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DOE OSTI2020

Materials Data on Eu2Ta2O7 by Materials Project

Eu2Ta2O7 is Pb (Zr_0.50 Ti_0.48) O_3-like structured and crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Eu2+ sites. In the first Eu2+ site, Eu2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Eu–O bond distances ranging from 2.44–2.97 Å. In the second Eu2+ site, Eu2+ is bonded to twelve O2- atoms to form distorted EuO12 cuboctahedra that share corners with six equivalent EuO12 cuboctahedra, faces with four equivalent EuO12 cuboctahedra, and faces with eight TaO6 octahedra. There are a spread of Eu–O bond distances ranging from 2.53–3.01 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with four TaO6 octahedra and faces with two equivalent EuO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 12–32°. There are a spread of Ta–O bond distances ranging from 1.87–2.24 Å. 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 six equivalent EuO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 9–32°. There are a spread of Ta–O bond distances ranging from 1.88–2.18 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Eu2+ and two Ta5+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Eu2+ and one Ta5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Eu2+ and two equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Eu2+ and two Ta5+ atoms. In the fifth O2- site, O2- is bonded to three equivalent Eu2+ and one Ta5+ atom to form corner-sharing OEu3Ta tetrahedra. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Eu2+ and two equivalent Ta5+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent Eu2+ and two equivalent Ta5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KTa3(TeO6)2 by Materials Project

KTa3(TeO6)2 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.92–3.24 Å. 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 8–18°. There are a spread of Ta–O bond distances ranging from 1.88–2.12 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 5–18°. There are a spread of Ta–O bond distances ranging from 1.87–2.12 Å. Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There is one shorter (1.90 Å) and two longer (1.91 Å) Te–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Ta5+, and one Te4+ atom. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Ta5+, and one Te4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+ and two Ta5+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ta5+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the seventh O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3LaTa2(FeO6)2 by Materials Project

Sr3LaTa2(FeO6)2 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–2.99 Å. In the second Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–3.03 Å. In the third Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–3.03 Å. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.43–2.84 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 17–23°. There are a spread of Ta–O bond distances ranging from 1.95–2.06 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 18–29°. There are a spread of Ta–O bond distances ranging from 1.96–2.09 Å. There are two inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six TaO6 octahedra. The corner-sharing octahedra tilt angles range from 17–23°. There are a spread of Fe–O bond distances ranging from 2.04–2.09 Å. In the second Fe+2.50+ site, Fe+2.50+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six TaO6 octahedra. The corner-sharing octahedra tilt angles range from 20–29°. There are a spread of Fe–O bond distances ranging from 2.11–2.15 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one La3+, one Ta5+, and one Fe+2.50+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one Ta5+, and one Fe+2.50+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+, one Ta5+, and one Fe+2.50+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one La3+, one Ta5+, and one Fe+2.50+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one La3+, one Ta5+, and one Fe+2.50+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one La3+, one Ta5+, and one Fe+2.50+ atom. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+, one Ta5+, and one Fe+2.50+ atom. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one La3+, one Ta5+, and one Fe+2.50+ atom. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one La3+, one Ta5+, and one Fe+2.50+ atom. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+, one Ta5+, and one Fe+2.50+ atom. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one La3+, one Ta5+, and one Fe+2.50+ atom. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one La3+, one Ta5+, and one Fe+2.50+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2GdTa5O15 by Materials Project

Na2GdTa5O15 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are two shorter (2.72 Å) and four longer (2.91 Å) Na–O bond lengths. Gd3+ is bonded to twelve O2- atoms to form GdO12 cuboctahedra that share faces with two equivalent GdO12 cuboctahedra and faces with eight equivalent TaO6 octahedra. There are four shorter (2.60 Å) and eight longer (2.67 Å) Gd–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 0–32°. 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 GdO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 12–41°. 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 2-coordinate geometry to one Gd3+ 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 Ta5+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Gd3+ and two equivalent Ta5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta4FeCoO12 by Materials Project

Ta4FeCoO12 is beta Vanadium nitride-derived structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with four equivalent TaO6 octahedra, corners with four equivalent CoO6 octahedra, an edgeedge with one TaO6 octahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 43–50°. There are a spread of Ta–O bond distances ranging from 1.98–2.03 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with four equivalent TaO6 octahedra, corners with four equivalent FeO6 octahedra, an edgeedge with one TaO6 octahedra, and an edgeedge with one CoO6 octahedra. The corner-sharing octahedra tilt angles range from 43–51°. There are a spread of Ta–O bond distances ranging from 1.99–2.02 Å. Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with eight equivalent TaO6 octahedra and edges with two equivalent TaO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are two shorter (2.13 Å) and four longer (2.16 Å) Fe–O bond lengths. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with eight equivalent TaO6 octahedra and edges with two equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are four shorter (2.05 Å) and two longer (2.15 Å) Co–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ta5+ and one Fe2+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ta5+ and one Co2+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ta5+ and one Co2+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Ta5+ and one Fe2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaN2Cl5 by Materials Project

