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DOE OSTI2020

Materials Data on LiTaN2 by Materials Project

LiTaN2 crystallizes in the monoclinic P2_1/c 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 distorted LiN6 octahedra that share corners with two equivalent TaN6 octahedra, corners with four equivalent LiN6 octahedra, edges with four LiN6 octahedra, and edges with eight TaN6 octahedra. The corner-sharing octahedra tilt angles range from 1–12°. There are a spread of Li–N bond distances ranging from 2.10–2.56 Å. In the second Li1+ site, Li1+ is bonded to six N3- atoms to form distorted LiN6 octahedra that share corners with two equivalent TaN6 octahedra, corners with four equivalent LiN6 octahedra, edges with four LiN6 octahedra, and edges with eight TaN6 octahedra. The corner-sharing octahedra tilt angles range from 1–12°. There are a spread of Li–N bond distances ranging from 2.10–2.55 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six N3- atoms to form TaN6 octahedra that share corners with two equivalent LiN6 octahedra, corners with four equivalent TaN6 octahedra, edges with four TaN6 octahedra, and edges with eight LiN6 octahedra. The corner-sharing octahedra tilt angles range from 1–12°. There are a spread of Ta–N bond distances ranging from 2.06–2.16 Å. In the second Ta5+ site, Ta5+ is bonded to six N3- atoms to form TaN6 octahedra that share corners with two equivalent LiN6 octahedra, corners with four equivalent TaN6 octahedra, edges with four TaN6 octahedra, and edges with eight LiN6 octahedra. The corner-sharing octahedra tilt angles range from 1–13°. There are a spread of Ta–N bond distances ranging from 2.03–2.20 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded to three equivalent Li1+ and three Ta5+ atoms to form a mixture of distorted edge and corner-sharing NLi3Ta3 octahedra. The corner-sharing octahedra tilt angles range from 1–13°. In the second N3- site, N3- is bonded to three equivalent Li1+ and three Ta5+ atoms to form a mixture of distorted edge and corner-sharing NLi3Ta3 octahedra. The corner-sharing octahedra tilt angles range from 1–12°. In the third N3- site, N3- is bonded to three Li1+ and three equivalent Ta5+ atoms to form a mixture of distorted edge and corner-sharing NLi3Ta3 octahedra. The corner-sharing octahedra tilt angles range from 1–12°. In the fourth N3- site, N3- is bonded to three Li1+ and three equivalent Ta5+ atoms to form a mixture of distorted edge and corner-sharing NLi3Ta3 octahedra. The corner-sharing octahedra tilt angles range from 1–12°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2HoTa5O15 by Materials Project

Na2HoTa5O15 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.70–3.13 Å. Ho3+ is bonded to twelve O2- atoms to form HoO12 cuboctahedra that share faces with two equivalent HoO12 cuboctahedra and faces with eight equivalent TaO6 octahedra. There are four shorter (2.56 Å) and eight longer (2.66 Å) Ho–O bond lengths. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–33°. There is two shorter (1.96 Å) and four longer (2.00 Å) Ta–O bond length. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and faces with two equivalent HoO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 12–42°. There are a spread of Ta–O bond distances ranging from 1.92–2.05 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Na1+ and two Ta5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ho3+, and two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent Na1+ and two equivalent Ta5+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ho3+ and two equivalent Ta5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YbTa5Ag2O15 by Materials Project

YbTa5Ag2O15 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Yb3+ is bonded to twelve O2- atoms to form YbO12 cuboctahedra that share faces with two equivalent YbO12 cuboctahedra and faces with eight equivalent TaO6 octahedra. There are four shorter (2.62 Å) and eight longer (2.69 Å) Yb–O bond lengths. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–30°. There is two shorter (1.97 Å) and four longer (2.00 Å) Ta–O bond length. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and faces with two equivalent YbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 9–42°. There are a spread of Ta–O bond distances ranging from 1.94–2.02 Å. Ag1+ is bonded in a 2-coordinate geometry to nine O2- atoms. There are a spread of Ag–O bond distances ranging from 2.67–3.12 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Ta5+ and two equivalent Ag1+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Yb3+, two equivalent Ta5+, and one Ag1+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ta5+ and two equivalent Ag1+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ and two equivalent Ag1+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Yb3+ and two equivalent Ta5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaO2F by Materials Project

