atoms to form BeTa6Be6 cuboctahedra that share corners with twelve equivalent BeTa5Be7 cuboctahedra, edges with six equivalent BeTa6Be6 cuboctahedra, and faces with eighteen equivalent BeTa5Be7 cuboctahedra. All Be–Ta bond lengths are 2.69 Å. There are two inequivalent Ta sites. In the first Ta site, Ta is bonded in a 12-coordinate geometry to twelve Be and four Ta atoms. There are three shorter (2.86 Å) and one longer (2.93 Å) Ta–Ta bond lengths. In the second Ta site, Ta is bonded in a 6-coordinate geometry to eighteen Be and two equivalent Ta atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2Ta15O32 by Materials Project

Ba2Ta15O32 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with six TaO6 octahedra, edges with three equivalent BaO12 cuboctahedra, edges with three TaO6 octahedra, edges with three TaO5 square pyramids, and faces with three TaO6 octahedra. The corner-sharing octahedra tilt angles range from 43–55°. There are a spread of Ba–O bond distances ranging from 2.89–3.23 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with six TaO6 octahedra, edges with three equivalent BaO12 cuboctahedra, edges with three TaO6 octahedra, edges with three TaO5 square pyramids, and faces with three TaO6 octahedra. The corner-sharing octahedra tilt angles range from 43–55°. There are a spread of Ba–O bond distances ranging from 2.89–3.23 Å. There are fifteen inequivalent Ta4+ sites. In the first Ta4+ site, Ta4+ is bonded to six O2- atoms to form TaO6 octahedra that share a cornercorner with one BaO12 cuboctahedra, corners with two TaO6 octahedra, corners with three TaO5 square pyramids, an edgeedge with one BaO12 cuboctahedra, edges with two TaO6 octahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 39–42°. There are a spread of Ta–O bond distances ranging from 1.92–2.10 Å. In the second Ta4+ site, Ta4+ is bonded to six O2- atoms to form TaO6 octahedra that share a cornercorner with one BaO12 cuboctahedra, corners with two TaO6 octahedra, corners with three TaO5 square pyramids, an edgeedge with one BaO12 cuboctahedra, edges with two TaO6 octahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 39–42°. There are a spread of Ta–O bond distances ranging from 1.91–2.12 Å. In the third Ta4+ site, Ta4+ is bonded to six O2- atoms to form TaO6 octahedra that share a cornercorner with one BaO12 cuboctahedra, corners with two TaO6 octahedra, corners with three TaO5 square pyramids, an edgeedge with one BaO12 cuboctahedra, edges with two TaO6 octahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 39–42°. There are a spread of Ta–O bond distances ranging from 1.91–2.12 Å. In the fourth Ta4+ site, Ta4+ is bonded to six O2- atoms to form TaO6 octahedra that share a cornercorner with one BaO12 cuboctahedra, corners with two TaO6 octahedra, corners with three TaO5 square pyramids, an edgeedge with one BaO12 cuboctahedra, edges with two TaO6 octahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 39–42°. There are a spread of Ta–O bond distances ranging from 1.92–2.11 Å. In the fifth Ta4+ site, Ta4+ is bonded to six O2- atoms to form TaO6 octahedra that share a cornercorner with one BaO12 cuboctahedra, corners with two TaO6 octahedra, corners with three TaO5 square pyramids, an edgeedge with one BaO12 cuboctahedra, edges with two TaO6 octahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 40–42°. There are a spread of Ta–O bond distances ranging from 1.92–2.11 Å. In the sixth Ta4+ site, Ta4+ is bonded to six O2- atoms to form TaO6 octahedra that share a cornercorner with one BaO12 cuboctahedra, corners with two TaO6 octahedra, corners with three TaO5 square pyramids, an edgeedge with one BaO12 cuboctahedra, edges with two TaO6 octahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 38–43°. There are a spread of Ta–O bond distances ranging from 1.91–2.12 Å. In the seventh Ta4+ site, Ta4+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six BaO12 cuboctahedra and corners with six TaO6 octahedra. The corner-sharing octahedra tilt angles range from 38–40°. There are three shorter (2.00 Å) and three longer (2.01 Å) Ta–O bond lengths. In the eighth Ta4+ site, Ta4+ is bonded to five O2- atoms to form TaO5 square pyramids that share corners with four TaO6 octahedra, corners with four TaO5 square pyramids, an edgeedge with one BaO12 cuboctahedra, and an edgeedge with one TaO6 octahedra. The corner-sharing octahedra tilt angles range from 6–53°. There are a spread of Ta–O bond distances ranging from 2.06–2.22 Å. In the ninth Ta4+ site, Ta4+ is bonded to five O2- atoms to form TaO5 square pyramids that share corners with four TaO6 octahedra, corners with four TaO5 square pyramids, an edgeedge with one BaO12 cuboctahedra, and an edgeedge with one TaO6 octahedra. The corner-sharing octahedra tilt angles range from 6–53°. There