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DOE OSTI2020

Materials Data on Mg2Ta3N5 by Materials Project

Mg2Ta3N5 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six N3- atoms to form MgN6 octahedra that share corners with two equivalent MgN6 octahedra, corners with four TaN6 octahedra, edges with three MgN6 octahedra, and edges with nine TaN6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Mg–N bond distances ranging from 2.12–2.19 Å. In the second Mg2+ site, Mg2+ is bonded to six N3- atoms to form MgN6 octahedra that share corners with two equivalent TaN6 octahedra, corners with four MgN6 octahedra, edges with three MgN6 octahedra, and edges with nine TaN6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are four shorter (2.18 Å) and two longer (2.19 Å) Mg–N bond lengths. There are three inequivalent Ta+3.67+ sites. In the first Ta+3.67+ site, Ta+3.67+ is bonded to six N3- atoms to form TaN6 octahedra that share corners with two equivalent MgN6 octahedra, corners with four TaN6 octahedra, edges with six MgN6 octahedra, and edges with six TaN6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Ta–N bond distances ranging from 2.16–2.21 Å. In the second Ta+3.67+ site, Ta+3.67+ is bonded to six N3- atoms to form TaN6 octahedra that share corners with six TaN6 octahedra, edges with five TaN6 octahedra, and edges with seven MgN6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Ta–N bond distances ranging from 2.15–2.22 Å. In the third Ta+3.67+ site, Ta+3.67+ is bonded to six N3- atoms to form TaN6 octahedra that share corners with two equivalent TaN6 octahedra, corners with four MgN6 octahedra, edges with five MgN6 octahedra, and edges with seven TaN6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Ta–N bond distances ranging from 2.16–2.23 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded to three Mg2+ and three Ta+3.67+ atoms to form NMg3Ta3 octahedra that share corners with six NMg3Ta3 octahedra and edges with twelve NMg2Ta4 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. In the second N3- site, N3- is bonded to two equivalent Mg2+ and four Ta+3.67+ atoms to form a mixture of edge and corner-sharing NMg2Ta4 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. In the third N3- site, N3- is bonded to two equivalent Mg2+ and four Ta+3.67+ atoms to form a mixture of edge and corner-sharing NMg2Ta4 octahedra. The corner-sharing octahedra tilt angles range from 1–2°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta4Co2PdSe12 by Materials Project

Co2Ta4PdSe12 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Co2Ta4PdSe12 sheet oriented in the (2, 0, -1) direction. there are two inequivalent Ta+4.50+ sites. In the first Ta+4.50+ site, Ta+4.50+ is bonded to six Se2- atoms to form distorted TaSe6 pentagonal pyramids that share a cornercorner with one TaSe6 octahedra, edges with two equivalent TaSe6 pentagonal pyramids, and edges with two equivalent CoSe5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 52°. There are a spread of Ta–Se bond distances ranging from 2.53–2.64 Å. In the second Ta+4.50+ site, Ta+4.50+ is bonded to six Se2- atoms to form TaSe6 octahedra that share a cornercorner with one TaSe6 pentagonal pyramid, edges with four equivalent TaSe6 octahedra, and edges with two equivalent CoSe5 trigonal bipyramids. There are a spread of Ta–Se bond distances ranging from 2.55–2.72 Å. Co2+ is bonded to five Se2- atoms to form CoSe5 trigonal bipyramids that share edges with two equivalent TaSe6 octahedra, edges with two equivalent TaSe6 pentagonal pyramids, and edges with two equivalent CoSe5 trigonal bipyramids. There are three shorter (2.39 Å) and two longer (2.42 Å) Co–Se bond lengths. Pd2+ is bonded in a square co-planar geometry to four Se2- atoms. There are two shorter (2.47 Å) and two longer (2.49 Å) Pd–Se bond lengths. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Ta+4.50+ and one Pd2+ atom. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Ta+4.50+ and one Co2+ atom. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Ta+4.50+ atoms. In the fourth Se2- site, Se2- is bonded in a distorted T-shaped geometry to one Ta+4.50+ and two equivalent Co2+ atoms. In the fifth Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Ta+4.50+ and one Pd2+ atom. In the sixth Se2- site, Se2- is bonded in a 4-coordinate geometry to two Ta+4.50+ and two equivalent Co2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaTa2Tl by Materials Project

