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DOE OSTI2020

Materials Data on Ta2Te3 by Materials Project

Ta2Te3 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Ta2Te3 sheet oriented in the (2, 0, -1) direction. there are two inequivalent Ta3+ sites. In the first Ta3+ site, Ta3+ is bonded to six Te2- atoms to form distorted TaTe6 pentagonal pyramids that share a cornercorner with one TaTe5 trigonal bipyramid, edges with four equivalent TaTe6 pentagonal pyramids, edges with two equivalent TaTe5 trigonal bipyramids, and a faceface with one TaTe6 pentagonal pyramid. There are two shorter (2.81 Å) and four longer (2.90 Å) Ta–Te bond lengths. In the second Ta3+ site, Ta3+ is bonded to five Te2- atoms to form distorted TaTe5 trigonal bipyramids that share a cornercorner with one TaTe6 pentagonal pyramid, edges with two equivalent TaTe6 pentagonal pyramids, and edges with four equivalent TaTe5 trigonal bipyramids. There are four shorter (2.81 Å) and one longer (2.89 Å) Ta–Te bond lengths. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 4-coordinate geometry to four Ta3+ atoms. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to three Ta3+ atoms. In the third Te2- site, Te2- is bonded in a 4-coordinate geometry to four equivalent Ta3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaTaN2O by Materials Project

LaTaON2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to six N3- and two equivalent O2- atoms. There are a spread of La–N bond distances ranging from 2.47–2.97 Å. Both La–O bond lengths are 2.60 Å. Ta5+ is bonded to four N3- and two equivalent O2- atoms to form corner-sharing TaN4O2 octahedra. The corner-sharing octahedra tilt angles range from 8–28°. All Ta–N bond lengths are 2.08 Å. Both Ta–O bond lengths are 2.05 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 2-coordinate geometry to four equivalent La3+ and two equivalent Ta5+ atoms. In the second N3- site, N3- is bonded in a 4-coordinate geometry to two equivalent La3+ and two equivalent Ta5+ atoms. O2- is bonded in a 4-coordinate geometry to two equivalent La3+ and two equivalent Ta5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrTaNO2 by Materials Project

SrTaO2N crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Sr2+ is bonded to four equivalent N3- and eight equivalent O2- atoms to form distorted SrN4O8 cuboctahedra that share corners with twelve equivalent SrN4O8 cuboctahedra, faces with six equivalent SrN4O8 cuboctahedra, and faces with eight equivalent TaN2O4 octahedra. All Sr–N bond lengths are 2.84 Å. There are four shorter (2.64 Å) and four longer (3.14 Å) Sr–O bond lengths. Ta5+ is bonded to two equivalent N3- and four equivalent 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 0–20°. Both Ta–N bond lengths are 2.06 Å. All Ta–O bond lengths are 2.04 Å. N3- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Ta5+ atoms. O2- is bonded in a 4-coordinate geometry to four equivalent Sr2+ and two equivalent Ta5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrTaNO by Materials Project

ZrTaNO crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Zr2+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All Zr–O bond lengths are 2.12 Å. Ta3+ is bonded to three equivalent N3- and two equivalent O2- atoms to form corner-sharing TaN3O2 trigonal bipyramids. All Ta–N bond lengths are 2.12 Å. Both Ta–O bond lengths are 2.28 Å. N3- is bonded in a trigonal planar geometry to three equivalent Ta3+ atoms. O2- is bonded to three equivalent Zr2+ and two equivalent Ta3+ atoms to form corner-sharing OZr3Ta2 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsTaPS6 by Materials Project

