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DOE OSTI2020

Materials Data on Nb12TlTe15As by Materials Project

Nb12TlAsTe15 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are nine inequivalent Nb+2.67+ sites. In the first Nb+2.67+ site, Nb+2.67+ is bonded to six Te2- atoms to form a mixture of distorted corner, edge, and face-sharing NbTe6 octahedra. The corner-sharing octahedra tilt angles range from 45–58°. There are a spread of Nb–Te bond distances ranging from 2.78–2.98 Å. In the second Nb+2.67+ site, Nb+2.67+ is bonded to six Te2- atoms to form a mixture of distorted corner, edge, and face-sharing NbTe6 octahedra. The corner-sharing octahedra tilt angles range from 45–55°. There are a spread of Nb–Te bond distances ranging from 2.78–3.03 Å. In the third Nb+2.67+ site, Nb+2.67+ is bonded to six Te2- atoms to form distorted NbTe6 octahedra that share corners with eight NbTe6 octahedra, edges with four NbTe5As octahedra, and faces with two NbTe6 octahedra. The corner-sharing octahedra tilt angles range from 45–58°. There are a spread of Nb–Te bond distances ranging from 2.79–2.98 Å. In the fourth Nb+2.67+ site, Nb+2.67+ is bonded to six Te2- atoms to form distorted NbTe6 octahedra that share corners with eight NbTe6 octahedra, edges with four NbTe5As octahedra, and faces with two NbTe6 octahedra. The corner-sharing octahedra tilt angles range from 45–55°. There are a spread of Nb–Te bond distances ranging from 2.78–3.04 Å. In the fifth Nb+2.67+ site, Nb+2.67+ is bonded to six Te2- atoms to form distorted NbTe6 octahedra that share corners with eight NbTe6 octahedra, edges with four NbTe5As octahedra, and faces with two NbTe6 octahedra. The corner-sharing octahedra tilt angles range from 45–58°. There are a spread of Nb–Te bond distances ranging from 2.79–2.97 Å. In the sixth Nb+2.67+ site, Nb+2.67+ is bonded to six Te2- atoms to form distorted NbTe6 octahedra that share corners with eight NbTe6 octahedra, edges with four NbTe5As octahedra, and faces with two NbTe6 octahedra. The corner-sharing octahedra tilt angles range from 45–55°. There are a spread of Nb–Te bond distances ranging from 2.78–3.03 Å. In the seventh Nb+2.67+ site, Nb+2.67+ is bonded to one As3- and five Te2- atoms to form distorted NbTe5As octahedra that share corners with eight NbTe6 octahedra, edges with four NbTe6 octahedra, and faces with two NbTe5As octahedra. The corner-sharing octahedra tilt angles range from 43–58°. The Nb–As bond length is 2.74 Å. There are a spread of Nb–Te bond distances ranging from 2.79–2.99 Å. In the eighth Nb+2.67+ site, Nb+2.67+ is bonded to one As3- and five Te2- atoms to form distorted NbTe5As octahedra that share corners with eight NbTe6 octahedra, edges with four NbTe5As octahedra, and faces with two NbTe5As octahedra. The corner-sharing octahedra tilt angles range from 43–58°. The Nb–As bond length is 2.74 Å. There are a spread of Nb–Te bond distances ranging from 2.79–2.99 Å. In the ninth Nb+2.67+ site, Nb+2.67+ is bonded to one As3- and five Te2- atoms to form distorted NbTe5As octahedra that share corners with eight NbTe6 octahedra, edges with four NbTe5As octahedra, and faces with two NbTe5As octahedra. The corner-sharing octahedra tilt angles range from 43–58°. The Nb–As bond length is 2.74 Å. There are a spread of Nb–Te bond distances ranging from 2.79–2.98 Å. Tl1+ is bonded in a 9-coordinate geometry to nine Te2- atoms. There are a spread of Tl–Te bond distances ranging from 3.33–3.76 Å. As3- is bonded to six Nb+2.67+ atoms to form distorted AsNb6 pentagonal pyramids that share faces with two equivalent TeNb6 pentagonal pyramids. There are eleven inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 5-coordinate geometry to four Nb+2.67+ and one Tl1+ atom. In the second Te2- site, Te2- is bonded in a 4-coordinate geometry to four Nb+2.67+ atoms. In the third Te2- site, Te2- is bonded in a 5-coordinate geometry to four Nb+2.67+ and one Tl1+ atom. In the fourth Te2- site, Te2- is bonded in a 4-coordinate geometry to four Nb+2.67+ atoms. In the fifth Te2- site, Te2- is bonded in a 5-coordinate geometry to four Nb+2.67+ and one Tl1+ atom. In the sixth Te2- site, Te2- is bonded in a 4-coordinate geometry to four Nb+2.67+ atoms. In the seventh Te2- site, Te2- is bonded in a 5-coordinate geometry to four Nb+2.67+ and one Tl1+ atom. In the eighth Te2- site, Te2- is bonded in a 5-coordinate geometry to four Nb+2.67+ and one Tl1+ atom. In the ninth Te2- site, Te2- is bonded in a 5-coordinate geometry to four Nb+2.67+ and one Tl1+ atom. In the tenth Te2- site, Te2- is bonded to six Nb+2.67+ atoms to form distorted TeNb6 pentagonal pyramids that share faces with two equivalent AsNb6 pentagonal pyramids. In the eleventh Te2- site, Te2- is bonded to six Nb+2.67+ atoms to form distorted face-sharing TeNb6 pentagonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdTe2 by Materials Project