CaTa2Tl crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ca is bonded in a distorted body-centered cubic geometry to ten Ta and four equivalent Tl atoms. There are four shorter (3.04 Å) and six longer (3.51 Å) Ca–Ta bond lengths. All Ca–Tl bond lengths are 3.04 Å. There are two inequivalent Ta sites. In the first Ta site, Ta is bonded in a 4-coordinate geometry to six equivalent Ca, four equivalent Ta, and four equivalent Tl atoms. All Ta–Ta bond lengths are 3.04 Å. All Ta–Tl bond lengths are 3.04 Å. In the second Ta site, Ta is bonded to four equivalent Ca and four equivalent Ta atoms to form distorted edge-sharing TaCa4Ta4 tetrahedra. Tl is bonded in a distorted body-centered cubic geometry to four equivalent Ca and four equivalent Ta atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta3In2Cl9 by Materials Project

Ta3In2Cl9 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ta sites. In the first Ta site, Ta is bonded to five Cl atoms to form distorted corner-sharing TaCl5 square pyramids. There are a spread of Ta–Cl bond distances ranging from 2.47–2.66 Å. In the second Ta site, Ta is bonded to five Cl atoms to form distorted corner-sharing TaCl5 square pyramids. There are a spread of Ta–Cl bond distances ranging from 2.47–2.62 Å. In is bonded in a 3-coordinate geometry to three Cl atoms. There are a spread of In–Cl bond distances ranging from 3.07–3.15 Å. There are six inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted trigonal non-coplanar geometry to one Ta and two equivalent In atoms. In the second Cl site, Cl is bonded in a 2-coordinate geometry to two equivalent Ta atoms. In the third Cl site, Cl is bonded in a distorted trigonal planar geometry to one Ta and two equivalent In atoms. In the fourth Cl site, Cl is bonded in a 2-coordinate geometry to two Ta atoms. In the fifth Cl site, Cl is bonded in a 2-coordinate geometry to two Ta atoms. In the sixth Cl site, Cl is bonded in a 2-coordinate geometry to two equivalent Ta atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta6Mn(CS2)3 by Materials Project

Ta6Mn(CS2)3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ta+3.67+ sites. In the first Ta+3.67+ site, Ta+3.67+ is bonded to three C4- and three S2- atoms to form TaC3S3 octahedra that share corners with three TaC3S3 octahedra, edges with nine TaC3S3 octahedra, and a faceface with one MnS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are one shorter (2.23 Å) and two longer (2.24 Å) Ta–C bond lengths. There are two shorter (2.55 Å) and one longer (2.56 Å) Ta–S bond lengths. In the second Ta+3.67+ site, Ta+3.67+ is bonded to three C4- and three S2- atoms to form TaC3S3 octahedra that share corners with three TaC3S3 octahedra, corners with three equivalent MnS6 octahedra, and edges with nine TaC3S3 octahedra. The corner-sharing octahedra tilt angles range from 0–46°. There are one shorter (2.22 Å) and two longer (2.23 Å) Ta–C bond lengths. All Ta–S bond lengths are 2.52 Å. Mn2+ is bonded to six S2- atoms to form MnS6 octahedra that share corners with twelve equivalent TaC3S3 octahedra and faces with two equivalent TaC3S3 octahedra. The corner-sharing octahedral tilt angles are 46°. All Mn–S bond lengths are 2.48 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to six Ta+3.67+ atoms to form CTa6 octahedra that share corners with six STa3Mn trigonal pyramids, edges with six CTa6 octahedra, and edges with six STa3Mn trigonal pyramids. In the second C4- site, C4- is bonded to six Ta+3.67+ atoms to form CTa6 octahedra that share corners with six STa3Mn trigonal pyramids, edges with six equivalent CTa6 octahedra, and edges with six STa3Mn trigonal pyramids. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three Ta+3.67+ and one Mn2+ atom to form distorted STa3Mn trigonal pyramids that share corners with three CTa6 octahedra, corners with seven STa3Mn trigonal pyramids, edges with three CTa6 octahedra, and edges with two equivalent STa3Mn trigonal pyramids. The corner-sharing octahedral tilt angles are 10°. In the second S2- site, S2- is bonded to three Ta+3.67+ and one Mn2+ atom to form distorted STa3Mn trigonal pyramids that share corners with three CTa6 octahedra, corners with seven STa3Mn trigonal pyramids, edges with three CTa6 octahedra, and edges with two STa3Mn trigonal pyramids. The corner-sharing octahedral tilt angles are 10°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaBRu by Materials Project