CsTaPS6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 11-coordinate geometry to eleven S+1.83- atoms. There are a spread of Cs–S bond distances ranging from 3.58–4.20 Å. In the second Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine S+1.83- atoms. There are a spread of Cs–S bond distances ranging from 3.55–4.24 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to seven S+1.83- atoms to form distorted TaS7 pentagonal bipyramids that share a cornercorner with one PS4 tetrahedra, an edgeedge with one PS4 tetrahedra, and a faceface with one TaS7 pentagonal bipyramid. There are a spread of Ta–S bond distances ranging from 2.21–2.77 Å. In the second Ta5+ site, Ta5+ is bonded to seven S+1.83- atoms to form distorted TaS7 pentagonal bipyramids that share edges with two PS4 tetrahedra and a faceface with one TaS7 pentagonal bipyramid. There are a spread of Ta–S bond distances ranging from 2.28–2.63 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four S+1.83- atoms to form PS4 tetrahedra that share a cornercorner with one TaS7 pentagonal bipyramid and an edgeedge with one TaS7 pentagonal bipyramid. There are a spread of P–S bond distances ranging from 1.99–2.09 Å. In the second P5+ site, P5+ is bonded to four S+1.83- atoms to form PS4 tetrahedra that share edges with two TaS7 pentagonal bipyramids. There are a spread of P–S bond distances ranging from 2.03–2.07 Å. There are twelve inequivalent S+1.83- sites. In the first S+1.83- site, S+1.83- is bonded in a distorted L-shaped geometry to two Cs1+, one Ta5+, and one P5+ atom. In the second S+1.83- site, S+1.83- is bonded in a 2-coordinate geometry to two Cs1+, one Ta5+, and one P5+ atom. In the third S+1.83- site, S+1.83- is bonded in a distorted single-bond geometry to two Cs1+ and one Ta5+ atom. In the fourth S+1.83- site, S+1.83- is bonded in a distorted L-shaped geometry to two Cs1+, one Ta5+, and one P5+ atom. In the fifth S+1.83- site, S+1.83- is bonded in a 2-coordinate geometry to two Ta5+ and one S+1.83- atom. The S–S bond length is 2.09 Å. In the sixth S+1.83- site, S+1.83- is bonded in a distorted L-shaped geometry to one Cs1+, one Ta5+, and one P5+ atom. In the seventh S+1.83- site, S+1.83- is bonded in a distorted L-shaped geometry to three Cs1+, one Ta5+, and one P5+ atom. In the eighth S+1.83- site, S+1.83- is bonded in a distorted L-shaped geometry to three Cs1+, one Ta5+, and one P5+ atom. In the ninth S+1.83- site, S+1.83- is bonded in a distorted single-bond geometry to two Cs1+ and one P5+ atom. In the tenth S+1.83- site, S+1.83- is bonded in an L-shaped geometry to one Cs1+, one Ta5+, and one P5+ atom. In the eleventh S+1.83- site, S+1.83- is bonded in a 2-coordinate geometry to two Ta5+ and one S+1.83- atom. In the twelfth S+1.83- site, S+1.83- is bonded in a 1-coordinate geometry to two Cs1+ and two Ta5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta2O5 by Materials Project

Ta2O5 crystallizes in the orthorhombic Pmmm 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 a mixture of edge and corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–58°. There are two shorter (1.95 Å) and four longer (2.19 Å) Ta–O bond lengths. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–58°. There are a spread of Ta–O bond distances ranging from 1.85–2.09 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to three Ta5+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2LiTaS4 by Materials Project