GdTe2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Gd3+ is bonded in a 9-coordinate geometry to nine Te+1.50- atoms. There are a spread of Gd–Te bond distances ranging from 3.19–3.30 Å. There are two inequivalent Te+1.50- sites. In the first Te+1.50- site, Te+1.50- is bonded in a 8-coordinate geometry to four equivalent Gd3+ and four equivalent Te+1.50- atoms. All Te–Te bond lengths are 3.12 Å. In the second Te+1.50- site, Te+1.50- is bonded to five equivalent Gd3+ atoms to form a mixture of distorted corner and edge-sharing TeGd5 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TbTe3 by Materials Project

TbTe3 crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two TbTe3 sheets oriented in the (0, 1, 0) direction. Tb4+ is bonded in a 9-coordinate geometry to nine Te+1.33- atoms. There are a spread of Tb–Te bond distances ranging from 3.23–3.30 Å. There are two inequivalent Te+1.33- sites. In the first Te+1.33- site, Te+1.33- is bonded in a 5-coordinate geometry to five equivalent Tb4+ atoms. In the second Te+1.33- site, Te+1.33- is bonded in a 6-coordinate geometry to two equivalent Tb4+ and four equivalent Te+1.33- atoms. All Te–Te bond lengths are 3.08 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TmTe2 by Materials Project

TmTe2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Tm3+ is bonded in a 9-coordinate geometry to nine Te+1.50- atoms. There are one shorter (3.14 Å) and eight longer (3.25 Å) Tm–Te bond lengths. There are two inequivalent Te+1.50- sites. In the first Te+1.50- site, Te+1.50- is bonded in a 8-coordinate geometry to four equivalent Tm3+ and four equivalent Te+1.50- atoms. All Te–Te bond lengths are 3.13 Å. In the second Te+1.50- site, Te+1.50- is bonded to five equivalent Tm3+ atoms to form a mixture of distorted corner and edge-sharing TeTm5 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb12TlTe16 by Materials Project

