Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Te”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 649 records · Page 36
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Re2Te4Cl22O by Materials Project

Re2Te4OCl22 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two Re2Te4OCl22 clusters. Re7+ is bonded to one O2- and five Cl1- atoms to form ReCl5O octahedra that share a cornercorner with one ReCl5O octahedra and corners with four TeCl5 square pyramids. The corner-sharing octahedral tilt angles are 0°. The Re–O bond length is 1.86 Å. There are a spread of Re–Cl bond distances ranging from 2.31–2.44 Å. There are two inequivalent Te+2.50+ sites. In the first Te+2.50+ site, Te+2.50+ is bonded to five Cl1- atoms to form distorted TeCl5 square pyramids that share corners with two equivalent ReCl5O octahedra. The corner-sharing octahedra tilt angles range from 74–77°. There are a spread of Te–Cl bond distances ranging from 2.33–3.10 Å. In the second Te+2.50+ site, Te+2.50+ is bonded to five Cl1- atoms to form TeCl5 square pyramids that share corners with two equivalent ReCl5O octahedra. The corner-sharing octahedra tilt angles range from 75–80°. There are a spread of Te–Cl bond distances ranging from 2.33–2.92 Å. O2- is bonded in a linear geometry to two equivalent Re7+ atoms. There are eleven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Re7+ and one Te+2.50+ atom. In the second Cl1- site, Cl1- is bonded in a distorted water-like geometry to one Re7+ and one Te+2.50+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Te+2.50+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Te+2.50+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Re7+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Te+2.50+ atom. In the seventh Cl1- site, Cl1- is bonded in a distorted water-like geometry to one Re7+ and one Te+2.50+ atom. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one Te+2.50+ atom. In the ninth Cl1- site, Cl1- is bonded in a single-bond geometry to one Te+2.50+ atom. In the tenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Te+2.50+ atom. In the eleventh Cl1- site, Cl1- is bonded in a distorted water-like geometry to one Re7+ and one Te+2.50+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm3(Bi7Te12)2 by Materials Project

Sm3(Bi7Te12)2 is Magnesium tetraboride-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Sm2+ sites. In the first Sm2+ site, Sm2+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Sm–Te bond distances ranging from 3.13–3.61 Å. In the second Sm2+ site, Sm2+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Sm–Te bond distances ranging from 3.15–3.56 Å. In the third Sm2+ site, Sm2+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Sm–Te bond distances ranging from 3.17–3.49 Å. There are fourteen inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Bi–Te bond distances ranging from 3.07–3.76 Å. In the second Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Bi–Te bond distances ranging from 3.10–3.80 Å. In the third Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Bi–Te bond distances ranging from 3.13–3.63 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to eight Te2- atoms. There are a spread of Bi–Te bond distances ranging from 3.02–3.89 Å. In the fifth Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Bi–Te bond distances ranging from 3.08–3.76 Å. In the sixth Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Bi–Te bond distances ranging from 3.07–3.80 Å. In the seventh Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Bi–Te bond distances ranging from 3.10–3.59 Å. In the eighth Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Bi–Te bond distances ranging from 3.04–3.81 Å. In the ninth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven Te2- atoms. There are a spread of Bi–Te bond distances ranging from 3.07–3.66 Å. In the tenth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to eight Te2- atoms. There are a spread of Bi–Te bond distances ranging from 3.00–3.93 Å. In the eleventh Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Bi–Te bond distances ranging from 3.09–3.76 Å. In the twelfth Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Bi–Te bond distances ranging from 3.07–3.67 Å. In the thirteenth Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Bi–Te bond distances ranging from 3.08–3.69 Å. In the fourteenth Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Bi–Te bond distances ranging from 3.02–3.75 Å. There are twenty-four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 5-coordinate geometry to two Sm2+ and four Bi3+ atoms. In the second Te2- site, Te2- is bonded in a 