Rb2LiTaS4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to eight S2- atoms to form distorted RbS8 hexagonal bipyramids that share corners with two equivalent RbS8 hexagonal bipyramids, corners with four TaS4 tetrahedra, a cornercorner with one LiS5 trigonal bipyramid, edges with three RbS8 hexagonal bipyramids, edges with three equivalent RbS7 pentagonal bipyramids, edges with two TaS4 tetrahedra, edges with three equivalent LiS4 tetrahedra, an edgeedge with one LiS5 trigonal bipyramid, and a faceface with one RbS8 hexagonal bipyramid. There are a spread of Rb–S bond distances ranging from 3.37–3.73 Å. In the second Rb1+ site, Rb1+ is bonded to eight S2- atoms to form distorted RbS8 hexagonal bipyramids that share corners with two equivalent RbS8 hexagonal bipyramids, corners with two equivalent RbS7 pentagonal bipyramids, corners with two equivalent LiS4 tetrahedra, corners with two TaS4 tetrahedra, edges with two equivalent RbS8 hexagonal bipyramids, an edgeedge with one RbS7 pentagonal bipyramid, an edgeedge with one LiS4 tetrahedra, edges with three TaS4 tetrahedra, edges with three equivalent LiS5 trigonal bipyramids, and a faceface with one RbS8 hexagonal bipyramid. There are a spread of Rb–S bond distances ranging from 3.39–3.85 Å. In the third Rb1+ site, Rb1+ is bonded to seven S2- atoms to form distorted RbS7 pentagonal bipyramids that share corners with two equivalent RbS8 hexagonal bipyramids, corners with two equivalent RbS7 pentagonal bipyramids, a cornercorner with one LiS4 tetrahedra, a cornercorner with one TaS4 tetrahedra, corners with two equivalent LiS5 trigonal bipyramids, edges with four RbS8 hexagonal bipyramids, edges with two equivalent RbS7 pentagonal bipyramids, edges with three equivalent TaS4 tetrahedra, and an edgeedge with one LiS5 trigonal bipyramid. There are a spread of Rb–S bond distances ranging from 3.45–3.73 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Rb–S bond distances ranging from 3.41–3.71 Å. There are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five S2- atoms to form distorted LiS5 trigonal bipyramids that share a cornercorner with one RbS8 hexagonal bipyramid, corners with two equivalent RbS7 pentagonal bipyramids, corners with three TaS4 tetrahedra, edges with four RbS8 hexagonal bipyramids, an edgeedge with one RbS7 pentagonal bipyramid, an edgeedge with one TaS4 tetrahedra, and edges with two equivalent LiS5 trigonal bipyramids. There are a spread of Li–S bond distances ranging from 2.52–3.19 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two equivalent RbS8 hexagonal bipyramids, a cornercorner with one RbS7 pentagonal bipyramid, corners with two TaS4 tetrahedra, edges with four RbS8 hexagonal bipyramids, an edgeedge with one LiS4 tetrahedra, and an edgeedge with one TaS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.44–2.51 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 three RbS8 hexagonal bipyramids, a cornercorner with one LiS4 tetrahedra, corners with two equivalent LiS5 trigonal bipyramids, edges with two RbS8 hexagonal bipyramids, edges with three equivalent RbS7 pentagonal bipyramids, and an edgeedge with one LiS5 trigonal bipyramid. There are two shorter (2.28 Å) and two 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 three RbS8 hexagonal bipyramids, a cornercorner with one RbS7 pentagonal bipyramid, a cornercorner with one LiS4 tetrahedra, a cornercorner with one LiS5 trigonal bipyramid, edges with three RbS8 hexagonal bipyramids, and an edgeedge with one LiS4 tetrahedra. 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 2-coordinate geometry to three Rb1+, two equivalent Li1+, and one Ta5+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to two Rb1+, two equivalent Li1+, and one Ta5+ atom. In the third S2- site, S2- is bonded to four Rb1+, one Li1+, and one Ta5+ atom to form distorted corner-sharing SRb4LiTa octahedra. The corner-sharing octahedra tilt angles range from 5–69°. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to three Rb1+, two equivalent Li1+, and one Ta5+ atom. In the fifth S2- site, S2- is bonded to five Rb1+ and one Ta5+ atom to form distorted SRb5Ta octahedra that share corners with four SRb4LiTa octahedra and edges with two equivalent SRb5Ta octahedra. The corner-sharing octahedra tilt angles range from 20–69°. In the sixth S2- site, S2- is bonded in a 2-coordinate geometry to four Rb1+, one Li1+, and one Ta5+ atom. In the seventh S2- site, S2- is bonded in a 6-coordinate geometry to five Rb1+ and one Ta5+ atom. In the eighth S2- site, S2- is bonded in a 2-coordinate geometry to four Rb1+, one Li1+, and one Ta5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3Ta2S11 by Materials Project