TaO2F is High-temperature superconductor-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ta5+ is bonded to four equivalent O2- and two equivalent F1- atoms to form corner-sharing TaO4F2 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ta–O bond lengths are 1.94 Å. Both Ta–F bond lengths are 2.05 Å. O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. F1- is bonded in a linear geometry to two equivalent Ta5+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on PrTa7O19 by Materials Project

PrTa7O19 crystallizes in the hexagonal P-6c2 space group. The structure is three-dimensional. Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are six shorter (2.48 Å) and two longer (2.65 Å) Pr–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 1.93–2.51 Å. In the second Ta5+ site, Ta5+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Ta–O bond lengths are 2.00 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Pr3+ and three equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Pr3+ and two 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 distorted bent 150 degrees geometry to three equivalent Ta5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaCu3(SeS)2 by Materials Project

TaCu3(SeS)2 is Stannite-like structured and crystallizes in the orthorhombic Cmm2 space group. The structure is three-dimensional. Ta5+ is bonded to two equivalent Se2- and two equivalent S2- atoms to form TaSe2S2 tetrahedra that share edges with six CuSe2S2 tetrahedra. Both Ta–Se bond lengths are 2.46 Å. Both Ta–S bond lengths are 2.33 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to two equivalent Se2- and two equivalent S2- atoms to form CuSe2S2 tetrahedra that share corners with eight CuSe2S2 tetrahedra and edges with two equivalent TaSe2S2 tetrahedra. Both Cu–Se bond lengths are 2.50 Å. Both Cu–S bond lengths are 2.35 Å. In the second Cu1+ site, Cu1+ is bonded to two equivalent Se2- and two equivalent S2- atoms to form CuSe2S2 tetrahedra that share corners with eight equivalent CuSe2S2 tetrahedra and edges with two equivalent TaSe2S2 tetrahedra. Both Cu–Se bond lengths are 2.47 Å. Both Cu–S bond lengths are 2.37 Å. Se2- is bonded to one Ta5+ and three Cu1+ atoms to form distorted SeTaCu3 tetrahedra that share corners with two equivalent SeTaCu3 tetrahedra, corners with four equivalent STaCu3 tetrahedra, an edgeedge with one SeTaCu3 tetrahedra, and edges with two equivalent STaCu3 tetrahedra. S2- is bonded to one Ta5+ and three Cu1+ atoms to form distorted STaCu3 tetrahedra that share corners with two equivalent STaCu3 tetrahedra, corners with four equivalent SeTaCu3 tetrahedra, an edgeedge with one STaCu3 tetrahedra, and edges with two equivalent SeTaCu3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaNbCN by Materials Project

TaNbCN is alpha Po-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Ta5+ is bonded to three equivalent C4- and three equivalent N3- atoms to form TaC3N3 octahedra that share corners with six equivalent NbC3N3 octahedra, edges with six equivalent TaC3N3 octahedra, and edges with six equivalent NbC3N3 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. All Ta–C bond lengths are 2.17 Å. All Ta–N bond lengths are 2.26 Å. Nb2+ is bonded to three equivalent C4- and three equivalent N3- atoms to form NbC3N3 octahedra that share corners with six equivalent TaC3N3 octahedra, edges with six equivalent TaC3N3 octahedra, and edges with six equivalent NbC3N3 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. All Nb–C bond lengths are 2.19 Å. All Nb–N bond lengths are 2.35 Å. C4- is bonded to three equivalent Ta5+ and three equivalent Nb2+ atoms to form CTa3Nb3 octahedra that share corners with six equivalent NTa3Nb3 octahedra, edges with six equivalent CTa3Nb3 octahedra, and edges with six equivalent NTa3Nb3 octahedra. The corner-sharing octahedra tilt angles range from 3–5°. N3- is bonded to three equivalent Ta5+ and three equivalent Nb2+ atoms to form NTa3Nb3 octahedra that share corners with six equivalent CTa3Nb3 octahedra, edges with six equivalent CTa3Nb3 octahedra, and edges with six equivalent NTa3Nb3 octahedra. The corner-sharing octahedra tilt angles range from 3–5°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta2Co(ReSe4)2 by Materials Project