TaRuB crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. there are two inequivalent Ta sites. In the first Ta site, Ta is bonded in a 11-coordinate geometry to six Ru and five B atoms. There are four shorter (2.76 Å) and two longer (2.89 Å) Ta–Ru bond lengths. There are four shorter (2.40 Å) and one longer (2.66 Å) Ta–B bond lengths. In the second Ta site, Ta is bonded in a 11-coordinate geometry to six Ru and five B atoms. There are two shorter (2.73 Å) and four longer (2.76 Å) Ta–Ru bond lengths. There are four shorter (2.49 Å) and one longer (2.58 Å) Ta–B bond lengths. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a 9-coordinate geometry to six Ta and three B atoms. There are two shorter (2.25 Å) and one longer (2.43 Å) Ru–B bond lengths. In the second Ru site, Ru is bonded in a 10-coordinate geometry to six Ta and four B atoms. There are two shorter (2.25 Å) and two longer (2.40 Å) Ru–B bond lengths. There are two inequivalent B sites. In the first B site, B is bonded in a 9-coordinate geometry to six Ta, two Ru, and one B atom. The B–B bond length is 1.95 Å. In the second B site, B is bonded in a 9-coordinate geometry to three Ta and six Ru atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta3(Bi2O7)2 by Materials Project

Ta3(Bi2O7)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. 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, corners with two equivalent BiO7 pentagonal bipyramids, and an edgeedge with one BiO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 34–36°. There are a spread of Ta–O bond distances ranging from 1.93–2.07 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 equivalent TaO6 octahedra, corners with two equivalent BiO7 pentagonal bipyramids, and edges with two equivalent BiO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 34–36°. There are a spread of Ta–O bond distances ranging from 1.96–2.06 Å. There are two inequivalent Bi+3.50+ sites. In the first Bi+3.50+ site, Bi+3.50+ is bonded to seven O2- atoms to form distorted BiO7 pentagonal bipyramids that share corners with three TaO6 octahedra, edges with two TaO6 octahedra, and edges with two equivalent BiO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 43–44°. There are a spread of Bi–O bond distances ranging from 2.28–2.59 Å. In the second Bi+3.50+ site, Bi+3.50+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.22–2.85 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ta+4.67+ and one Bi+3.50+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ta+4.67+ and three Bi+3.50+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Ta+4.67+ and three Bi+3.50+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Ta+4.67+ and three Bi+3.50+ atoms. In the fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Bi+3.50+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Ta+4.67+ and one Bi+3.50+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ta+4.67+ and one Bi+3.50+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta6Cr(CS2)3 by Materials Project