Cs3Ta2S11 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine S+1.18- atoms. There are a spread of Cs–S bond distances ranging from 3.54–3.93 Å. In the second Cs1+ site, Cs1+ is bonded in a 11-coordinate geometry to eleven S+1.18- atoms. There are a spread of Cs–S bond distances ranging from 3.57–4.00 Å. In the third Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten S+1.18- atoms. There are a spread of Cs–S bond distances ranging from 3.53–4.24 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded in a 7-coordinate geometry to seven S+1.18- atoms. There are a spread of Ta–S bond distances ranging from 2.24–2.99 Å. In the second Ta5+ site, Ta5+ is bonded in a 7-coordinate geometry to seven S+1.18- atoms. There are a spread of Ta–S bond distances ranging from 2.24–2.93 Å. There are eleven inequivalent S+1.18- sites. In the first S+1.18- site, S+1.18- is bonded in a 1-coordinate geometry to three Cs1+, one Ta5+, and one S+1.18- atom. The S–S bond length is 2.09 Å. In the second S+1.18- site, S+1.18- is bonded in a 1-coordinate geometry to two equivalent Cs1+ and two Ta5+ atoms. In the third S+1.18- site, S+1.18- is bonded in a 1-coordinate geometry to three Cs1+ and one Ta5+ atom. In the fourth S+1.18- site, S+1.18- is bonded in a 1-coordinate geometry to three Cs1+ and one Ta5+ atom. In the fifth S+1.18- site, S+1.18- is bonded in a 1-coordinate geometry to two equivalent Cs1+ and two Ta5+ atoms. In the sixth S+1.18- site, S+1.18- is bonded in a 1-coordinate geometry to three Cs1+ and one Ta5+ atom. In the seventh S+1.18- site, S+1.18- is bonded in a 1-coordinate geometry to two Cs1+, one Ta5+, and one S+1.18- atom. In the eighth S+1.18- site, S+1.18- is bonded in a distorted single-bond geometry to three Cs1+ and one Ta5+ atom. In the ninth S+1.18- site, S+1.18- is bonded in a 1-coordinate geometry to four Cs1+ and one Ta5+ atom. In the tenth S+1.18- site, S+1.18- is bonded in a 2-coordinate geometry to one Cs1+ and two Ta5+ atoms. In the eleventh S+1.18- site, S+1.18- is bonded in a distorted single-bond geometry to four Cs1+ and one Ta5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaTaNO2 by Materials Project

CaTaO2N is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to four equivalent N3- and four O2- atoms. There are two shorter (2.49 Å) and two longer (2.60 Å) Ca–N bond lengths. There are a spread of Ca–O bond distances ranging from 2.34–2.79 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to two equivalent N3- and six O2- atoms. Both Ca–N bond lengths are 2.85 Å. There are a spread of Ca–O bond distances ranging from 2.37–2.64 Å. Ta5+ is bonded to two equivalent N3- and four O2- atoms to form corner-sharing TaN2O4 octahedra. The corner-sharing octahedra tilt angles range from 21–38°. There is one shorter (1.94 Å) and one longer (2.02 Å) Ta–N bond length. There are a spread of Ta–O bond distances ranging from 2.03–2.21 Å. N3- is bonded in a 2-coordinate geometry to three Ca2+ and two equivalent Ta5+ atoms. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Ta5+ atoms to form distorted corner-sharing OCa2Ta2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta2SnO6 by Materials Project

SnTa2O6 crystallizes in the monoclinic Cc 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 a mixture of edge and corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 30–56°. There are a spread of Ta–O bond distances ranging from 1.89–2.17 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 30–55°. There are a spread of Ta–O bond distances ranging from 1.89–2.16 Å. Sn2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sn–O bond distances ranging from 2.18–2.47 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ta5+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ta5+ and two equivalent Sn2+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ta5+ and two equivalent Sn2+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ta5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaP4S6Cl5 by Materials Project