TaReCoSe4TaSe2ReSe2 crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one ReSe2 sheet oriented in the (0, 0, 1) direction; one TaReCoSe4 sheet oriented in the (0, 0, 1) direction; and one TaSe2 sheet oriented in the (0, 0, 1) direction. In the ReSe2 sheet, Re3+ is bonded to six Se2- atoms to form distorted edge-sharing ReSe6 pentagonal pyramids. All Re–Se bond lengths are 2.54 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Re3+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Re3+ atoms. In the TaReCoSe4 sheet, Ta4+ is bonded to six Se2- atoms to form distorted TaSe6 pentagonal pyramids that share corners with six equivalent CoSe6 octahedra, edges with six equivalent TaSe6 pentagonal pyramids, and a faceface with one CoSe6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are three shorter (2.61 Å) and three longer (2.63 Å) Ta–Se bond lengths. Re3+ is bonded to six Se2- atoms to form distorted ReSe6 pentagonal pyramids that share corners with six equivalent CoSe6 octahedra, edges with six equivalent ReSe6 pentagonal pyramids, and a faceface with one CoSe6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are three shorter (2.52 Å) and three longer (2.59 Å) Re–Se bond lengths. Co2+ is bonded to six Se2- atoms to form CoSe6 octahedra that share corners with six equivalent TaSe6 pentagonal pyramids, corners with six equivalent ReSe6 pentagonal pyramids, edges with six equivalent CoSe6 octahedra, a faceface with one TaSe6 pentagonal pyramid, and a faceface with one ReSe6 pentagonal pyramid. There are three shorter (2.37 Å) and three longer (2.49 Å) Co–Se bond lengths. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to three equivalent Re3+ and three equivalent Co2+ atoms. In the second Se2- site, Se2- is bonded to three equivalent Ta4+ and three equivalent Co2+ atoms to form distorted edge-sharing SeTa3Co3 pentagonal pyramids. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Ta4+ atoms. In the fourth Se2- site, Se2- is bonded in a distorted T-shaped geometry to three equivalent Re3+ atoms. In the TaSe2 sheet, Ta4+ is bonded to six equivalent Se2- atoms to form distorted edge-sharing TaSe6 pentagonal pyramids. All Ta–Se bond lengths are 2.61 Å. Se2- is bonded in a 3-coordinate geometry to three equivalent Ta4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TbTa5Ag2O15 by Materials Project

TbTa5Ag2O15 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Tb3+ is bonded to twelve O2- atoms to form TbO12 cuboctahedra that share faces with two equivalent TbO12 cuboctahedra and faces with eight equivalent TaO6 octahedra. There are four shorter (2.59 Å) and eight longer (2.66 Å) Tb–O bond lengths. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–31°. There is two shorter (1.96 Å) and four longer (2.00 Å) Ta–O bond length. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and faces with two equivalent TbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 12–42°. There are a spread of Ta–O bond distances ranging from 1.92–2.05 Å. Ag1+ is bonded in a 2-coordinate geometry to nine O2- atoms. There are a spread of Ag–O bond distances ranging from 2.70–3.14 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ta5+ and two equivalent Ag1+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Tb3+, two equivalent Ta5+, and one Ag1+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ta5+ and two equivalent Ag1+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ and two equivalent Ag1+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Tb3+ and two equivalent Ta5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaN2Cl5 by Materials Project

(Ta2NCl10)2(N2)3 crystallizes in the tetragonal I4/mmm space group. The structure is zero-dimensional and consists of six ammonia molecules and two Ta2NCl10 clusters. In each Ta2NCl10 cluster, Ta5+ is bonded to one N and five Cl1- atoms to form corner-sharing TaNCl5 octahedra. The corner-sharing octahedral tilt angles are 0°. The Ta–N bond length is 2.14 Å. There are one shorter (2.32 Å) and four longer (2.35 Å) Ta–Cl bond lengths. N is bonded in a linear geometry to two equivalent Ta5+ atoms. There are two 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.