2-coordinate geometry to two Sm2+ and four Bi3+ atoms. In the third Te2- site, Te2- is bonded in a 4-coordinate geometry to three Sm2+ and three Bi3+ atoms. In the fourth Te2- site, Te2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the fifth Te2- site, Te2- is bonded in a 1-coordinate geometry to one Sm2+ and five Bi3+ atoms. In the sixth Te2- site, Te2- is bonded in a 4-coordinate geometry to five Bi3+ atoms. In the seventh Te2- site, Te2- is bonded in a 4-coordinate geometry to one Sm2+ and five Bi3+ atoms. In the eighth Te2- site, Te2- is bonded in a 6-coordinate geometry to one Sm2+ and five Bi3+ atoms. In the ninth Te2- site, Te2- is bonded in a 2-coordinate geometry to two Sm2+ and four Bi3+ atoms. In the tenth Te2- site, Te2- is bonded in a 1-coordinate geometry to one Sm2+ and five Bi3+ atoms. In the eleventh Te2- site, Te2- is bonded in a 5-coordinate geometry to five Bi3+ atoms. In the twelfth Te2- site, Te2- is bonded in a 5-coordinate geometry to five Bi3+ atoms. In the thirteenth Te2- site, Te2- is bonded in a 1-coordinate geometry to one Sm2+ and five Bi3+ atoms. In the fourteenth Te2- site, Te2- is bonded in a 5-coordinate geometry to five Bi3+ atoms. In the fifteenth Te2- site, Te2- is bonded in a 5-coordinate geometry to five Bi3+ atoms. In the sixteenth Te2- site, Te2- is bonded in a 5-coordinate geometry to five Bi3+ atoms. In the seventeenth Te2- site, Te2- is bonded in a 1-coordinate geometry to one Sm2+ and five Bi3+ atoms. In the eighteenth Te2- site, Te2- is bonded in a 6-coordinate geometry to two Sm2+ and four Bi3+ atoms. In the nineteenth Te2- site, Te2- is bonded in a 4-coordinate geometry to two Sm2+ and four Bi3+ atoms. In the twentieth Te2- site, Te2- is bonded in a 4-coordinate geometry to two Sm2+ and four Bi3+ atoms. In the twenty-first Te2- site, Te2- is bonded in a 6-coordinate geometry to six Bi3+ atoms. In the twenty-second Te2- site, Te2- is bonded in a 1-coordinate geometry to one Sm2+ and five Bi3+ atoms. In the twenty-third Te2- site, Te2- is bonded in a 5-coordinate geometry to five Bi3+ atoms. In the twenty-fourth Te2- site, Te2- is bonded in a 4-coordinate geometry to two Sm2+ and four Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb3(Sb7Te12)2 by Materials Project

Yb3(Sb7Te12)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to seven Te2- atoms. There are a spread of Yb–Te bond distances ranging from 3.14–3.73 Å. In the second Yb3+ site, Yb3+ is bonded in a 5-coordinate geometry to five Te2- atoms. There are a spread of Yb–Te bond distances ranging from 3.09–3.38 Å. In the third Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to seven Te2- atoms. There are a spread of Yb–Te bond distances ranging from 3.18–3.64 Å. There are fourteen inequivalent Sb+2.79+ sites. In the first Sb+2.79+ site, Sb+2.79+ is bonded to six Te2- atoms to form distorted SbTe6 octahedra that share corners with four SbTe6 octahedra, edges with five SbTe6 octahedra, and an edgeedge with one SbTe5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 40–74°. There are a spread of Sb–Te bond distances ranging from 2.90–3.54 Å. In the second Sb+2.79+ site, Sb+2.79+ is bonded in a rectangular see-saw-like geometry to four Te2- atoms. There are a spread of Sb–Te bond distances ranging from 2.84–3.12 Å. In the third Sb+2.79+ site, Sb+2.79+ is bonded to six Te2- atoms to form distorted SbTe6 octahedra that share corners with three SbTe6 octahedra, corners with two equivalent SbTe6 pentagonal pyramids, a cornercorner with one SbTe5 square pyramid, edges with three SbTe6 octahedra, an edgeedge with one SbTe5 square pyramid, and a faceface with one SbTe6 octahedra. The corner-sharing octahedra tilt angles range from 44–76°. There are a spread of Sb–Te bond distances ranging from 2.87–3.52 Å. In the fourth Sb+2.79+ site, Sb+2.79+ is bonded to five Te2- atoms to form a mixture of corner and edge-sharing SbTe5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 42–59°. There are a spread of Sb–Te bond distances ranging from 2.91–3.20 Å. In the fifth Sb+2.79+ site, Sb+2.79+ is bonded to six Te2- atoms to form SbTe6 octahedra that share corners with four SbTe6 octahedra, edges with five SbTe6 octahedra, and an edgeedge with one SbTe5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 36–71°. There are a spread of Sb–Te bond distances ranging from 2.95–3.32 Å. In the sixth Sb+2.79+ site, Sb+2.79+ is bonded to six Te2- atoms to form distorted SbTe6 octahedra that share corners with six SbTe6 octahedra, corners with two equivalent SbTe5 trigonal bipyramids, an edgeedge with one SbTe6 octahedra, and an edgeedge with one SbTe5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 