TaP4S6Cl5 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two TaP4S6Cl5 clusters. Ta5+ is bonded to one S2- and five Cl1- atoms to form distorted TaSCl5 octahedra that share a cornercorner with one PS4 tetrahedra. The Ta–S bond length is 2.81 Å. There are a spread of Ta–Cl bond distances ranging from 2.29–2.36 Å. There are four inequivalent P3+ sites. In the first P3+ site, P3+ is bonded to four S2- atoms to form PS4 tetrahedra that share a cornercorner with one TaSCl5 octahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of P–S bond distances ranging from 1.98–2.10 Å. In the second P3+ site, P3+ is bonded in a water-like geometry to two S2- atoms. There are one shorter (2.12 Å) and one longer (2.14 Å) P–S bond lengths. In the third P3+ site, P3+ is bonded in a water-like geometry to two S2- atoms. Both P–S bond lengths are 2.13 Å. In the fourth P3+ site, P3+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of P–S bond distances ranging from 2.11–2.18 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted water-like geometry to two P3+ atoms. In the second S2- site, S2- is bonded in a water-like geometry to two P3+ atoms. In the third S2- site, S2- is bonded in a distorted water-like geometry to two P3+ atoms. In the fourth S2- site, S2- is bonded in a distorted water-like geometry to two P3+ atoms. In the fifth S2- site, S2- is bonded in a 2-coordinate geometry to one Ta5+ and one P3+ atom. In the sixth S2- site, S2- is bonded in a water-like geometry to two P3+ atoms. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta5+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta5+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2LaTa3O11 by Materials Project

Sr2LaTa3O11 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Sr2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are four shorter (2.51 Å) and two longer (2.59 Å) Sr–O bond lengths. La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with two equivalent LaO12 cuboctahedra, faces with two equivalent LaO12 cuboctahedra, and faces with eight TaO6 octahedra. There are a spread of La–O bond distances ranging from 2.62–2.88 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 LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 10–19°. There are a spread of Ta–O bond distances ranging from 1.89–2.14 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 four equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–10°. There is two shorter (1.99 Å) and four longer (2.00 Å) Ta–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent La3+ and two Ta5+ atoms. In the second O2- site, O2- is bonded to three equivalent Sr2+ and one Ta5+ atom to form a mixture of distorted edge and corner-sharing OSr3Ta tetrahedra. In the third O2- site, O2- is bonded in a distorted linear geometry to two equivalent La3+ and two equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one La3+ and two equivalent Ta5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsTa2P5O18 by Materials Project

CsTa2P5O18 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Cs–O bond distances ranging from 3.15–3.66 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 PO4 tetrahedra. There are a spread of Ta–O bond distances ranging from 1.94–2.02 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ta–O bond distances ranging from 1.93–2.03 Å. There are five inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 20–36°. There are a spread of P–O bond distances ranging from 1.48–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent TaO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–17°. There are a spread of P–O bond distances ranging from 1.47–1.62 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TaO6 octahedra. The corner-sharing octahedra tilt angles range from 8–28°. There are a spread of P–O bond distances ranging from 1.52–1.55 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent TaO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 6–26°. There are a spread of P–O bond distances ranging from 1.48–1.64 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one TaO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 21°. There are a spread of P–O bond distances ranging from 1.47–1.61 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ta5+ and one P5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to two equivalent Cs1+ and one P5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to two equivalent Cs1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to one Ta5+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ta5+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cs1+, one Ta5+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to two equivalent Cs1+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ta5+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a linear geometry to one Ta5+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to one Ta5+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ta5+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a linear geometry to one Ta5+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ta5+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the seventeenth O2- site, O2- is bonded in a linear geometry to one Ta5+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ta5+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrTa3O9 by Materials Project

PrTa3O9 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.48–2.56 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 27–47°. There are a spread of Ta–O bond distances ranging from 1.86–2.21 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 27–47°. There are a spread of Ta–O bond distances ranging from 1.96–2.03 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Ta5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Pr3+ and two Ta5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Pr3+ and two equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Pr3+ and two equivalent Ta5+ atoms to form a mixture of distorted corner and edge-sharing OPr2Ta2 tetrahedra. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ta5+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Pr3+ and two equivalent Ta5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3TaO4 by Materials Project