36 MATERIALS SCIENCE↗
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Materials Data on TaOF3 by Materials Project

TaOF3 crystallizes in the orthorhombic Immm space group. The structure is two-dimensional and consists of two TaOF3 sheets oriented in the (0, 0, 1) direction. Ta5+ is bonded to two equivalent O2- and four F1- atoms to form corner-sharing TaO2F4 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Ta–O bond lengths are 1.94 Å. There is two shorter (1.90 Å) and two longer (2.05 Å) Ta–F bond length. O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Ta5+ atom. In the second F1- site, F1- is bonded in a linear geometry to two equivalent Ta5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsTaV2O8 by Materials Project

CsTaV2O8 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 3.05–3.54 Å. In the second Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 3.07–3.56 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 a cornercorner with one TaO6 octahedra and corners with five VO4 tetrahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of Ta–O bond distances ranging from 1.94–2.03 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share a cornercorner with one TaO6 octahedra and corners with five VO4 tetrahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of Ta–O bond distances ranging from 1.94–2.03 Å. There are four inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 13–23°. There are a spread of V–O bond distances ranging from 1.66–1.78 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 7–21°. There are a spread of V–O bond distances ranging from 1.66–1.79 Å. In the third V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two equivalent TaO6 octahedra and a cornercorner with one VO4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of V–O bond distances ranging from 1.64–1.83 Å. In the fourth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two equivalent TaO6 octahedra and a cornercorner with one VO4 tetrahedra. The corner-sharing octahedral tilt angles are 29°. There are a spread of V–O bond distances ranging from 1.64–1.81 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Ta5+ and one V5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Ta5+, and one V5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Cs1+ and one V5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Cs1+ and one V5+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one V5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Cs1+ and two V5+ atoms. In the seventh O2- site, O2- is bonded in a single-bond geometry to two equivalent Cs1+ and one V5+ atom. In the eighth O2- site, O2- is bonded in a linear geometry to one Cs1+, one Ta5+, and one V5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ta5+ and one V5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cs1+, one Ta5+, and one V5+ atom. 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 distorted bent 150 degrees geometry to one Cs1+, one Ta5+, and one V5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaTe4Ru by Materials Project

TaRuTe4 crystallizes in the orthorhombic Pmn2_1 space group. The structure is two-dimensional and consists of two TaRuTe4 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six Te2- atoms to form distorted TaTe6 octahedra that share edges with two equivalent RuTe6 octahedra and edges with four TaTe6 octahedra. There are a spread of Ta–Te bond distances ranging from 2.70–2.97 Å. In the second Ta5+ site, Ta5+ is bonded to six Te2- atoms to form distorted TaTe6 octahedra that share edges with two equivalent RuTe6 octahedra and edges with four TaTe6 octahedra. There are a spread of Ta–Te bond distances ranging from 2.69–2.94 Å. There are two inequivalent Ru3+ sites. In the first Ru3+ site, Ru3+ is bonded to six Te2- atoms to form distorted RuTe6 octahedra that share edges with two equivalent TaTe6 octahedra and edges with four RuTe6 octahedra. There are a spread of Ru–Te bond distances ranging from 2.68–2.75 Å. In the second Ru3+ site, Ru3+ is bonded to six Te2- atoms to form distorted RuTe6 octahedra that share edges with two equivalent TaTe6 octahedra and edges with four RuTe6 octahedra. There are a spread of Ru–Te bond distances ranging from 2.69–2.76 Å. There are eight inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a distorted trigonal non-coplanar geometry to three Ta5+ atoms. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to one Ta5+ and two equivalent Ru3+ atoms. In the third Te2- site, Te2- is bonded in a distorted trigonal non-coplanar geometry to three Ru3+ atoms. In the fourth Te2- site, Te2- is bonded in a 3-coordinate geometry to one Ta5+ and two equivalent Ru3+ atoms. In the fifth Te2- site, Te2- is bonded in a distorted trigonal non-coplanar geometry to three Ru3+ atoms. In the sixth Te2- site, Te2- is bonded in a 3-coordinate geometry to two equivalent Ta5+ and one Ru3+ atom. In the seventh Te2- site, Te2- is bonded in a distorted trigonal non-coplanar geometry to three Ta5+ atoms. In the eighth Te2- site, Te2- is bonded in a 3-coordinate geometry to two equivalent Ta5+ and one Ru3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3TaS4 by Materials Project