36–74°. There are a spread of Sb–Te bond distances ranging from 2.88–3.49 Å. In the seventh Sb+2.79+ site, Sb+2.79+ is bonded to six Te2- atoms to form distorted SbTe6 octahedra that share a cornercorner with one SbTe6 octahedra, corners with two equivalent SbTe5 trigonal bipyramids, an edgeedge with one SbTe6 octahedra, and an edgeedge with one SbTe6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 67°. There are a spread of Sb–Te bond distances ranging from 2.86–3.41 Å. In the eighth Sb+2.79+ site, Sb+2.79+ is bonded to six Te2- atoms to form distorted SbTe6 octahedra that share corners with seven SbTe6 octahedra, corners with three equivalent SbTe6 pentagonal pyramids, a cornercorner with one SbTe5 square pyramid, an edgeedge with one SbTe5 square pyramid, and a faceface with one SbTe6 octahedra. The corner-sharing octahedra tilt angles range from 30–70°. There are a spread of Sb–Te bond distances ranging from 2.95–3.46 Å. In the ninth Sb+2.79+ site, Sb+2.79+ is bonded to six Te2- atoms to form distorted SbTe6 octahedra that share corners with three SbTe6 octahedra, edges with five SbTe6 octahedra, an edgeedge with one SbTe5 square pyramid, and a faceface with one SbTe6 octahedra. The corner-sharing octahedra tilt angles range from 30–57°. There are a spread of Sb–Te bond distances ranging from 2.95–3.46 Å. In the tenth Sb+2.79+ site, Sb+2.79+ is bonded to five Te2- atoms to form a mixture of corner and edge-sharing SbTe5 square pyramids. The corner-sharing octahedra tilt angles range from 41–89°. There are a spread of Sb–Te bond distances ranging from 2.89–3.29 Å. In the eleventh Sb+2.79+ site, Sb+2.79+ is bonded to six Te2- atoms to form SbTe6 octahedra that share corners with eleven SbTe6 octahedra, corners with two equivalent SbTe5 square pyramids, and faces with two SbTe6 octahedra. The corner-sharing octahedra tilt angles range from 37–76°. There are a spread of Sb–Te bond distances ranging from 2.94–3.43 Å. In the twelfth Sb+2.79+ site, Sb+2.79+ is bonded to six Te2- atoms to form SbTe6 octahedra that share corners with two equivalent SbTe6 octahedra, edges with five SbTe6 octahedra, an edgeedge with one SbTe5 trigonal bipyramid, and a faceface with one SbTe6 octahedra. The corner-sharing octahedra tilt angles range from 41–53°. There are a spread of Sb–Te bond distances ranging from 2.96–3.36 Å. In the thirteenth Sb+2.79+ site, Sb+2.79+ is bonded to six Te2- atoms to form SbTe6 pentagonal pyramids that share corners with five SbTe6 octahedra, a cornercorner with one SbTe5 square pyramid, an edgeedge with one SbTe6 octahedra, and a faceface with one SbTe6 octahedra. The corner-sharing octahedra tilt angles range from 34–60°. There are a spread of Sb–Te bond distances ranging from 3.06–3.23 Å. In the fourteenth Sb+2.79+ site, Sb+2.79+ is bonded to six Te2- atoms to form distorted SbTe6 octahedra that share corners with five SbTe6 octahedra, a cornercorner with one SbTe5 square pyramid, edges with three SbTe6 octahedra, an edgeedge with one SbTe5 square pyramid, and a faceface with one SbTe6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 34–70°. There are a spread of Sb–Te bond distances ranging from 2.95–3.48 Å. There are twenty-four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to three Sb+2.79+ atoms. In the second Te2- site, Te2- is bonded in a distorted trigonal pyramidal geometry to two Yb3+ and two Sb+2.79+ atoms. In the third Te2- site, Te2- is bonded in a 4-coordinate geometry to four Sb+2.79+ atoms. In the fourth Te2- site, Te2- is bonded in a 1-coordinate geometry to one Yb3+ and three Sb+2.79+ atoms. In the fifth Te2- site, Te2- is bonded in a 4-coordinate geometry to four Sb+2.79+ atoms. In the sixth Te2- site, Te2- is bonded in a 4-coordinate geometry to four Sb+2.79+ atoms. In the seventh Te2- site, Te2- is bonded in a 4-coordinate geometry to four Sb+2.79+ atoms. In the eighth Te2- site, Te2- is bonded in a 5-coordinate geometry to three Yb3+ and two Sb+2.79+ atoms. In the ninth Te2- site, Te2- is bonded in a 5-coordinate geometry to two Yb3+ and three Sb+2.79+ atoms. In the tenth Te2- site, Te2- is bonded in a 3-coordinate geometry to four Sb+2.79+ atoms. In the eleventh Te2- site, Te2- is bonded in a 5-coordinate geometry to one Yb3+ and four Sb+2.79+ atoms. In the twelfth Te2- site, Te2- is bonded in a 4-coordinate geometry to four Sb+2.79+ atoms. In the thirteenth Te2- site, Te2- is bonded in a distorted rectangular see-saw-like geometry to four Sb+2.79+ atoms. In the fourteenth Te2- site, Te2- is bonded in a distorted rectangular see-saw-like geometry to four Sb+2.79+ atoms. In the fifteenth Te2- site, Te2- is bonded in a 3-coordinate