Li3TaO4 is Caswellsilverite-like structured and crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one TaO6 octahedra, corners with five LiO6 octahedra, edges with four TaO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–12°. There are a spread of Li–O bond distances ranging from 2.12–2.26 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four equivalent TaO6 octahedra, edges with two TaO6 octahedra, and edges with ten LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–13°. There are a spread of Li–O bond distances ranging from 2.07–2.45 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one TaO6 octahedra, corners with five LiO6 octahedra, edges with four TaO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–13°. There are a spread of Li–O bond distances ranging from 2.10–2.26 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with four TaO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–13°. There are a spread of Li–O bond distances ranging from 2.10–2.23 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent TaO6 octahedra, edges with two equivalent TaO6 octahedra, and edges with ten LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–11°. There are a spread of Li–O bond distances ranging from 2.06–2.45 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with four equivalent LiO6 octahedra, edges with four TaO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–12°. There are a spread of Li–O bond distances ranging from 2.12–2.22 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 LiO6 octahedra, edges with two TaO6 octahedra, and edges with ten LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–12°. There are a spread of Ta–O bond distances ranging from 1.90–2.16 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent TaO6 octahedra, and edges with ten LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–13°. There are a spread of Ta–O bond distances ranging from 1.90–2.16 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to five Li1+ and one Ta5+ atom to form a mixture of edge and corner-sharing OLi5Ta octahedra. The corner-sharing octahedra tilt angles range from 5–17°. In the second O2- site, O2- is bonded to five Li1+ and one Ta5+ atom to form a mixture of edge and corner-sharing OLi5Ta octahedra. The corner-sharing octahedra tilt angles range from 3–17°. In the third O2- site, O2- is bonded to four Li1+ and two Ta5+ atoms to form OLi4Ta2 octahedra that share corners with six OLi4Ta2 octahedra and edges with twelve OLi5Ta octahedra. The corner-sharing octahedra tilt angles range from 1–17°. In the fourth O2- site, O2- is bonded to five Li1+ and one Ta5+ atom to form OLi5Ta octahedra that share corners with six OLi4Ta2 octahedra and edges with twelve OLi5Ta octahedra. The corner-sharing octahedra tilt angles range from 1–17°. In the fifth O2- site, O2- is bonded to four Li1+ and two Ta5+ atoms to form a mixture of edge and corner-sharing OLi4Ta2 octahedra. The corner-sharing octahedra tilt angles range from 4–17°. In the sixth O2- site, O2- is bonded to four Li1+ and two equivalent Ta5+ atoms to form a mixture of edge and corner-sharing OLi4Ta2 octahedra. The corner-sharing octahedra tilt angles range from 3–17°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3Ta2S11 by Materials Project

K3Ta2S11 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight S+1.18- atoms. There are a spread of K–S bond distances ranging from 3.18–3.65 Å. In the second K1+ site, K1+ is bonded in a 5-coordinate geometry to six S+1.18- atoms. There are a spread of K–S bond distances ranging from 3.30–3.82 Å. In the third K1+ site, K1+ is bonded in a 10-coordinate geometry to ten S+1.18- atoms. There are a spread of K–S bond distances ranging from 3.22–3.78 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded in a 7-coordinate geometry to seven S+1.18- atoms. There are a spread of Ta–S bond distances ranging from 2.26–2.91 Å. In the second Ta5+ site, Ta5+ is bonded in a 7-coordinate geometry to seven S+1.18- atoms. There are a spread of Ta–S bond distances ranging from 2.26–2.89 Å. There are eleven inequivalent S+1.18- sites. In the first S+1.18- site, S+1.18- is bonded in a 4-coordinate geometry to one K1+, two Ta5+, and one S+1.18- atom. The S–S bond length is 2.09 Å. In the second S+1.18- site, S+1.18- is bonded in a 1-coordinate geometry to two K1+, one Ta5+, and one S+1.18- atom. The S–S bond length is 2.09 Å. In the third S+1.18- site, S+1.18- is bonded in a 4-coordinate geometry to two K1+, one Ta5+, and one S+1.18- atom. The S–S bond length is 2.10 Å. In the fourth S+1.18- site, S+1.18- is bonded in a 1-coordinate geometry to two equivalent K1+ and one Ta5+ atom. In the fifth S+1.18- site, S+1.18- is bonded in a 1-coordinate geometry to four K1+ and one Ta5+ atom. In the sixth S+1.18- site, S+1.18- is bonded in a 4-coordinate geometry to two equivalent K1+, one Ta5+, and one S+1.18- atom. In the seventh S+1.18- site, S+1.18- is bonded in a 5-coordinate geometry to four K1+ and one Ta5+ atom. In the eighth S+1.18- site, S+1.18- is bonded in a 2-coordinate geometry to one K1+ and two Ta5+ atoms. In the ninth S+1.18- site, S+1.18- is bonded in a 1-coordinate geometry to two equivalent K1+, one Ta5+, and one S+1.18- atom. In the tenth S+1.18- site, S+1.18- is bonded in a 1-coordinate geometry to two K1+ and one Ta5+ atom. In the eleventh S+1.18- site, S+1.18- is bonded in a 5-coordinate geometry to two K1+, two Ta5+, and one S+1.18- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta4S9Br8 by Materials Project