Na3TaS4 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. there are seven inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six S2- atoms to form distorted NaS6 octahedra that share corners with two equivalent TaS4 tetrahedra, edges with six NaS6 octahedra, and edges with two equivalent TaS4 tetrahedra. There are a spread of Na–S bond distances ranging from 2.89–3.28 Å. In the second Na1+ site, Na1+ is bonded to six S2- atoms to form NaS6 octahedra that share corners with two equivalent TaS4 tetrahedra, edges with six NaS6 octahedra, and edges with two equivalent TaS4 tetrahedra. There are a spread of Na–S bond distances ranging from 2.91–3.30 Å. In the third Na1+ site, Na1+ is bonded to six S2- atoms to form distorted NaS6 octahedra that share corners with two equivalent NaS6 octahedra, corners with four TaS4 tetrahedra, edges with four NaS6 octahedra, an edgeedge with one TaS4 tetrahedra, and a faceface with one NaS6 octahedra. The corner-sharing octahedra tilt angles range from 30–59°. There are a spread of Na–S bond distances ranging from 2.83–3.23 Å. In the fourth Na1+ site, Na1+ is bonded to six S2- atoms to form NaS6 octahedra that share corners with six NaS6 octahedra, corners with four TaS4 tetrahedra, edges with two NaS6 octahedra, an edgeedge with one TaS4 tetrahedra, and a faceface with one NaS6 octahedra. The corner-sharing octahedra tilt angles range from 30–59°. There are a spread of Na–S bond distances ranging from 2.85–3.01 Å. In the fifth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Na–S bond distances ranging from 2.93–3.44 Å. In the sixth Na1+ site, Na1+ is bonded to six S2- atoms to form NaS6 octahedra that share corners with four equivalent NaS6 octahedra, corners with four TaS4 tetrahedra, edges with four NaS6 octahedra, and an edgeedge with one TaS4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–39°. There are a spread of Na–S bond distances ranging from 2.87–3.02 Å. In the seventh Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Na–S bond distances ranging from 2.96–3.50 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to four S2- atoms to form TaS4 tetrahedra that share corners with seven NaS6 octahedra and edges with three NaS6 octahedra. The corner-sharing octahedra tilt angles range from 9–77°. There are one shorter (2.28 Å) and three longer (2.29 Å) Ta–S bond lengths. In the second Ta5+ site, Ta5+ is bonded to four S2- atoms to form TaS4 tetrahedra that share corners with seven NaS6 octahedra and edges with two NaS6 octahedra. The corner-sharing octahedra tilt angles range from 10–75°. There are a spread of Ta–S bond distances ranging from 2.28–2.30 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to five Na1+ and one Ta5+ atom. In the second S2- site, S2- is bonded in a 6-coordinate geometry to five Na1+ and one Ta5+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four Na1+ and one Ta5+ atom. In the fourth S2- site, S2- is bonded to four Na1+ and one Ta5+ atom to form a mixture of distorted corner and edge-sharing SNa4Ta square pyramids. In the fifth S2- site, S2- is bonded to four Na1+ and one Ta5+ atom to form a mixture of distorted corner and edge-sharing SNa4Ta trigonal bipyramids. In the sixth S2- site, S2- is bonded in a 6-coordinate geometry to five Na1+ and one Ta5+ atom. In the seventh S2- site, S2- is bonded in a 6-coordinate geometry to five Na1+ and one Ta5+ atom. In the eighth S2- site, S2- is bonded to four Na1+ and one Ta5+ atom to form a mixture of distorted corner and edge-sharing SNa4Ta square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta3CrSe6 by Materials Project