geometry to three Sb+2.79+ atoms. In the sixteenth Te2- site, Te2- is bonded in a distorted rectangular see-saw-like geometry to one Yb3+ and three Sb+2.79+ atoms. In the seventeenth Te2- site, Te2- is bonded in a 5-coordinate geometry to one Yb3+ and four Sb+2.79+ atoms. In the eighteenth Te2- site, Te2- is bonded in a 4-coordinate geometry to two Yb3+ and two Sb+2.79+ atoms. In the nineteenth Te2- site, Te2- is bonded in a 4-coordinate geometry to two Yb3+ and two Sb+2.79+ atoms. In the twentieth Te2- site, Te2- is bonded in a 1-coordinate geometry to one Yb3+ and three Sb+2.79+ atoms. In the twenty-first Te2- site, Te2- is bonded in a 5-coordinate geometry to five Sb+2.79+ atoms. In the twenty-second Te2- site, Te2- is bonded in a 3-coordinate geometry to three Sb+2.79+ atoms. In the twenty-third Te2- site, Te2- is bonded in a 4-coordinate geometry to two Yb3+ and two Sb+2.79+ atoms. In the twenty-fourth Te2- site, Te2- is bonded in a 1-coordinate geometry to one Yb3+ and four Sb+2.79+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm3(Sb7Te12)2 by Materials Project

Sm3(Sb7Te12)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded to seven Te2- atoms to form distorted SmTe7 pentagonal bipyramids that share corners with three SbTe6 pentagonal pyramids, an edgeedge with one SbTe6 octahedra, and edges with two SbTe6 pentagonal pyramids. There are a spread of Sm–Te bond distances ranging from 3.12–3.36 Å. In the second Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Sm–Te bond distances ranging from 3.10–3.49 Å. In the third Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Sm–Te bond distances ranging from 3.18–3.50 Å. There are fourteen inequivalent Sb+2.79+ sites. In the first Sb+2.79+ site, Sb+2.79+ is bonded in a 6-coordinate geometry to six Te2- atoms. There are a spread of Sb–Te bond distances ranging from 2.96–3.58 Å. In the second Sb+2.79+ site, Sb+2.79+ is bonded to six Te2- atoms to form distorted SbTe6 pentagonal pyramids that share a cornercorner with one SbTe6 octahedra, a cornercorner with one SmTe7 pentagonal bipyramid, corners with three equivalent SbTe6 pentagonal pyramids, an edgeedge with one SmTe7 pentagonal bipyramid, an edgeedge with one SbTe6 pentagonal pyramid, and a faceface with one SbTe6 octahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Sb–Te bond distances ranging from 2.87–3.50 Å. In the third Sb+2.79+ site, Sb+2.79+ is bonded in a distorted octahedral geometry to six Te2- atoms. There are a spread of Sb–Te bond distances ranging from 2.96–3.39 Å. In the fourth Sb+2.79+ site, Sb+2.79+ is bonded to six Te2- atoms to form distorted SbTe6 octahedra that share corners with six SbTe6 pentagonal pyramids, an edgeedge with one SmTe7 pentagonal bipyramid, and a faceface with one SbTe6 pentagonal pyramid. There are a spread of Sb–Te bond distances ranging from 2.88–3.36 Å. In the fifth Sb+2.79+ site, Sb+2.79+ is bonded to six Te2- atoms to form a mixture of distorted edge and corner-sharing SbTe6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 37–80°. There are a spread of Sb–Te bond distances ranging from 2.93–3.43 Å. In the sixth Sb+2.79+ site, Sb+2.79+ is bonded in a 6-coordinate geometry to six Te2- atoms. There are a spread of Sb–Te bond distances ranging from 2.95–3.53 Å. In the seventh Sb+2.79+ site, Sb+2.79+ is bonded to six Te2- atoms to form SbTe6 pentagonal pyramids that share corners with two equivalent SbTe6 octahedra, corners with two equivalent SmTe7 pentagonal bipyramids, corners with four SbTe6 pentagonal pyramids, and an edgeedge with one SmTe7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Sb–Te bond distances ranging from 2.96–3.38 Å. In the eighth Sb+2.79+ site, Sb+2.79+ is bonded in a 3-coordinate geometry to three Te2- atoms. There are a spread of Sb–Te bond distances ranging from 2.82–2.96 Å. In the ninth Sb+2.79+ site, Sb+2.79+ is bonded in a 6-coordinate geometry to six Te2- atoms. There are a spread of Sb–Te bond distances ranging from 2.85–3.55 Å. In the tenth Sb+2.79+ site, Sb+2.79+ is bonded in a 7-coordinate geometry to seven Te2- atoms. There are a spread of Sb–Te bond distances ranging from 2.97–3.62 Å. In the eleventh Sb+2.79+ site, Sb+2.79+ is bonded in a 4-coordinate geometry to five Te2- atoms. There are a spread of Sb–Te bond distances ranging from 2.86–3.63 Å. In the twelfth Sb+2.79+ site, Sb+2.79+ is bonded in a 4-coordinate geometry to four Te2- atoms. There are a spread of Sb–Te bond distances ranging from 2.92–3.10 Å. In the thirteenth Sb+2.79+ site, Sb+2.79+ is bonded in a 4-coordinate geometry to four Te2- atoms. There are a spread of Sb–Te bond distances ranging from 2.84–3.46 Å. In the