Nb12TlTe16 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are nine inequivalent Nb+2.58+ sites. In the first Nb+2.58+ site, Nb+2.58+ is bonded to six Te2- atoms to form a mixture of distorted corner, edge, and face-sharing NbTe6 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. There are a spread of Nb–Te bond distances ranging from 2.80–3.02 Å. In the second Nb+2.58+ site, Nb+2.58+ is bonded to six Te2- atoms to form a mixture of distorted corner, edge, and face-sharing NbTe6 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. There are a spread of Nb–Te bond distances ranging from 2.80–3.04 Å. In the third Nb+2.58+ site, Nb+2.58+ is bonded to six Te2- atoms to form a mixture of distorted corner, edge, and face-sharing NbTe6 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. There are a spread of Nb–Te bond distances ranging from 2.80–3.04 Å. In the fourth Nb+2.58+ site, Nb+2.58+ is bonded to six Te2- atoms to form a mixture of distorted corner, edge, and face-sharing NbTe6 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. There are a spread of Nb–Te bond distances ranging from 2.81–3.04 Å. In the fifth Nb+2.58+ site, Nb+2.58+ is bonded to six Te2- atoms to form a mixture of distorted corner, edge, and face-sharing NbTe6 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. There are a spread of Nb–Te bond distances ranging from 2.80–3.05 Å. In the sixth Nb+2.58+ site, Nb+2.58+ is bonded to six Te2- atoms to form a mixture of distorted corner, edge, and face-sharing NbTe6 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. There are a spread of Nb–Te bond distances ranging from 2.80–3.03 Å. In the seventh Nb+2.58+ site, Nb+2.58+ is bonded to six Te2- atoms to form a mixture of distorted corner, edge, and face-sharing NbTe6 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. There are a spread of Nb–Te bond distances ranging from 2.81–3.05 Å. In the eighth Nb+2.58+ site, Nb+2.58+ is bonded to six Te2- atoms to form a mixture of distorted corner, edge, and face-sharing NbTe6 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. There are a spread of Nb–Te bond distances ranging from 2.81–3.05 Å. In the ninth Nb+2.58+ site, Nb+2.58+ is bonded to six Te2- atoms to form a mixture of distorted corner, edge, and face-sharing NbTe6 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. There are a spread of Nb–Te bond distances ranging from 2.81–3.05 Å. Tl1+ is bonded in a 9-coordinate geometry to nine Te2- atoms. There are a spread of Tl–Te bond distances ranging from 3.39–3.83 Å. There are twelve inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to six Nb+2.58+ atoms to form distorted face-sharing TeNb6 pentagonal pyramids. In the second Te2- site, Te2- is bonded to six Nb+2.58+ atoms to form distorted face-sharing TeNb6 pentagonal pyramids. In the third Te2- site, Te2- is bonded to six Nb+2.58+ atoms to form distorted face-sharing TeNb6 pentagonal pyramids. In the fourth Te2- site, Te2- is bonded in a 4-coordinate geometry to four Nb+2.58+ atoms. In the fifth Te2- site, Te2- is bonded in a 5-coordinate geometry to four Nb+2.58+ and one Tl1+ atom. In the sixth Te2- site, Te2- is bonded in a 4-coordinate geometry to four Nb+2.58+ atoms. In the seventh Te2- site, Te2- is bonded in a 5-coordinate geometry to four Nb+2.58+ and one Tl1+ atom. In the eighth Te2- site, Te2- is bonded in a 5-coordinate geometry to four Nb+2.58+ and one Tl1+ atom. In the ninth Te2- site, Te2- is bonded in a 4-coordinate geometry to four Nb+2.58+ atoms. In the tenth Te2- site, Te2- is bonded in a 4-coordinate geometry to four Nb+2.58+ and one Tl1+ atom. In the eleventh Te2- site, Te2- is bonded in a 4-coordinate geometry to four Nb+2.58+ and one Tl1+ atom. In the twelfth Te2- site, Te2- is bonded in a 4-coordinate geometry to four Nb+2.58+ and one Tl1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaTe4Cl4O by Materials Project

TaTeOCl4(Te)3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of twenty-four telloy molecules and two TaTeOCl4 clusters. In each TaTeOCl4 cluster, there are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to two O2- and four Cl1- atoms to form distorted corner-sharing TaCl4O2 octahedra. The corner-sharing octahedra tilt angles range from 3–11°. There is one shorter (1.89 Å) and one longer (1.93 Å) Ta–O bond length. There are a spread of Ta–Cl bond distances ranging from 2.36–2.54 Å. In the second Ta5+ site, Ta5+ is bonded to two O2- and four Cl1- atoms to form corner-sharing TaCl4O2 octahedra. The corner-sharing octahedra tilt angles range from 3–11°. There is one shorter (1.90 Å) and one longer (1.94 Å) Ta–O bond length. There are a spread of Ta–Cl bond distances ranging from 2.35–2.49 Å. There are two inequivalent Te+0.25+ sites. In the first Te+0.25+ site, Te+0.25+ is bonded in a single-bond geometry to one Cl1- atom. The Te–Cl bond length is 3.22 Å. In the second Te+0.25+ site, Te+0.25+ is bonded in a distorted single-bond geometry to one Cl1- atom. The Te–Cl bond length is 3.32 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two Ta5+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two Ta5+ atoms. There are eight 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 distorted single-bond geometry to one Ta5+ and one Te+0.25+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta5+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta5+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta5+ and one Te+0.25+ atom. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Te8Ir3 by Materials Project