Ta3CrSe6 is Ilmenite-like structured and crystallizes in the hexagonal P6_322 space group. The structure is three-dimensional. there are two inequivalent Ta3+ sites. In the first Ta3+ site, Ta3+ is bonded to six equivalent Se2- atoms to form distorted TaSe6 pentagonal pyramids that share corners with six equivalent CrSe6 octahedra and edges with six equivalent TaSe6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 47°. All Ta–Se bond lengths are 2.61 Å. In the second Ta3+ site, Ta3+ is bonded to six equivalent Se2- atoms to form distorted TaSe6 pentagonal pyramids that share corners with three equivalent CrSe6 octahedra, edges with six TaSe6 pentagonal pyramids, and a faceface with one CrSe6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are three shorter (2.60 Å) and three longer (2.64 Å) Ta–Se bond lengths. Cr3+ is bonded to six equivalent Se2- atoms to form CrSe6 octahedra that share corners with twelve TaSe6 pentagonal pyramids and faces with two equivalent TaSe6 pentagonal pyramids. All Cr–Se bond lengths are 2.55 Å. Se2- is bonded to three Ta3+ and one Cr3+ atom to form a mixture of distorted face, edge, and corner-sharing SeTa3Cr trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3Ta2AsS11 by Materials Project

K3Ta2AsS11 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S+1.64- atoms. There are a spread of K–S bond distances ranging from 3.31–3.59 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six S+1.64- atoms. There are a spread of K–S bond distances ranging from 3.19–3.69 Å. In the third K1+ site, K1+ is bonded in a 10-coordinate geometry to ten S+1.64- atoms. There are a spread of K–S bond distances ranging from 3.28–3.83 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded in a 7-coordinate geometry to seven S+1.64- atoms. There are a spread of Ta–S bond distances ranging from 2.24–2.80 Å. In the second Ta5+ site, Ta5+ is bonded in a 7-coordinate geometry to seven S+1.64- atoms. There are a spread of Ta–S bond distances ranging from 2.24–2.87 Å. As5+ is bonded in a trigonal non-coplanar geometry to three S+1.64- atoms. There are a spread of As–S bond distances ranging from 2.26–2.31 Å. There are eleven inequivalent S+1.64- sites. In the first S+1.64- site, S+1.64- is bonded in a 1-coordinate geometry to two K1+, one Ta5+, and one S+1.64- atom. The S–S bond length is 2.07 Å. In the second S+1.64- site, S+1.64- is bonded in an L-shaped geometry to one K1+, one Ta5+, and one As5+ atom. In the third S+1.64- site, S+1.64- is bonded in a 1-coordinate geometry to two K1+, one Ta5+, and one S+1.64- atom. The S–S bond length is 2.09 Å. In the fourth S+1.64- site, S+1.64- is bonded in a 1-coordinate geometry to four K1+ and one Ta5+ atom. In the fifth S+1.64- site, S+1.64- is bonded in a distorted single-bond geometry to four K1+ and one Ta5+ atom. In the sixth S+1.64- site, S+1.64- is bonded in a 2-coordinate geometry to two K1+, two Ta5+, and one S+1.64- atom. In the seventh S+1.64- site, S+1.64- is bonded in a 4-coordinate geometry to two equivalent K1+, one Ta5+, and one As5+ atom. In the eighth S+1.64- site, S+1.64- is bonded in a 1-coordinate geometry to one K1+, two Ta5+, and one S+1.64- atom. In the ninth S+1.64- site, S+1.64- is bonded in a distorted L-shaped geometry to two K1+, one Ta5+, and one As5+ atom. In the tenth S+1.64- site, S+1.64- is bonded in a 2-coordinate geometry to one K1+, two Ta5+, and one S+1.64- atom. The S–S bond length is 2.09 Å. In the eleventh S+1.64- site, S+1.64- is bonded in a 4-coordinate geometry to two K1+, one Ta5+, and one S+1.64- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaCu3Se3S by Materials Project