(Ta2NCl10)2(N2)3 crystallizes in the tetragonal P4/mnc 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 2.13 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↗
DOE OSTI2020

Materials Data on KYTa2O7 by Materials Project

KYTa2O7 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. K1+ is bonded to eight O2- atoms to form KO8 hexagonal bipyramids that share edges with two equivalent KO8 hexagonal bipyramids, edges with four equivalent YO8 hexagonal bipyramids, and edges with six TaO6 octahedra. There are two shorter (2.53 Å) and six longer (2.78 Å) K–O bond lengths. Y3+ is bonded to eight O2- atoms to form distorted YO8 hexagonal bipyramids that share edges with two equivalent YO8 hexagonal bipyramids, edges with four equivalent KO8 hexagonal bipyramids, and edges with six TaO6 octahedra. There are a spread of Y–O bond distances ranging from 2.12–2.73 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra, edges with two equivalent KO8 hexagonal bipyramids, and edges with four equivalent YO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 41–42°. There are two shorter (1.99 Å) and four longer (2.01 Å) Ta–O bond lengths. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra, edges with two equivalent YO8 hexagonal bipyramids, and edges with four equivalent KO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 36–41°. There are two shorter (1.99 Å) and four longer (2.02 Å) Ta–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent K1+ and two equivalent Y3+ atoms to form distorted corner-sharing OK2Y2 tetrahedra. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Y3+ and two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+ and two equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one K1+, one Y3+, and two Ta5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3Ta4Ti4O21 by Materials Project

Ba3Ti4Ta4O21 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.21 Å. In the second Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.82–3.24 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with four TaO6 octahedra, an edgeedge with one TiO6 octahedra, and an edgeedge with one TaO6 octahedra. The corner-sharing octahedra tilt angles range from 22–44°. There are a spread of Ti–O bond distances ranging from 1.89–2.10 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two TiO6 octahedra, corners with three TaO6 octahedra, an edgeedge with one TiO6 octahedra, and an edgeedge with one TaO6 octahedra. The corner-sharing octahedra tilt angles range from 21–45°. There are a spread of Ti–O bond distances ranging from 1.86–2.09 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra and corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 37–41°. There are a spread of Ta–O bond distances ranging from 1.98–2.03 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with three TiO6 octahedra, and edges with two TiO6 octahedra. The corner-sharing octahedra tilt angles range from 22–45°. There are a spread of Ta–O bond distances ranging from 1.92–2.06 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+, one Ti4+, and one Ta5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Ti4+, and one Ta5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two Ta5+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ba2+, one Ti4+, and one Ta5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ba2+, one Ti4+, and one Ta5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ba2+ and two equivalent Ti4+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, two Ti4+, and one Ta5+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, two Ti4+, and one Ta5+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, two Ti4+, and one Ta5+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Ti4+, and one Ta5+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+ and two Ta5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaTe4Os by Materials Project

TaOsTe4 crystallizes in the orthorhombic Pmn2_1 space group. The structure is two-dimensional and consists of two TaOsTe4 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 four TaTe6 octahedra and edges with two equivalent OsTe6 pentagonal pyramids. There are a spread of Ta–Te bond distances ranging from 2.71–2.96 Å. In the second Ta5+ site, Ta5+ is bonded to six Te2- atoms to form distorted TaTe6 octahedra that share edges with two equivalent OsTe6 octahedra and edges with four TaTe6 octahedra. There are a spread of Ta–Te bond distances ranging from 2.70–2.94 Å. There are two inequivalent Os3+ sites. In the first Os3+ site, Os3+ is bonded to six Te2- atoms to form distorted OsTe6 octahedra that share edges with two equivalent TaTe6 octahedra, edges with two equivalent OsTe6 octahedra, and edges with two equivalent OsTe6 pentagonal pyramids. There are a spread of Os–Te bond distances ranging from 2.69–2.77 Å. In the second Os3+ site, Os3+ is bonded to six Te2- atoms to form distorted OsTe6 pentagonal pyramids that share edges with two equivalent TaTe6 octahedra, edges with two equivalent OsTe6 octahedra, and edges with two equivalent OsTe6 pentagonal pyramids. There are a spread of Os–Te bond distances ranging from 2.69–2.78 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 Os3+ atoms. In the third Te2- site, Te2- is bonded in a distorted trigonal non-coplanar geometry to three Os3+ atoms. In the fourth Te2- site, Te2- is bonded in a 3-coordinate geometry to one Ta5+ and two equivalent Os3+ atoms. In the fifth Te2- site, Te2- is bonded in a distorted trigonal non-coplanar geometry to three Os3+ atoms. In the sixth Te2- site, Te2- is bonded in a 3-coordinate geometry to two equivalent Ta5+ and one Os3+ 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 Os3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3Ta2AsS11 by Materials Project