Ir3Te8 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ir+3.33+ is bonded to six Te+1.25- atoms to form corner-sharing IrTe6 octahedra. The corner-sharing octahedra tilt angles range from 62–64°. There are two shorter (2.68 Å) and four longer (2.71 Å) Ir–Te bond lengths. There are two inequivalent Te+1.25- sites. In the first Te+1.25- site, Te+1.25- is bonded in a 2-coordinate geometry to two equivalent Ir+3.33+ atoms. In the second Te+1.25- site, Te+1.25- is bonded in a 4-coordinate geometry to three equivalent Ir+3.33+ and one Te+1.25- atom. The Te–Te bond length is 2.93 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HfTe5 by Materials Project

HfTe5 crystallizes in the orthorhombic Cmcm space group. The structure is one-dimensional and consists of four HfTe5 ribbons oriented in the (1, 0, 0) direction. Hf4+ is bonded in a 8-coordinate geometry to eight Te+0.80- atoms. There are a spread of Hf–Te bond distances ranging from 2.96–3.00 Å. There are three inequivalent Te+0.80- sites. In the first Te+0.80- site, Te+0.80- is bonded in a distorted L-shaped geometry to two equivalent Hf4+ atoms. In the second Te+0.80- site, Te+0.80- is bonded in a distorted single-bond geometry to one Hf4+ atom. In the third Te+0.80- site, Te+0.80- is bonded in a distorted L-shaped geometry to two equivalent Hf4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Te2Rh3 by Materials Project

Rh3Te2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 5-coordinate geometry to five Te atoms. There are one shorter (2.66 Å) and four longer (2.75 Å) Rh–Te bond lengths. In the second Rh site, Rh is bonded in a 5-coordinate geometry to five Te atoms. There are three shorter (2.66 Å) and two longer (2.80 Å) Rh–Te bond lengths. There are two inequivalent Te sites. In the first Te site, Te is bonded in a body-centered cubic geometry to eight Rh atoms. In the second Te site, Te is bonded in a 7-coordinate geometry to seven Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3SiTe3 by Materials Project

(Na)3SiTe3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of twelve sodium molecules and two SiTe3 clusters. In each SiTe3 cluster, Si4- is bonded in a tetrahedral geometry to one Si4- and three Te+0.33+ atoms. The Si–Si bond length is 2.38 Å. There are one shorter (2.53 Å) and two longer (2.54 Å) Si–Te bond lengths. There are three inequivalent Te+0.33+ sites. In the first Te+0.33+ site, Te+0.33+ is bonded in a single-bond geometry to one Si4- atom. In the second Te+0.33+ site, Te+0.33+ is bonded in a single-bond geometry to one Si4- atom. In the third Te+0.33+ site, Te+0.33+ is bonded in a single-bond geometry to one Si4- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl5Te3 by Materials Project

Tl5Te3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to five Te+1.67- atoms. There are a spread of Tl–Te bond distances ranging from 3.22–3.69 Å. In the second Tl1+ site, Tl1+ is bonded to six Te+1.67- atoms to form corner-sharing TlTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–41°. There are two shorter (3.23 Å) and four longer (3.45 Å) Tl–Te bond lengths. There are two inequivalent Te+1.67- sites. In the first Te+1.67- site, Te+1.67- is bonded in a 2-coordinate geometry to ten Tl1+ atoms. In the second Te+1.67- site, Te+1.67- is bonded in a 8-coordinate geometry to eight Tl1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrTe3 by Materials Project

ZrTe3 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one ZrTe3 sheet oriented in the (0, 0, 1) direction. Zr4+ is bonded in a 8-coordinate geometry to eight Te+1.33- atoms. There are a spread of Zr–Te bond distances ranging from 2.96–3.20 Å. There are three inequivalent Te+1.33- sites. In the first Te+1.33- site, Te+1.33- is bonded in a distorted L-shaped geometry to two equivalent Zr4+ atoms. In the second Te+1.33- site, Te+1.33- is bonded in a distorted L-shaped geometry to two equivalent Zr4+ atoms. In the third Te+1.33- site, Te+1.33- is bonded in a 4-coordinate geometry to four equivalent Zr4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In(TeMo)3 by Materials Project