Ta6Cr(CS2)3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ta+3.67+ sites. In the first Ta+3.67+ site, Ta+3.67+ is bonded to three C4- and three S2- atoms to form TaC3S3 octahedra that share corners with three TaC3S3 octahedra, corners with three equivalent CrS6 octahedra, and edges with nine TaC3S3 octahedra. The corner-sharing octahedra tilt angles range from 0–46°. There are one shorter (2.22 Å) and two longer (2.23 Å) Ta–C bond lengths. There are two shorter (2.52 Å) and one longer (2.53 Å) Ta–S bond lengths. In the second Ta+3.67+ site, Ta+3.67+ is bonded to three C4- and three S2- atoms to form TaC3S3 octahedra that share corners with three TaC3S3 octahedra, edges with nine TaC3S3 octahedra, and a faceface with one CrS6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are one shorter (2.22 Å) and two longer (2.23 Å) Ta–C bond lengths. All Ta–S bond lengths are 2.56 Å. Cr2+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with twelve equivalent TaC3S3 octahedra and faces with two equivalent TaC3S3 octahedra. The corner-sharing octahedral tilt angles are 46°. There are two shorter (2.41 Å) and four longer (2.42 Å) Cr–S bond lengths. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to six Ta+3.67+ atoms to form CTa6 octahedra that share corners with six STa3Cr trigonal pyramids, edges with six equivalent CTa6 octahedra, and edges with six STa3Cr trigonal pyramids. In the second C4- site, C4- is bonded to six Ta+3.67+ atoms to form CTa6 octahedra that share corners with six STa3Cr trigonal pyramids, edges with six CTa6 octahedra, and edges with six STa3Cr trigonal pyramids. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three Ta+3.67+ and one Cr2+ atom to form distorted STa3Cr trigonal pyramids that share corners with three CTa6 octahedra, corners with seven STa3Cr trigonal pyramids, edges with three CTa6 octahedra, and edges with two STa3Cr trigonal pyramids. The corner-sharing octahedra tilt angles range from 10–11°. In the second S2- site, S2- is bonded to three Ta+3.67+ and one Cr2+ atom to form distorted STa3Cr trigonal pyramids that share corners with three CTa6 octahedra, corners with seven STa3Cr trigonal pyramids, edges with three CTa6 octahedra, and edges with two equivalent STa3Cr trigonal pyramids. The corner-sharing octahedra tilt angles range from 10–11°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta6Ti(CS2)3 by Materials Project

TiTa6(CS2)3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ti4+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with twelve equivalent TaC3S3 octahedra and faces with two equivalent TaC3S3 octahedra. The corner-sharing octahedral tilt angles are 46°. All Ti–S bond lengths are 2.44 Å. There are two inequivalent Ta+3.33+ sites. In the first Ta+3.33+ site, Ta+3.33+ is bonded to three C4- and three S2- atoms to form TaC3S3 octahedra that share corners with three equivalent TiS6 octahedra, corners with three TaC3S3 octahedra, and edges with nine TaC3S3 octahedra. The corner-sharing octahedra tilt angles range from 0–46°. All Ta–C bond lengths are 2.23 Å. All Ta–S bond lengths are 2.54 Å. In the second Ta+3.33+ site, Ta+3.33+ is bonded to three C4- and three S2- atoms to form TaC3S3 octahedra that share corners with three TaC3S3 octahedra, edges with nine TaC3S3 octahedra, and a faceface with one TiS6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. All Ta–C bond lengths are 2.23 Å. All Ta–S bond lengths are 2.56 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to six Ta+3.33+ atoms to form CTa6 octahedra that share corners with six STa3Ti trigonal pyramids, edges with six equivalent CTa6 octahedra, and edges with six STa3Ti trigonal pyramids. In the second C4- site, C4- is bonded to six Ta+3.33+ atoms to form CTa6 octahedra that share corners with six STa3Ti trigonal pyramids, edges with six CTa6 octahedra, and edges with six STa3Ti trigonal pyramids. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to one Ti4+ and three Ta+3.33+ atoms to form distorted STa3Ti trigonal pyramids that share corners with three CTa6 octahedra, corners with seven STa3Ti trigonal pyramids, edges with three CTa6 octahedra, and edges with two STa3Ti trigonal pyramids. The corner-sharing octahedral tilt angles are 10°. In the second S2- site, S2- is bonded to one Ti4+ and three Ta+3.33+ atoms to form distorted STa3Ti trigonal pyramids that share corners with three CTa6 octahedra, corners with seven STa3Ti trigonal pyramids, edges with three CTa6 octahedra, and edges with two equivalent STa3Ti trigonal pyramids. The corner-sharing octahedral tilt angles are 10°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta3Cr5N4 by Materials Project