TaCu3Se3S is Stannite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Ta5+ is bonded to three equivalent Se2- and one S2- atom to form TaSe3S tetrahedra that share edges with six equivalent CuSe3S tetrahedra. All Ta–Se bond lengths are 2.46 Å. The Ta–S bond length is 2.32 Å. Cu1+ is bonded to three equivalent Se2- and one S2- atom to form CuSe3S tetrahedra that share corners with eight equivalent CuSe3S tetrahedra and edges with two equivalent TaSe3S tetrahedra. There are two shorter (2.47 Å) and one longer (2.49 Å) Cu–Se bond lengths. The Cu–S bond length is 2.35 Å. Se2- is bonded to one Ta5+ and three equivalent Cu1+ atoms to form distorted SeTaCu3 tetrahedra that share corners with two equivalent STaCu3 tetrahedra, corners with four equivalent SeTaCu3 tetrahedra, an edgeedge with one STaCu3 tetrahedra, and edges with two equivalent SeTaCu3 tetrahedra. S2- is bonded to one Ta5+ and three equivalent Cu1+ atoms to form distorted STaCu3 tetrahedra that share corners with six equivalent SeTaCu3 tetrahedra and edges with three equivalent SeTaCu3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta4Te16PtI8 by Materials Project

Ta4PtTe16I8 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Ta4PtTe16I8 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded in a 8-coordinate geometry to eight Te+0.88- atoms. There are a spread of Ta–Te bond distances ranging from 2.82–3.02 Å. In the second Ta5+ site, Ta5+ is bonded in a 8-coordinate geometry to eight Te+0.88- atoms. There are a spread of Ta–Te bond distances ranging from 2.82–3.11 Å. Pt2+ is bonded in an octahedral geometry to six Te+0.88- atoms. There are a spread of Pt–Te bond distances ranging from 2.74–2.79 Å. There are eight inequivalent Te+0.88- sites. In the first Te+0.88- site, Te+0.88- is bonded in a 6-coordinate geometry to two Ta5+ and one I1- atom. The Te–I bond length is 3.52 Å. In the second Te+0.88- site, Te+0.88- is bonded in a 3-coordinate geometry to two Ta5+, one Pt2+, and two equivalent I1- atoms. There are one shorter (4.28 Å) and one longer (4.44 Å) Te–I bond lengths. In the third Te+0.88- site, Te+0.88- is bonded in a 3-coordinate geometry to two Ta5+ and one I1- atom. The Te–I bond length is 3.29 Å. In the fourth Te+0.88- site, Te+0.88- is bonded in a 3-coordinate geometry to two Ta5+ and three equivalent I1- atoms. There are a spread of Te–I bond distances ranging from 3.25–4.06 Å. In the fifth Te+0.88- site, Te+0.88- is bonded in a 3-coordinate geometry to two Ta5+ and one I1- atom. The Te–I bond length is 2.94 Å. In the sixth Te+0.88- site, Te+0.88- is bonded in a 4-coordinate geometry to two Ta5+, one Pt2+, and three equivalent I1- atoms. There are a spread of Te–I bond distances ranging from 3.45–4.17 Å. In the seventh Te+0.88- site, Te+0.88- is bonded in a 4-coordinate geometry to two Ta5+, one Pt2+, and two I1- atoms. There are one shorter (3.17 Å) and one longer (4.03 Å) Te–I bond lengths. In the eighth Te+0.88- site, Te+0.88- is bonded in a 3-coordinate geometry to two Ta5+ and one I1- atom. The Te–I bond length is 3.02 Å. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a 1-coordinate geometry to ten Te+0.88- atoms. In the second I1- site, I1- is bonded in a 1-coordinate geometry to one Te+0.88- atom. In the third I1- site, I1- is bonded in a 5-coordinate geometry to two Te+0.88- atoms. In the fourth I1- site, I1- is bonded in a distorted single-bond geometry to one Te+0.88- atom.

36 MATERIALS SCIENCE↗