(MoTe)3In crystallizes in the monoclinic P2_1/m space group. The structure is one-dimensional and consists of two indium molecules and one MoTe ribbon oriented in the (0, 1, 0) direction. In the MoTe ribbon, there are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a 10-coordinate geometry to six Mo and four Te atoms. There are a spread of Mo–Mo bond distances ranging from 2.66–2.78 Å. There are a spread of Mo–Te bond distances ranging from 2.84–2.90 Å. In the second Mo site, Mo is bonded in a 10-coordinate geometry to six equivalent Mo and four Te atoms. There are a spread of Mo–Te bond distances ranging from 2.84–2.90 Å. There are two inequivalent Te sites. In the first Te site, Te is bonded in a 4-coordinate geometry to four Mo atoms. In the second Te site, Te is bonded in a 4-coordinate geometry to four Mo atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Re3(TeI)7 by Materials Project

Re3(TeI)7 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Re3(TeI)7 sheet oriented in the (0, 0, 1) direction. there are three inequivalent Re7+ sites. In the first Re7+ site, Re7+ is bonded to five Te2- atoms to form edge-sharing ReTe5 square pyramids. There are a spread of Re–Te bond distances ranging from 2.71–2.73 Å. In the second Re7+ site, Re7+ is bonded to five Te2- atoms to form edge-sharing ReTe5 square pyramids. There are a spread of Re–Te bond distances ranging from 2.69–2.74 Å. In the third Re7+ site, Re7+ is bonded to five Te2- atoms to form edge-sharing ReTe5 square pyramids. There are a spread of Re–Te bond distances ranging from 2.71–2.73 Å. There are seven inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 4-coordinate geometry to one Re7+ and three I1- atoms. There are a spread of Te–I bond distances ranging from 2.80–3.36 Å. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to one Re7+ and three I1- atoms. There are a spread of Te–I bond distances ranging from 2.80–3.85 Å. In the third Te2- site, Te2- is bonded in a 3-coordinate geometry to one Re7+ and three I1- atoms. There are a spread of Te–I bond distances ranging from 2.79–3.72 Å. In the fourth Te2- site, Te2- is bonded in a 7-coordinate geometry to three Re7+ and two equivalent I1- atoms. There are one shorter (4.06 Å) and one longer (4.27 Å) Te–I bond lengths. In the fifth Te2- site, Te2- is bonded in a 6-coordinate geometry to three Re7+ and one I1- atom. The Te–I bond length is 4.12 Å. In the sixth Te2- site, Te2- is bonded in a 11-coordinate geometry to three Re7+ atoms. In the seventh Te2- site, Te2- is bonded in a 6-coordinate geometry to three Re7+ and two equivalent I1- atoms. There are one shorter (4.36 Å) and one longer (4.60 Å) Te–I bond lengths. There are seven inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted single-bond geometry to one Te2- atom. In the second I1- site, I1- is bonded in a single-bond geometry to one Te2- atom. In the third I1- site, I1- is bonded in a distorted single-bond geometry to one Te2- atom. In the fourth I1- site, I1- is bonded in a 1-coordinate geometry to eight Te2- atoms. In the fifth I1- site, I1- is bonded in a single-bond geometry to one Te2- atom. In the sixth I1- site, I1- is bonded in a distorted single-bond geometry to one Te2- atom. In the seventh I1- site, I1- is bonded in a distorted single-bond geometry to one Te2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta7(Te12I5)2 by Materials Project