fourteenth Sb+2.79+ site, Sb+2.79+ is bonded in a distorted rectangular see-saw-like geometry to four Te2- atoms. There are a spread of Sb–Te bond distances ranging from 2.88–3.51 Å. There are twenty-four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 4-coordinate geometry to one Sm3+ and three Sb+2.79+ atoms. In the second Te2- site, Te2- is bonded in a 2-coordinate geometry to two Sm3+ and two Sb+2.79+ atoms. In the third Te2- site, Te2- is bonded to four Sb+2.79+ atoms to form distorted corner-sharing TeSb4 trigonal pyramids. In the fourth Te2- site, Te2- is bonded in a 4-coordinate geometry to one Sm3+ and four Sb+2.79+ atoms. In the fifth Te2- site, Te2- is bonded in a 4-coordinate geometry to five Sb+2.79+ atoms. In the sixth Te2- site, Te2- is bonded in a 4-coordinate geometry to one Sm3+ and three Sb+2.79+ atoms. In the seventh Te2- site, Te2- is bonded in a 5-coordinate geometry to three Sm3+ and two Sb+2.79+ atoms. In the eighth Te2- site, Te2- is bonded in a 3-coordinate geometry to two Sm3+ and three Sb+2.79+ atoms. In the ninth Te2- site, Te2- is bonded in a 5-coordinate geometry to one Sm3+ and four Sb+2.79+ atoms. In the tenth Te2- site, Te2- is bonded in a 1-coordinate geometry to one Sm3+ and three Sb+2.79+ atoms. In the eleventh Te2- site, Te2- is bonded in a 3-coordinate geometry to four Sb+2.79+ atoms. In the twelfth Te2- site, Te2- is bonded to four Sb+2.79+ atoms to form distorted corner-sharing TeSb4 trigonal pyramids. In the thirteenth Te2- site, Te2- is bonded in a 3-coordinate geometry to one Sm3+ and two Sb+2.79+ atoms. In the fourteenth Te2- site, Te2- is bonded in a 3-coordinate geometry to four Sb+2.79+ atoms. In the fifteenth Te2- site, Te2- is bonded in a 4-coordinate geometry to four Sb+2.79+ atoms. In the sixteenth Te2- site, Te2- is bonded in a 2-coordinate geometry to four Sb+2.79+ atoms. In the seventeenth Te2- site, Te2- is bonded in a 1-coordinate geometry to one Sm3+ and three Sb+2.79+ atoms. In the eighteenth Te2- site, Te2- is bonded in a 3-coordinate geometry to two Sm3+ and two Sb+2.79+ atoms. In the nineteenth Te2- site, Te2- is bonded in a 3-coordinate geometry to two Sm3+ and one Sb+2.79+ atom. In the twentieth Te2- site, Te2- is bonded in a 4-coordinate geometry to two Sm3+ and two Sb+2.79+ atoms. In the twenty-first Te2- site, Te2- is bonded in a 3-coordinate geometry to four Sb+2.79+ atoms. In the twenty-second Te2- site, Te2- is bonded in a 3-coordinate geometry to one Sm3+ and two Sb+2.79+ atoms. In the twenty-third Te2- site, Te2- is bonded in a 2-coordinate geometry to four Sb+2.79+ atoms. In the twenty-fourth Te2- site, Te2- is bonded in a 3-coordinate geometry to two Sm3+ and two Sb+2.79+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta4CrTe4 by Materials Project

Ta4CrTe4 crystallizes in the orthorhombic Pbam space group. The structure is one-dimensional and consists of two Ta4CrTe4 ribbons oriented in the (1, 0, 0) direction. there are four inequivalent Ta sites. In the first Ta site, Ta is bonded in a 6-coordinate geometry to two equivalent Cr and four Te atoms. Both Ta–Cr bond lengths are 2.65 Å. There are a spread of Ta–Te bond distances ranging from 2.87–2.93 Å. In the second Ta site, Ta is bonded in a 6-coordinate geometry to two equivalent Cr and four Te atoms. Both Ta–Cr bond lengths are 2.66 Å. There are a spread of Ta–Te bond distances ranging from 2.87–2.93 Å. In the third Ta site, Ta is bonded in a 6-coordinate geometry to two equivalent Cr and four Te atoms. Both Ta–Cr bond lengths are 2.66 Å. There are a spread of Ta–Te bond distances ranging from 2.87–2.94 Å. In the fourth Ta site, Ta is bonded in a 6-coordinate geometry to two equivalent Cr and four Te atoms. Both Ta–Cr bond lengths are 2.65 Å. There are two shorter (2.87 Å) and two longer (2.93 Å) Ta–Te bond lengths. Cr is bonded in a distorted q6 geometry to eight Ta and two equivalent Cr atoms. There are one shorter (2.42 Å) and one longer (2.43 Å) Cr–Cr bond lengths. There are four inequivalent Te sites. In the first Te site, Te is bonded in a 4-coordinate geometry to four Ta atoms. In the second Te site, Te is bonded in a 4-coordinate geometry to four Ta atoms. In the third Te site, Te is bonded in a 4-coordinate geometry to four Ta atoms. In the fourth Te site, Te is bonded in a 4-coordinate geometry to four Ta atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Te2Pd7 by Materials Project