(CrTaN)2TaCr3N2 crystallizes in the tetragonal P4mm space group. The structure is two-dimensional and consists of one CrTaN sheet oriented in the (0, 0, 1) direction and one TaCr3N2 sheet oriented in the (0, 0, 1) direction. In the CrTaN sheet, there are two inequivalent Ta sites. In the first Ta site, Ta is bonded to five N atoms to form a mixture of distorted corner and edge-sharing TaN5 square pyramids. There are four shorter (2.14 Å) and one longer (2.30 Å) Ta–N bond lengths. In the second Ta site, Ta is bonded to five N atoms to form a mixture of distorted corner and edge-sharing TaN5 square pyramids. There are four shorter (2.14 Å) and one longer (2.32 Å) Ta–N bond lengths. There are two inequivalent Cr sites. In the first Cr site, Cr is bonded in a single-bond geometry to one N atom. The Cr–N bond length is 2.10 Å. In the second Cr site, Cr is bonded in a single-bond geometry to one N atom. The Cr–N bond length is 2.08 Å. There are two inequivalent N sites. In the first N site, N is bonded to five Ta and one Cr atom to form a mixture of corner and edge-sharing NTa5Cr octahedra. The corner-sharing octahedral tilt angles are 19°. In the second N site, N is bonded to five Ta and one Cr atom to form a mixture of corner and edge-sharing NTa5Cr octahedra. The corner-sharing octahedral tilt angles are 18°. In the TaCr3N2 sheet, Ta is bonded to five N atoms to form TaN5 square pyramids that share corners with four equivalent TaN5 square pyramids, edges with four equivalent TaN5 square pyramids, and edges with four equivalent CrN5 square pyramids. There are four shorter (2.13 Å) and one longer (2.23 Å) Ta–N bond lengths. There are three inequivalent Cr sites. In the first Cr site, Cr is bonded in a single-bond geometry to one N atom. The Cr–N bond length is 2.06 Å. In the second Cr site, Cr is bonded in a single-bond geometry to one N atom. The Cr–N bond length is 1.87 Å. In the third Cr site, Cr is bonded to five N atoms to form CrN5 square pyramids that share corners with four equivalent CrN5 square pyramids, edges with four equivalent TaN5 square pyramids, and edges with four equivalent CrN5 square pyramids. There are four shorter (2.12 Å) and one longer (2.17 Å) Cr–N bond lengths. There are two inequivalent N sites. In the first N site, N is bonded to four equivalent Ta and two Cr atoms to form a mixture of corner and edge-sharing NTa4Cr2 octahedra. The corner-sharing octahedral tilt angles are 15°. In the second N site, N is bonded to one Ta and five Cr atoms to form NTaCr5 octahedra that share corners with four equivalent NTaCr5 octahedra and edges with eight NTa4Cr2 octahedra. The corner-sharing octahedral tilt angles are 12°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta6Co(CS2)3 by Materials Project