Ta7(Te12I5)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Ta7(Te12I5)2 sheet oriented in the (0, -1, 2) direction. there are four inequivalent Ta+4.86+ sites. In the first Ta+4.86+ site, Ta+4.86+ is bonded in a 8-coordinate geometry to eight Te1- atoms. There are six shorter (2.88 Å) and two longer (2.89 Å) Ta–Te bond lengths. In the second Ta+4.86+ site, Ta+4.86+ is bonded in a 8-coordinate geometry to eight Te1- atoms. There are three shorter (2.87 Å) and five longer (2.88 Å) Ta–Te bond lengths. In the third Ta+4.86+ site, Ta+4.86+ is bonded in a 8-coordinate geometry to eight Te1- atoms. There are a spread of Ta–Te bond distances ranging from 2.87–2.89 Å. In the fourth Ta+4.86+ site, Ta+4.86+ is bonded in an octahedral geometry to six I1- atoms. There are a spread of Ta–I bond distances ranging from 2.74–2.79 Å. There are twelve inequivalent Te1- sites. In the first Te1- site, Te1- is bonded in a 2-coordinate geometry to two equivalent Ta+4.86+ atoms. In the second Te1- site, Te1- is bonded in a 3-coordinate geometry to two equivalent Ta+4.86+ and one I1- atom. The Te–I bond length is 3.26 Å. In the third Te1- site, Te1- is bonded in a 3-coordinate geometry to two equivalent Ta+4.86+ and one I1- atom. The Te–I bond length is 3.33 Å. In the fourth Te1- site, Te1- is bonded in a 2-coordinate geometry to two equivalent Ta+4.86+ atoms. In the fifth Te1- site, Te1- is bonded in a 3-coordinate geometry to two Ta+4.86+ and one I1- atom. The Te–I bond length is 3.25 Å. In the sixth Te1- site, Te1- is bonded in a 2-coordinate geometry to two Ta+4.86+ atoms. In the seventh Te1- site, Te1- is bonded in a 2-coordinate geometry to two Ta+4.86+ atoms. In the eighth Te1- site, Te1- is bonded in a 3-coordinate geometry to two Ta+4.86+ and one I1- atom. The Te–I bond length is 3.48 Å. In the ninth Te1- site, Te1- is bonded in a 2-coordinate geometry to two Ta+4.86+ atoms. In the tenth Te1- site, Te1- is bonded in a 5-coordinate geometry to two Ta+4.86+ atoms. In the eleventh Te1- site, Te1- is bonded in a 3-coordinate geometry to two Ta+4.86+ and one I1- atom. The Te–I bond length is 3.48 Å. In the twelfth Te1- site, Te1- is bonded in a 3-coordinate geometry to two Ta+4.86+ and one I1- atom. The Te–I bond length is 3.22 Å. There are five inequivalent I1- sites. In the first I1- site, I1- is bonded in a 2-coordinate geometry to two Te1- atoms. In the second I1- site, I1- is bonded in a 2-coordinate geometry to two Te1- atoms. In the third I1- site, I1- is bonded in a single-bond geometry to one Ta+4.86+ atom. In the fourth I1- site, I1- is bonded in a distorted single-bond geometry to one Ta+4.86+ and one Te1- atom. In the fifth I1- site, I1- is bonded in a distorted single-bond geometry to one Ta+4.86+ and one Te1- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf(Te2Cl3)2 by Materials Project

Hf(Te2Cl3)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one Hf(Te2Cl3)2 cluster. Hf4+ is bonded in an octahedral geometry to six Cl1- atoms. There are two shorter (2.43 Å) and four longer (2.49 Å) Hf–Cl bond lengths. There are two inequivalent Te+0.50+ sites. In the first Te+0.50+ site, Te+0.50+ is bonded in a single-bond geometry to one Cl1- atom. The Te–Cl bond length is 3.22 Å. In the second Te+0.50+ site, Te+0.50+ is bonded in a distorted single-bond geometry to one Cl1- atom. The Te–Cl bond length is 3.11 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Hf4+ and one Te+0.50+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Hf4+ atom. In the third Cl1- site, Cl1- is bonded in a distorted water-like geometry to one Hf4+ and one Te+0.50+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaTeO3 by Materials Project