Rb3Ta2AsS11 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten S+1.64- atoms. There are a spread of Rb–S bond distances ranging from 3.28–4.06 Å. In the second Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten S+1.64- atoms. There are a spread of Rb–S bond distances ranging from 3.38–3.89 Å. In the third Rb1+ site, Rb1+ is bonded in a 1-coordinate geometry to seven S+1.64- atoms. There are a spread of Rb–S bond distances ranging from 3.41–3.69 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 2.23–2.88 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 Rb1+, one Ta5+, and one S+1.64- atom. The S–S bond length is 2.09 Å. In the second S+1.64- site, S+1.64- is bonded in a distorted single-bond geometry to four Rb1+ and one Ta5+ atom. In the third S+1.64- site, S+1.64- is bonded in an L-shaped geometry to two Rb1+, one Ta5+, and one As5+ atom. In the fourth S+1.64- site, S+1.64- is bonded in a 1-coordinate geometry to two Rb1+, one Ta5+, and one S+1.64- atom. The S–S bond length is 2.07 Å. In the fifth S+1.64- site, S+1.64- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Ta5+, and one As5+ atom. In the sixth S+1.64- site, S+1.64- is bonded in a 2-coordinate geometry to one Rb1+, two Ta5+, and one S+1.64- atom. In the seventh S+1.64- site, S+1.64- is bonded in a 2-coordinate geometry to two Rb1+, two Ta5+, and one S+1.64- atom. In the eighth S+1.64- site, S+1.64- is bonded in a 1-coordinate geometry to three Rb1+, two Ta5+, and one S+1.64- atom. The S–S bond length is 2.09 Å. In the ninth S+1.64- site, S+1.64- is bonded in a 1-coordinate geometry to two Rb1+, one Ta5+, and one S+1.64- atom. In the tenth S+1.64- site, S+1.64- is bonded in a 1-coordinate geometry to four Rb1+ and one Ta5+ atom. In the eleventh S+1.64- site, S+1.64- is bonded in a distorted L-shaped geometry to three Rb1+, one Ta5+, and one As5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Eu5Ta4O15 by Materials Project

Eu5Ta4O15 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are three inequivalent Eu2+ sites. In the first Eu2+ site, Eu2+ is bonded to twelve O2- atoms to form EuO12 cuboctahedra that share corners with six equivalent EuO12 cuboctahedra and faces with eight TaO6 octahedra. There are six shorter (2.80 Å) and six longer (2.85 Å) Eu–O bond lengths. In the second Eu2+ site, Eu2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Eu–O bond distances ranging from 2.49–3.13 Å. In the third Eu2+ site, Eu2+ is bonded in a 9-coordinate geometry to nine equivalent O2- atoms. There are three shorter (2.50 Å) and six longer (2.89 Å) Eu–O bond lengths. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and faces with three equivalent EuO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are three shorter (1.98 Å) and three longer (2.04 Å) Ta–O bond lengths. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with three equivalent TaO6 octahedra and a faceface with one EuO12 cuboctahedra. The corner-sharing octahedral tilt angles are 8°. There are three shorter (1.90 Å) and three longer (2.15 Å) Ta–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Eu2+ and two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three Eu2+ and two Ta5+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four Eu2+ and one Ta5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaSeS by Materials Project

TaSeS is trigonal omega-derived structured and crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one TaSeS sheet oriented in the (0, 0, 1) direction. Ta4+ is bonded to three equivalent Se2- and three equivalent S2- atoms to form edge-sharing TaSe3S3 octahedra. All Ta–Se bond lengths are 2.62 Å. All Ta–S bond lengths are 2.49 Å. Se2- is bonded in a 3-coordinate geometry to three equivalent Ta4+ atoms. S2- is bonded in a distorted T-shaped geometry to three equivalent Ta4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KLuTa2O7 by Materials Project