Ta6Co(CS2)3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ta+3.67+ sites. In the first Ta+3.67+ site, Ta+3.67+ is bonded to three C4- and three S2- atoms to form TaC3S3 octahedra that share corners with three TaC3S3 octahedra, corners with three equivalent CoS6 octahedra, and edges with nine TaC3S3 octahedra. The corner-sharing octahedra tilt angles range from 0–46°. There are a spread of Ta–C bond distances ranging from 2.22–2.24 Å. There are two shorter (2.51 Å) and one longer (2.52 Å) Ta–S bond lengths. In the second Ta+3.67+ site, Ta+3.67+ is bonded to three C4- and three S2- atoms to form TaC3S3 octahedra that share corners with three TaC3S3 octahedra, edges with nine TaC3S3 octahedra, and a faceface with one CoS6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are one shorter (2.22 Å) and two longer (2.24 Å) Ta–C bond lengths. All Ta–S bond lengths are 2.53 Å. Co2+ is bonded to six S2- atoms to form CoS6 octahedra that share corners with twelve equivalent TaC3S3 octahedra and faces with two equivalent TaC3S3 octahedra. The corner-sharing octahedral tilt angles are 46°. There are two shorter (2.34 Å) and four longer (2.35 Å) Co–S bond lengths. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to six Ta+3.67+ atoms to form CTa6 octahedra that share corners with six STa3Co trigonal pyramids, edges with six equivalent CTa6 octahedra, and edges with six STa3Co trigonal pyramids. In the second C4- site, C4- is bonded to six Ta+3.67+ atoms to form CTa6 octahedra that share corners with six STa3Co trigonal pyramids, edges with six CTa6 octahedra, and edges with six STa3Co trigonal pyramids. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three Ta+3.67+ and one Co2+ atom to form distorted STa3Co trigonal pyramids that share corners with three CTa6 octahedra, corners with seven STa3Co trigonal pyramids, edges with three CTa6 octahedra, and edges with two STa3Co trigonal pyramids. The corner-sharing octahedra tilt angles range from 9–11°. In the second S2- site, S2- is bonded to three Ta+3.67+ and one Co2+ atom to form distorted STa3Co trigonal pyramids that share corners with three CTa6 octahedra, corners with seven STa3Co trigonal pyramids, edges with three CTa6 octahedra, and edges with two equivalent STa3Co trigonal pyramids. The corner-sharing octahedra tilt angles range from 9–11°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta4Ga(Te3Se)2 by Materials Project

Ta4Ga(Te3Se)2 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent Ta+3.25+ sites. In the first Ta+3.25+ site, Ta+3.25+ is bonded in a 6-coordinate geometry to five Te2- and one Se2- atom. There are a spread of Ta–Te bond distances ranging from 2.74–3.02 Å. The Ta–Se bond length is 2.53 Å. In the second Ta+3.25+ site, Ta+3.25+ is bonded in a 6-coordinate geometry to four Te2- and two equivalent Se2- atoms. There are a spread of Ta–Te bond distances ranging from 2.75–3.04 Å. Both Ta–Se bond lengths are 2.57 Å. Ga3+ is bonded in a tetrahedral geometry to four Te2- atoms. All Ga–Te bond lengths are 2.65 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to three Ta+3.25+ and one Ga3+ atom to form a mixture of edge and corner-sharing TeTa3Ga tetrahedra. In the second Te2- site, Te2- is bonded to three Ta+3.25+ and one Ga3+ atom to form a mixture of edge and corner-sharing TeTa3Ga tetrahedra. In the third Te2- site, Te2- is bonded in a 5-coordinate geometry to three Ta+3.25+ atoms. Se2- is bonded in a 5-coordinate geometry to three Ta+3.25+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta8V(CS2)4 by Materials Project

Ta8V(CS2)4 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Ta+3.75+ sites. In the first Ta+3.75+ site, Ta+3.75+ is bonded to three equivalent C4- and three equivalent S2- atoms to form TaC3S3 octahedra that share corners with three equivalent TaC3S3 octahedra, edges with nine equivalent TaC3S3 octahedra, and a faceface with one VS6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ta–C bond lengths are 2.23 Å. All Ta–S bond lengths are 2.55 Å. In the second Ta+3.75+ site, Ta+3.75+ is bonded to three C4- and three S2- atoms to form TaC3S3 octahedra that share corners with two equivalent VS6 octahedra, corners with three equivalent TaC3S3 octahedra, and edges with nine TaC3S3 octahedra. The corner-sharing octahedra tilt angles range from 0–46°. All Ta–C bond lengths are 2.24 Å. There are one shorter (2.50 Å) and two longer (2.53 Å) Ta–S bond lengths. V2+ is bonded to six equivalent S2- atoms to form VS6 octahedra that share corners with twelve equivalent TaC3S3 octahedra and faces with two equivalent TaC3S3 octahedra. The corner-sharing octahedral tilt angles are 46°. All V–S bond lengths are 2.43 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to six Ta+3.75+ atoms to form CTa6 octahedra that share corners with six equivalent STa3V trigonal pyramids, edges with six CTa6 octahedra, and edges with four equivalent STa3V trigonal pyramids. In the second C4- site, C4- is bonded to six equivalent Ta+3.75+ atoms to form CTa6 octahedra that share edges with six equivalent CTa6 octahedra and edges with six equivalent STa3V trigonal pyramids. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Ta+3.75+ atoms. In the second S2- site, S2- is bonded to three Ta+3.75+ and one V2+ atom to form distorted STa3V trigonal pyramids that share corners with three equivalent CTa6 octahedra, corners with five equivalent STa3V trigonal pyramids, edges with three CTa6 octahedra, and edges with two equivalent STa3V trigonal pyramids. The corner-sharing octahedral tilt angles are 10°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta8Ni(CS2)4 by Materials Project