Pd7Te2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are five inequivalent Pd sites. In the first Pd site, Pd is bonded in a 2-coordinate geometry to twelve Pd and two equivalent Te atoms. There are six shorter (2.87 Å) and six longer (3.02 Å) Pd–Pd bond lengths. Both Pd–Te bond lengths are 2.81 Å. In the second Pd site, Pd is bonded in a 2-coordinate geometry to eight Pd and three Te atoms. There are a spread of Pd–Pd bond distances ranging from 2.78–3.15 Å. There are a spread of Pd–Te bond distances ranging from 2.67–3.25 Å. In the third Pd site, Pd is bonded in a 2-coordinate geometry to seven Pd and two equivalent Te atoms. There are a spread of Pd–Pd bond distances ranging from 2.69–2.77 Å. Both Pd–Te bond lengths are 2.68 Å. In the fourth Pd site, Pd is bonded in a 1-coordinate geometry to six Pd and one Te atom. The Pd–Te bond length is 2.52 Å. In the fifth Pd site, Pd is bonded in a 1-coordinate geometry to seven Pd and one Te atom. The Pd–Te bond length is 2.56 Å. There are three inequivalent Te sites. In the first Te site, Te is bonded in a 4-coordinate geometry to eight Pd atoms. In the second Te site, Te is bonded in a 12-coordinate geometry to six equivalent Pd atoms. In the third Te site, Te is bonded in a 12-coordinate geometry to six Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Te4As2I2O by Materials Project

As2Te3TeOI2 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one TeOI2 cluster and one As2Te3 sheet oriented in the (0, 0, 1) direction. In the TeOI2 cluster, Te+2.50+ is bonded in a distorted single-bond geometry to one O2- and two I1- atoms. The Te–O bond length is 1.82 Å. There are one shorter (2.83 Å) and one longer (2.84 Å) Te–I bond lengths. O2- is bonded in a single-bond geometry to one Te+2.50+ atom. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a single-bond geometry to one Te+2.50+ atom. In the second I1- site, I1- is bonded in a single-bond geometry to one Te+2.50+ atom. In the As2Te3 sheet, there are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a distorted T-shaped geometry to three Te+2.50+ atoms. There are two shorter (2.64 Å) and one longer (2.67 Å) As–Te bond lengths. In the second As3- site, As3- is bonded in a 3-coordinate geometry to three Te+2.50+ atoms. There are a spread of As–Te bond distances ranging from 2.64–2.66 Å. There are three inequivalent Te+2.50+ sites. In the first Te+2.50+ site, Te+2.50+ is bonded in an L-shaped geometry to two As3- atoms. In the second Te+2.50+ site, Te+2.50+ is bonded in a water-like geometry to two As3- atoms. In the third Te+2.50+ site, Te+2.50+ is bonded in a water-like geometry to two As3- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Re2Te4Cl22O by Materials Project

Re2Te4OCl22 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two Re2Te4OCl22 clusters. Re7+ is bonded to one O2- and five Cl1- atoms to form ReCl5O octahedra that share a cornercorner with one ReCl5O octahedra and corners with four TeCl5 square pyramids. The corner-sharing octahedral tilt angles are 0°. The Re–O bond length is 1.86 Å. There are a spread of Re–Cl bond distances ranging from 2.31–2.43 Å. There are two inequivalent Te+2.50+ sites. In the first Te+2.50+ site, Te+2.50+ is bonded to five Cl1- atoms to form distorted TeCl5 square pyramids that share corners with two equivalent ReCl5O octahedra. The corner-sharing octahedra tilt angles range from 76–78°. There are a spread of Te–Cl bond distances ranging from 2.32–2.99 Å. In the second Te+2.50+ site, Te+2.50+ is bonded to five Cl1- atoms to form TeCl5 square pyramids that share corners with two equivalent ReCl5O octahedra. The corner-sharing octahedra tilt angles range from 76–77°. There are a spread of Te–Cl bond distances ranging from 2.33–2.92 Å. O2- is bonded in a linear geometry to two equivalent Re7+ atoms. There are eleven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Te+2.50+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Te+2.50+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Te+2.50+ atom. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Re7+ and one Te+2.50+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Te+2.50+ atom. In the sixth Cl1- site, Cl1- is bonded in a distorted water-like geometry to one Re7+ and one Te+2.50+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Te+2.50+ atom. In the eighth Cl1- site, Cl1- is bonded in a distorted water-like geometry to one Re7+ and one Te+2.50+ atom. In the ninth Cl1- site, Cl1- is bonded in a single-bond geometry to one Te+2.50+ atom. In the tenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Re7+ atom. In the eleventh Cl1- site, Cl1- is bonded in a distorted water-like geometry to one Re7+ and one Te+2.50+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta4NiTe4 by Materials Project