KLuTa2O7 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. K1+ is bonded to eight O2- atoms to form KO8 hexagonal bipyramids that share edges with two equivalent KO8 hexagonal bipyramids and edges with six TaO6 octahedra. There are a spread of K–O bond distances ranging from 2.56–2.76 Å. Lu3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Lu–O bond distances ranging from 2.08–2.72 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and edges with two equivalent KO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 42°. 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 edges with four equivalent KO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 37–42°. There is two shorter (1.97 Å) and four longer (2.01 Å) Ta–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent K1+ and two equivalent Lu3+ atoms to form distorted corner-sharing OK2Lu2 tetrahedra. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Lu3+ and two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+ and two equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one K1+, one Lu3+, and two Ta5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HoTa5Ag2O15 by Materials Project

HoTa5Ag2O15 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. 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 (2.59 Å) and eight longer (2.64 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 13–43°. There are a spread of Ta–O bond distances ranging from 1.93–2.04 Å. Ag1+ is bonded in a 2-coordinate geometry to nine O2- atoms. There are a spread of Ag–O bond distances ranging from 2.67–3.13 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 Ho3+, 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 2-coordinate geometry to two equivalent Ho3+ and two equivalent Ta5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrTaNO2 by Materials Project

SrTaO2N is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. Sr2+ is bonded to four equivalent N3- and eight O2- atoms to form SrN4O8 cuboctahedra that share corners with twelve equivalent SrN4O8 cuboctahedra, faces with six equivalent SrN4O8 cuboctahedra, and faces with eight equivalent TaN2O4 octahedra. There are two shorter (2.81 Å) and two longer (2.94 Å) Sr–N bond lengths. There are four shorter (2.88 Å) and four longer (2.89 Å) Sr–O bond lengths. Ta5+ is bonded to two equivalent N3- and four O2- atoms to form TaN2O4 octahedra that share corners with six equivalent TaN2O4 octahedra and faces with eight equivalent SrN4O8 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–7°. Both Ta–N bond lengths are 2.05 Å. There are a spread of Ta–O bond distances ranging from 1.98–2.09 Å. N3- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Ta5+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Ta5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TmTa5Ag2O15 by Materials Project

TmTa5Ag2O15 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Tm3+ is bonded to twelve O2- atoms to form TmO12 cuboctahedra that share faces with two equivalent TmO12 cuboctahedra and faces with eight equivalent TaO6 octahedra. There are four shorter (2.55 Å) and eight longer (2.64 Å) Tm–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 0–32°. 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 TmO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 13–42°. There are a spread of Ta–O bond distances ranging from 1.92–2.04 Å. Ag1+ is bonded in a 2-coordinate geometry to nine O2- atoms. There are a spread of Ag–O bond distances ranging from 2.69–3.14 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 3-coordinate geometry to one Tm3+, 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 2-coordinate geometry to two equivalent Tm3+ and two equivalent Ta5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErTa5Ag2O15 by Materials Project

ErTa5Ag2O15 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Er3+ is bonded to twelve O2- atoms to form ErO12 cuboctahedra that share faces with two equivalent ErO12 cuboctahedra and faces with eight equivalent TaO6 octahedra. There are four shorter (2.57 Å) and eight longer (2.65 Å) Er–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 0–32°. 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 ErO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 13–42°. 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 2.69–3.13 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 Er3+, 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 2-coordinate geometry to two equivalent Er3+ and two equivalent Ta5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K4Ta3NbO12 by Materials Project

K4Ta3NbO12 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with twelve KO12 cuboctahedra, faces with six KO12 cuboctahedra, a faceface with one NbO6 octahedra, and faces with seven TaO6 octahedra. All K–O bond lengths are 2.85 Å. In the second K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with twelve KO12 cuboctahedra, faces with six KO12 cuboctahedra, faces with three equivalent NbO6 octahedra, and faces with five TaO6 octahedra. All K–O bond lengths are 2.85 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with three equivalent TaO6 octahedra, corners with three equivalent NbO6 octahedra, and faces with eight KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ta–O bond lengths are 2.01 Å. In the second Ta5+ site, Ta5+ is bonded to six equivalent O2- atoms to form TaO6 octahedra that share corners with six equivalent TaO6 octahedra and faces with eight KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ta–O bond lengths are 2.02 Å. Nb5+ is bonded to six equivalent O2- atoms to form NbO6 octahedra that share corners with six equivalent TaO6 octahedra and faces with eight KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Nb–O bond lengths are 2.03 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four K1+ and two Ta5+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four K1+, one Ta5+, and one Nb5+ atom.

36 MATERIALS SCIENCE↗