Ta8Ni(CS2)4 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Ta+3.75+ sites. In the first Ta+3.75+ site, Ta+3.75+ is bonded to three C4- and three S2- atoms to form TaC3S3 octahedra that share corners with two equivalent NiS6 octahedra, corners with three equivalent TaC3S3 octahedra, and edges with nine TaC3S3 octahedra. The corner-sharing octahedra tilt angles range from 0–46°. There are two shorter (2.23 Å) and one longer (2.24 Å) Ta–C bond lengths. There are one shorter (2.49 Å) and two longer (2.52 Å) Ta–S bond lengths. In the second Ta+3.75+ site, Ta+3.75+ is bonded to three equivalent C4- and three equivalent S2- atoms to form TaC3S3 octahedra that share corners with three equivalent TaC3S3 octahedra, edges with nine equivalent TaC3S3 octahedra, and a faceface with one NiS6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ta–C bond lengths are 2.23 Å. All Ta–S bond lengths are 2.53 Å. Ni2+ is bonded to six equivalent S2- atoms to form NiS6 octahedra that share corners with twelve equivalent TaC3S3 octahedra and faces with two equivalent TaC3S3 octahedra. The corner-sharing octahedral tilt angles are 46°. All Ni–S bond lengths are 2.40 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to six Ta+3.75+ atoms to form CTa6 octahedra that share corners with six equivalent STa3Ni trigonal pyramids, edges with six CTa6 octahedra, and edges with four equivalent STa3Ni trigonal pyramids. In the second C4- site, C4- is bonded to six equivalent Ta+3.75+ atoms to form CTa6 octahedra that share edges with six equivalent CTa6 octahedra and edges with six equivalent STa3Ni trigonal pyramids. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three Ta+3.75+ and one Ni2+ atom to form distorted STa3Ni trigonal pyramids that share corners with three equivalent CTa6 octahedra, corners with five equivalent STa3Ni trigonal pyramids, edges with three CTa6 octahedra, and edges with two equivalent STa3Ni trigonal pyramids. The corner-sharing octahedra tilt angles range from 9–10°. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Ta+3.75+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta3Tl2Cl9 by Materials Project

Ta3Tl2Cl9 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ta sites. In the first Ta site, Ta is bonded to five Cl atoms to form distorted corner-sharing TaCl5 square pyramids. There are four shorter (2.48 Å) and one longer (2.60 Å) Ta–Cl bond lengths. In the second Ta site, Ta is bonded to five Cl atoms to form distorted corner-sharing TaCl5 square pyramids. There are a spread of Ta–Cl bond distances ranging from 2.47–2.65 Å. Tl is bonded in a 4-coordinate geometry to four Cl atoms. There are a spread of Tl–Cl bond distances ranging from 3.15–3.28 Å. There are six inequivalent Cl sites. In the first Cl site, Cl is bonded in a 2-coordinate geometry to two equivalent Ta atoms. In the second Cl site, Cl is bonded in a 2-coordinate geometry to two Ta atoms. In the third Cl site, Cl is bonded in a 2-coordinate geometry to two equivalent Ta atoms. In the fourth Cl site, Cl is bonded in a distorted single-bond geometry to one Ta and three equivalent Tl atoms. In the fifth Cl site, Cl is bonded in a 2-coordinate geometry to two Ta atoms. In the sixth Cl site, Cl is bonded in a distorted trigonal planar geometry to one Ta and two equivalent Tl atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeTa7O19 by Materials Project