are a spread of Ta–O bond distances ranging from 2.06–2.22 Å. In the tenth Ta4+ site, Ta4+ is bonded to five O2- atoms to form TaO5 square pyramids that share corners with four TaO6 octahedra, corners with four TaO5 square pyramids, an edgeedge with one BaO12 cuboctahedra, and an edgeedge with one TaO6 octahedra. The corner-sharing octahedra tilt angles range from 6–54°. There are a spread of Ta–O bond distances ranging from 2.06–2.22 Å. In the eleventh Ta4+ site, Ta4+ is bonded to five O2- atoms to form TaO5 square pyramids that share corners with four TaO6 octahedra, corners with four TaO5 square pyramids, an edgeedge with one BaO12 cuboctahedra, and an edgeedge with one TaO6 octahedra. The corner-sharing octahedra tilt angles range from 6–54°. There are a spread of Ta–O bond distances ranging from 2.06–2.22 Å. In the twelfth Ta4+ site, Ta4+ is bonded to five O2- atoms to form TaO5 square pyramids that share corners with four TaO6 octahedra, corners with four TaO5 square pyramids, an edgeedge with one BaO12 cuboctahedra, and an edgeedge with one TaO6 octahedra. The corner-sharing octahedra tilt angles range from 6–53°. There are a spread of Ta–O bond distances ranging from 2.06–2.22 Å. In the thirteenth Ta4+ site, Ta4+ is bonded to five O2- atoms to form TaO5 square pyramids that share corners with four TaO6 octahedra, corners with four TaO5 square pyramids, an edgeedge with one BaO12 cuboctahedra, and an edgeedge with one TaO6 octahedra. The corner-sharing octahedra tilt angles range from 6–53°. There are a spread of Ta–O bond distances ranging from 2.06–2.23 Å. In the fourteenth Ta4+ site, Ta4+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with three TaO6 octahedra, corners with three TaO5 square pyramids, and edges with three TaO5 square pyramids. The corner-sharing octahedral tilt angles are 42°. There are three shorter (1.95 Å) and three longer (2.09 Å) Ta–O bond lengths. In the fifteenth Ta4+ site, Ta4+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with three TaO6 octahedra, corners with three TaO5 square pyramids, and edges with three TaO5 square pyramids. The corner-sharing octahedra tilt angles range from 42–43°. There are three shorter (1.95 Å) and three longer (2.09 Å) Ta–O bond lengths. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a T-shaped geometry to three Ta4+ atoms. In the second O2- site, O2- is bonded in a T-shaped geometry to three Ta4+ atoms. In the third O2- site, O2- is bonded in a T-shaped geometry to three Ta4+ atoms. In the fourth O2- site, O2- is bonded in a T-shaped geometry to three Ta4+ atoms. In the fifth O2- site, O2- is bonded in a T-shaped geometry to three Ta4+ atoms. In the sixth O2- site, O2- is bonded in a T-shaped geometry to three Ta4+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and two Ta4+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and two Ta4+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and two Ta4+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and two Ta4+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and two Ta4+ atoms. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and two Ta4+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted water-like geometry to two Ba2+ and two Ta4+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted water-like geometry to two Ba2+ and two Ta4+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted water-like geometry to two Ba2+ and two Ta4+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted water-like geometry to two Ba2+ and two Ta4+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted water-like geometry to two Ba2+ and two Ta4+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted water-like geometry to two Ba2+ and two Ta4+ atoms. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+ and three Ta4+ atoms. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Ta4+ atoms. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+ and three Ta4+ atoms. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+ and three Ta4+ atoms. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+ and three Ta4+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Ta4+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Ta4+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Ta4+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Ta4+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Ta4+ atoms. In the twenty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to three Ta4+ atoms. In the thirtieth O2- site, O2- is bonded in a 3-coordinate geometry to three Ta4+ atoms. In the thirty-first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ta4+ atoms. In the thirty-second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ta4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaMnSi by Materials Project