CaTeO3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are nine inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share a cornercorner with one CaO6 octahedra, a cornercorner with one CaO7 pentagonal bipyramid, edges with two equivalent CaO7 hexagonal pyramids, and an edgeedge with one CaO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 51°. There are a spread of Ca–O bond distances ranging from 2.32–2.50 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share a cornercorner with one CaO7 hexagonal pyramid, corners with two CaO6 octahedra, an edgeedge with one CaO6 octahedra, and an edgeedge with one CaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 51–65°. There are a spread of Ca–O bond distances ranging from 2.33–2.54 Å. In the third Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.41–2.47 Å. In the fourth Ca2+ site, Ca2+ is bonded to seven O2- atoms to form distorted CaO7 pentagonal bipyramids that share a cornercorner with one CaO7 pentagonal bipyramid, an edgeedge with one CaO7 hexagonal pyramid, edges with two CaO6 octahedra, and an edgeedge with one CaO7 pentagonal bipyramid. There are a spread of Ca–O bond distances ranging from 2.33–2.63 Å. In the fifth Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share a cornercorner with one CaO7 hexagonal pyramid, a cornercorner with one CaO6 octahedra, and edges with two CaO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 65°. There are a spread of Ca–O bond distances ranging from 2.31–2.44 Å. In the sixth Ca2+ site, Ca2+ is bonded to seven O2- atoms to form distorted CaO7 pentagonal bipyramids that share an edgeedge with one CaO6 octahedra and edges with two CaO7 pentagonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.32–2.59 Å. In the seventh Ca2+ site, Ca2+ is bonded to seven O2- atoms to form distorted CaO7 hexagonal pyramids that share corners with two CaO6 octahedra, a cornercorner with one CaO7 pentagonal bipyramid, an edgeedge with one CaO7 hexagonal pyramid, edges with two equivalent CaO6 octahedra, and an edgeedge with one CaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 47–62°. There are a spread of Ca–O bond distances ranging from 2.40–2.53 Å. In the eighth Ca2+ site, Ca2+ is bonded to seven O2- atoms to form distorted CaO7 pentagonal bipyramids that share a cornercorner with one CaO7 hexagonal pyramid, a cornercorner with one CaO6 octahedra, a cornercorner with one CaO7 pentagonal bipyramid, an edgeedge with one CaO6 octahedra, and an edgeedge with one CaO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 74°. There are a spread of Ca–O bond distances ranging from 2.33–2.69 Å. In the ninth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.95 Å. There are nine inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.88 Å) and one longer (1.91 Å) Te–O bond length. In the second Te4+ site, Te4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Te–O bond distances ranging from 1.90–2.71 Å. In the third Te4+ site, Te4+ is bonded in a 5-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.89–2.84 Å. In the fourth Te4+ site, Te4+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.90–2.49 Å. In the fifth Te4+ site, Te4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.88–1.90 Å. In the sixth Te4+ site, Te4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.87–1.89 Å. In the seventh Te4+ site, Te4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Te–O bond distances ranging from 1.89–2.77 Å. In the eighth Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There is one shorter (1.89 Å) and two longer (1.92 Å) Te–O bond length. In the ninth Te4+ site, Te4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.89–1.92 Å. There are twenty-seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two Te4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Te4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Ca2+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one Te4+ atom. In the fifth O2- site, O2- is bonded to three Ca2+ and one Te4+ atom to form a mixture of distorted corner and edge-sharing OCa3Te tetrahedra. In the sixth O2- site, O2- is bonded to three Ca2+ and one Te4+ atom to form a mixture of distorted corner and edge-sharing OCa3Te trigonal pyramids. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one Te4+ atom. In the eighth O2- site, O2- is bonded to three Ca2+ and one Te4+ atom to form a mixture of distorted corner and edge-sharing OCa3Te trigonal pyramids. In the ninth O2- site, O2- is bonded to three Ca2+ and one Te4+ atom to form a mixture of distorted corner and edge-sharing OCa3Te tetrahedra. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one Te4+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to three Te4+ atoms. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Ca2+ and two Te4+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one Te4+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one Te4+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ca2+ and one Te4+ atom. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Ca2+ and two Te4+ atoms. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and two Te4+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one Te4+ atom. In the nineteenth O2- site, O2- is bonded to three Ca2+ and one Te4+ atom to form a mixture of distorted corner and edge-sharing OCa3Te tetrahedra. In the twentieth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Ca2+ and one Te4+ atom. In the twenty-first O2- site, O2- is bonded to three Ca2+ and one Te4+ atom to form a mixture of distorted corner and edge-sharing OCa3Te tetrahedra. In the twenty-second O2- site, O2- is bonded to three Ca2+ and one Te4+ atom to form a mixture of distorted corner and edge-sharing OCa3Te tetrahedra. In the twenty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one Te4+ atom. In the twenty-fourth O2- site, O2- is bonded in a trigonal planar geometry to two Ca2+ and one Te4+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one Te4+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ca2+ and one Te4+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one Te4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Te3Pd10 by Materials Project

Pd10Te3 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 1-coordinate geometry to six equivalent Pd and one Te atom. There are three shorter (2.74 Å) and three longer (2.76 Å) Pd–Pd bond lengths. The Pd–Te bond length is 2.54 Å. In the second Pd site, Pd is bonded in a 2-coordinate geometry to four equivalent Pd and two equivalent Te atoms. Both Pd–Te bond lengths are 2.68 Å. There are two inequivalent Te sites. In the first Te site, Te is bonded in a tetrahedral geometry to four equivalent Pd atoms. In the second Te site, Te is bonded in a 12-coordinate geometry to six equivalent Pd atoms.

36 MATERIALS SCIENCE↗