Ta4NiTe4 crystallizes in the orthorhombic Pbam space group. The structure is one-dimensional and consists of two Ta4NiTe4 ribbons oriented in the (1, 0, 0) direction. there are four inequivalent Ta sites. In the first Ta site, Ta is bonded in a 6-coordinate geometry to two equivalent Ni and four Te atoms. Both Ta–Ni bond lengths are 2.62 Å. There are a spread of Ta–Te bond distances ranging from 2.87–2.90 Å. In the second Ta site, Ta is bonded in a 6-coordinate geometry to two equivalent Ni and four Te atoms. Both Ta–Ni bond lengths are 2.63 Å. There are a spread of Ta–Te bond distances ranging from 2.86–2.91 Å. In the third Ta site, Ta is bonded in a 6-coordinate geometry to two equivalent Ni and four Te atoms. Both Ta–Ni bond lengths are 2.63 Å. There are a spread of Ta–Te bond distances ranging from 2.88–2.92 Å. In the fourth Ta site, Ta is bonded in a 6-coordinate geometry to two equivalent Ni and four Te atoms. Both Ta–Ni bond lengths are 2.62 Å. There are two shorter (2.87 Å) and two longer (2.89 Å) Ta–Te bond lengths. Ni is bonded in a 10-coordinate geometry to eight Ta and two equivalent Ni atoms. Both Ni–Ni bond lengths are 2.38 Å. There are four inequivalent Te sites. In the first Te site, Te is bonded in a 4-coordinate geometry to four Ta atoms. In the second Te site, Te is bonded in a 4-coordinate geometry to four Ta atoms. In the third Te site, Te is bonded in a 4-coordinate geometry to four Ta atoms. In the fourth Te site, Te is bonded in a 4-coordinate geometry to four Ta atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3GaTe2O11 by Materials Project

K3GaTe2O11 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent K sites. In the first K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.71–3.11 Å. In the second K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.72–3.07 Å. In the third K site, K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.80–3.13 Å. Ga is bonded to four O atoms to form GaO4 tetrahedra that share corners with four TeO6 octahedra. The corner-sharing octahedra tilt angles range from 59–62°. There are a spread of Ga–O bond distances ranging from 1.85–1.87 Å. There are two inequivalent Te sites. In the first Te site, Te is bonded to six O atoms to form TeO6 octahedra that share corners with two equivalent GaO4 tetrahedra and an edgeedge with one TeO6 octahedra. There are a spread of Te–O bond distances ranging from 1.92–2.03 Å. In the second Te site, Te is bonded to six O atoms to form TeO6 octahedra that share corners with two equivalent GaO4 tetrahedra and an edgeedge with one TeO6 octahedra. There are a spread of Te–O bond distances ranging from 1.92–2.05 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to four K atoms. In the second O site, O is bonded in a 2-coordinate geometry to two equivalent K and two equivalent Te atoms. In the third O site, O is bonded in a distorted single-bond geometry to two K and one Te atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Ga and one Te atom. In the fifth O site, O is bonded in a distorted tetrahedral geometry to two K, one Ga, and one Te atom. In the sixth O site, O is bonded in a 1-coordinate geometry to two K and one Te atom. In the seventh O site, O is bonded in a distorted water-like geometry to two K and two equivalent Te atoms. In the eighth O site, O is bonded in a 4-coordinate geometry to two K, one Ga, and one Te atom. In the ninth O site, O is bonded in a 4-coordinate geometry to three K and one Te atom. In the tenth O site, O is bonded in a distorted trigonal non-coplanar geometry to one K, one Ga, and one Te atom. In the eleventh O site, O is bonded in a 4-coordinate geometry to three K and one Te atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc6Te2Pd by Materials Project

Sc6PdTe2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are six inequivalent Sc sites. In the first Sc site, Sc is bonded in a 3-coordinate geometry to two equivalent Pd and one Te atom. Both Sc–Pd bond lengths are 2.77 Å. The Sc–Te bond length is 3.01 Å. In the second Sc site, Sc is bonded to two equivalent Pd and three Te atoms to form distorted edge-sharing ScTe3Pd2 square pyramids. Both Sc–Pd bond lengths are 2.78 Å. There are one shorter (2.92 Å) and two longer (3.00 Å) Sc–Te bond lengths. In the third Sc site, Sc is bonded in a 4-coordinate geometry to one Pd and four Te atoms. The Sc–Pd bond length is 3.35 Å. There are a spread of Sc–Te bond distances ranging from 2.94–3.11 Å. In the fourth Sc site, Sc is bonded in a 5-coordinate geometry to three equivalent Pd and two equivalent Te atoms. There are two shorter (2.84 Å) and one longer (2.92 Å) Sc–Pd bond lengths. Both Sc–Te bond lengths are 3.05 Å. In the fifth Sc site, Sc is bonded in a 4-coordinate geometry to four Te atoms. There are two shorter (2.95 Å) and two longer (2.99 Å) Sc–Te bond lengths. In the sixth Sc site, Sc is bonded in a 2-coordinate geometry to one Pd and one Te atom. The Sc–Pd bond length is 3.20 Å. The Sc–Te bond length is 2.95 Å. Pd is bonded in a 7-coordinate geometry to nine Sc atoms. There are two inequivalent Te sites. In the first Te site, Te is bonded in a 8-coordinate geometry to eight Sc atoms. In the second Te site, Te is bonded to seven Sc atoms to form distorted edge-sharing TeSc7 pentagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta4CoTe4 by Materials Project