TaMnSi crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. there are three inequivalent Ta sites. In the first Ta site, Ta is bonded in a 4-coordinate geometry to six Mn and five Si atoms. There are a spread of Ta–Mn bond distances ranging from 2.72–2.81 Å. There are a spread of Ta–Si bond distances ranging from 2.60–2.78 Å. In the second Ta site, Ta is bonded in a 5-coordinate geometry to five Si atoms. There are three shorter (2.60 Å) and two longer (2.61 Å) Ta–Si bond lengths. In the third Ta site, Ta is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Ta–Si bond distances ranging from 2.59–2.63 Å. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a 4-coordinate geometry to two equivalent Ta and four Si atoms. There are a spread of Mn–Si bond distances ranging from 2.36–2.45 Å. In the second Mn site, Mn is bonded in a 4-coordinate geometry to two equivalent Ta and four Si atoms. There are two shorter (2.40 Å) and two longer (2.47 Å) Mn–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to six Ta and three Mn atoms. In the second Si site, Si is bonded in a 9-coordinate geometry to three Ta and six Mn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2(TaSe2)3 by Materials Project

K3(TaSe2)4K(TaSe2)2 crystallizes in the hexagonal P-6m2 space group. The structure is two-dimensional and consists of one K(TaSe2)2 sheet oriented in the (0, 0, 1) direction and one K3(TaSe2)4 sheet oriented in the (0, 0, 1) direction. In the K(TaSe2)2 sheet, K1+ is bonded in a 12-coordinate geometry to six equivalent Se2- atoms. All K–Se bond lengths are 3.21 Å. Ta+3.33+ is bonded to six Se2- atoms to form distorted edge-sharing TaSe6 pentagonal pyramids. There are three shorter (2.62 Å) and three longer (2.64 Å) Ta–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent K1+ and three equivalent Ta+3.33+ atoms to form a mixture of distorted corner, edge, and face-sharing SeK3Ta3 octahedra. The corner-sharing octahedral tilt angles are 38°. In the second Se2- site, Se2- is bonded in a distorted T-shaped geometry to three equivalent Ta+3.33+ atoms. In the K3(TaSe2)4 sheet, there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 12-coordinate geometry to six Se2- atoms. There are three shorter (3.20 Å) and three longer (3.22 Å) K–Se bond lengths. In the second K1+ site, K1+ is bonded in a 12-coordinate geometry to six equivalent Se2- atoms. All K–Se bond lengths are 3.22 Å. There are two inequivalent Ta+3.33+ sites. In the first Ta+3.33+ site, Ta+3.33+ is bonded to six Se2- atoms to form distorted edge-sharing TaSe6 pentagonal pyramids. There are three shorter (2.62 Å) and three longer (2.64 Å) Ta–Se bond lengths. In the second Ta+3.33+ site, Ta+3.33+ is bonded to six Se2- atoms to form distorted edge-sharing TaSe6 pentagonal pyramids. All Ta–Se bond lengths are 2.63 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted T-shaped geometry to three equivalent Ta+3.33+ atoms. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to three equivalent K1+ and three equivalent Ta+3.33+ atoms. In the third Se2- site, Se2- is bonded to three equivalent K1+ and three equivalent Ta+3.33+ atoms to form a mixture of distorted corner, edge, and face-sharing SeK3Ta3 octahedra. The corner-sharing octahedral tilt angles are 37°. In the fourth Se2- site, Se2- is bonded to three equivalent K1+ and three equivalent Ta+3.33+ atoms to form a mixture of distorted corner, edge, and face-sharing SeK3Ta3 octahedra. The corner-sharing octahedral tilt angles are 37°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Ca2Ta3O10 by Materials Project

Na2Ca2Ta3O10 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Na1+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.29–3.01 Å. Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with eight equivalent CaO12 cuboctahedra, faces with five equivalent CaO12 cuboctahedra, and faces with eight TaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.58–2.95 Å. There are three inequivalent Ta+4.67+ sites. In the first Ta+4.67+ site, Ta+4.67+ is bonded to six O2- atoms to form distorted TaO6 octahedra that share corners with five TaO6 octahedra and faces with four equivalent CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–17°. There are a spread of Ta–O bond distances ranging from 1.86–2.16 Å. In the second Ta+4.67+ site, Ta+4.67+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and faces with eight equivalent CaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is two shorter (1.97 Å) and four longer (1.99 Å) Ta–O bond length. In the third Ta+4.67+ site, Ta+4.67+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and faces with eight equivalent CaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is two shorter (1.97 Å) and four longer (1.99 Å) Ta–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ca2+ and two Ta+4.67+ atoms. In the second O2- site, O2- is bonded to five equivalent Na1+ and one Ta+4.67+ atom to form a mixture of distorted corner and edge-sharing ONa5Ta octahedra. The corner-sharing octahedral tilt angles are 4°. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+, two equivalent Ca2+, and two equivalent Ta+4.67+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to four equivalent Ca2+ and two equivalent Ta+4.67+ atoms.

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