Ta4S9Br8 crystallizes in the tetragonal I4mm space group. The structure is zero-dimensional and consists of two Ta4S9Br8 clusters. Ta5+ is bonded to five S2- and two Br+0.25- atoms to form a mixture of face and corner-sharing TaS5Br2 pentagonal bipyramids. There are a spread of Ta–S bond distances ranging from 2.48–2.54 Å. Both Ta–Br bond lengths are 2.50 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Ta5+ and one S2- atom. The S–S bond length is 2.06 Å. In the second S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Ta5+ and one S2- atom. In the third S2- site, S2- is bonded in a 4-coordinate geometry to four equivalent Ta5+ atoms. There are two inequivalent Br+0.25- sites. In the first Br+0.25- site, Br+0.25- is bonded in a single-bond geometry to one Ta5+ atom. In the second Br+0.25- site, Br+0.25- is bonded in a single-bond geometry to one Ta5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2TaCl3O4 by Materials Project

La2TaO4Cl3 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to four O2- and four Cl1- atoms. There are two shorter (2.43 Å) and two longer (2.48 Å) La–O bond lengths. There are a spread of La–Cl bond distances ranging from 3.09–3.23 Å. In the second La3+ site, La3+ is bonded in a distorted bent 120 degrees geometry to two equivalent O2- and seven Cl1- atoms. Both La–O bond lengths are 2.30 Å. There are a spread of La–Cl bond distances ranging from 3.01–3.22 Å. In the third La3+ site, La3+ is bonded in a 9-coordinate geometry to four equivalent O2- and five Cl1- atoms. All La–O bond lengths are 2.44 Å. There are a spread of La–Cl bond distances ranging from 3.02–3.29 Å. In the fourth La3+ site, La3+ is bonded in a distorted bent 120 degrees geometry to two equivalent O2- and four equivalent Cl1- atoms. Both La–O bond lengths are 2.32 Å. All La–Cl bond lengths are 2.99 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to five O2- atoms to form corner-sharing TaO5 trigonal bipyramids. There are a spread of Ta–O bond distances ranging from 1.89–1.99 Å. In the second Ta5+ site, Ta5+ is bonded to five O2- atoms to form corner-sharing TaO5 trigonal bipyramids. There are a spread of Ta–O bond distances ranging from 1.87–1.99 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent La3+ and one Ta5+ 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 trigonal planar geometry to two equivalent La3+ and one Ta5+ atom. 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 trigonal planar geometry to two equivalent La3+ and one Ta5+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent La3+ and one Ta5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent La3+ and one Ta5+ atom. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four La3+ atoms. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four equivalent La3+ atoms. In the third Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four La3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to three La3+ atoms. In the fifth Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to three La3+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three equivalent La3+ atoms.

36 MATERIALS SCIENCE↗