CeTa7O19 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Ce3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.46–2.71 Å. There are five 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 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 third 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 fourth 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 fifth Ta5+ site, Ta5+ is bonded in an octahedral geometry to six O2- atoms. There are three shorter (2.01 Å) and three longer (2.02 Å) Ta–O bond lengths. There are nineteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three Ta5+ atoms. The O–Ta bond length is 2.00 Å. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three Ta5+ atoms. The O–Ta bond length is 2.51 Å. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three Ta5+ atoms. The O–Ta bond length is 1.99 Å. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three Ta5+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three Ta5+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three Ta5+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ce3+ and two Ta5+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ce3+ and two Ta5+ atoms. The O–Ta bond length is 2.04 Å. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ce3+ and two Ta5+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ce3+ and two Ta5+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ce3+ and two Ta5+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ce3+ and two Ta5+ atoms. The O–Ta bond length is 2.04 Å. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ce3+ and three Ta5+ atoms. The O–Ta bond length is 2.08 Å. In the fourteenth O2- site, O2- is bonded in a trigonal planar geometry to three Ta5+ atoms. The O–Ta bond length is 2.01 Å. In the fifteenth O2- site, O2- is bonded in a trigonal planar geometry to three Ta5+ atoms. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ce3+ and three 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 equivalent Ta5+ atoms. In the nineteenth O2- site, O2- is bonded in a linear geometry to two Ta5+ atoms. The O–Ta bond length is 1.93 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta3B4W3 by Materials Project

Ta3W3B4 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Ta sites. In the first Ta site, Ta is bonded in a 10-coordinate geometry to six W and four B atoms. There are a spread of Ta–W bond distances ranging from 2.77–2.80 Å. There are a spread of Ta–B bond distances ranging from 2.47–2.50 Å. In the second Ta site, Ta is bonded in a distorted hexagonal planar geometry to six B atoms. There are four shorter (2.42 Å) and two longer (2.48 Å) Ta–B bond lengths. There are two inequivalent W sites. In the first W site, W is bonded in a 10-coordinate geometry to four equivalent Ta and six B atoms. There are four shorter (2.43 Å) and two longer (2.47 Å) W–B bond lengths. In the second W site, W is bonded in a 10-coordinate geometry to four equivalent Ta and six B atoms. There are a spread of W–B bond distances ranging from 2.39–2.47 Å. There are three inequivalent B sites. In the first B site, B is bonded in a 9-coordinate geometry to two equivalent Ta, six W, and one B atom. The B–B bond length is 1.93 Å. In the second B site, B is bonded in a 9-coordinate geometry to four Ta, four equivalent W, and one B atom. In the third B site, B is bonded in a 9-coordinate geometry to four Ta, four W, and one B atom. The B–B bond length is 1.96 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta5Al3C by Materials Project

Ta5Al3C crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Ta sites. In the first Ta site, Ta is bonded in a 2-coordinate geometry to five equivalent Al and two equivalent C atoms. There are a spread of Ta–Al bond distances ranging from 2.76–3.01 Å. Both Ta–C bond lengths are 2.25 Å. In the second Ta site, Ta is bonded in a 8-coordinate geometry to two equivalent Ta and six equivalent Al atoms. Both Ta–Ta bond lengths are 2.68 Å. All Ta–Al bond lengths are 2.72 Å. Al is bonded in a 9-coordinate geometry to nine Ta atoms. C is bonded to six equivalent Ta atoms to form face-sharing CTa6 octahedra.

36 MATERIALS SCIENCE↗