Ta4CoTe4 crystallizes in the orthorhombic Pbam space group. The structure is one-dimensional and consists of two Ta4CoTe4 ribbons oriented in the (1, 0, 0) direction. there are four inequivalent Ta sites. In the first Ta site, Ta is bonded in a 6-coordinate geometry to two equivalent Co and four Te atoms. Both Ta–Co bond lengths are 2.61 Å. There are a spread of Ta–Te bond distances ranging from 2.86–2.93 Å. In the second Ta site, Ta is bonded in a 6-coordinate geometry to two equivalent Co and four Te atoms. Both Ta–Co bond lengths are 2.61 Å. There are two shorter (2.87 Å) and two longer (2.94 Å) Ta–Te bond lengths. In the third Ta site, Ta is bonded in a 6-coordinate geometry to two equivalent Co and four Te atoms. Both Ta–Co bond lengths are 2.62 Å. There are a spread of Ta–Te bond distances ranging from 2.87–2.94 Å. In the fourth Ta site, Ta is bonded in a 6-coordinate geometry to two equivalent Co and four Te atoms. Both Ta–Co bond lengths are 2.60 Å. There are a spread of Ta–Te bond distances ranging from 2.86–2.93 Å. Co is bonded in a 10-coordinate geometry to eight Ta and two equivalent Co atoms. There are one shorter (2.40 Å) and one longer (2.41 Å) Co–Co bond lengths. There are four inequivalent Te sites. In the first Te site, Te is bonded in a 4-coordinate geometry to four Ta atoms. In the second Te site, Te is bonded in a 4-coordinate geometry to four Ta atoms. In the third Te site, Te is bonded in a 4-coordinate geometry to four Ta atoms. In the fourth Te site, Te is bonded in a 4-coordinate geometry to four Ta atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu6Te2Au by Materials Project

Lu6AuTe2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are six inequivalent Lu sites. In the first Lu site, Lu is bonded in a 3-coordinate geometry to two equivalent Au and one Te atom. Both Lu–Au bond lengths are 2.96 Å. The Lu–Te bond length is 3.17 Å. In the second Lu site, Lu is bonded to two equivalent Au and three Te atoms to form distorted edge-sharing LuTe3Au2 square pyramids. Both Lu–Au bond lengths are 2.90 Å. There are one shorter (3.06 Å) and two longer (3.12 Å) Lu–Te bond lengths. In the third Lu site, Lu is bonded in a 4-coordinate geometry to one Au and four Te atoms. The Lu–Au bond length is 3.55 Å. There are a spread of Lu–Te bond distances ranging from 3.02–3.28 Å. In the fourth Lu site, Lu is bonded in a 5-coordinate geometry to three equivalent Au and two equivalent Te atoms. There are two shorter (2.94 Å) and one longer (3.08 Å) Lu–Au bond lengths. Both Lu–Te bond lengths are 3.19 Å. In the fifth Lu site, Lu is bonded in a 4-coordinate geometry to four Te atoms. There are two shorter (3.10 Å) and two longer (3.11 Å) Lu–Te bond lengths. In the sixth Lu site, Lu is bonded in a 2-coordinate geometry to one Au and one Te atom. The Lu–Au bond length is 3.41 Å. The Lu–Te bond length is 3.09 Å. Au is bonded in a 7-coordinate geometry to nine Lu atoms. There are two inequivalent Te sites. In the first Te site, Te is bonded in a 8-coordinate geometry to eight Lu atoms. In the second Te site, Te is bonded to seven Lu atoms to form distorted edge-sharing TeLu7 pentagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc6CuTe2 by Materials Project

Sc6CuTe2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are six inequivalent Sc sites. In the first Sc site, Sc is bonded in a 4-coordinate geometry to one Cu and four Te atoms. The Sc–Cu bond length is 3.30 Å. There are a spread of Sc–Te bond distances ranging from 2.92–3.12 Å. In the second Sc site, Sc is bonded in a 1-coordinate geometry to one Cu and one Te atom. The Sc–Cu bond length is 3.12 Å. The Sc–Te bond length is 2.96 Å. In the third Sc site, Sc is bonded in a 5-coordinate geometry to three equivalent Cu and two equivalent Te atoms. There are two shorter (2.78 Å) and one longer (3.00 Å) Sc–Cu bond lengths. Both Sc–Te bond lengths are 3.01 Å. In the fourth Sc site, Sc is bonded to two equivalent Cu and three Te atoms to form distorted edge-sharing ScCu2Te3 trigonal bipyramids. Both Sc–Cu bond lengths are 2.72 Å. There are one shorter (2.92 Å) and two longer (2.99 Å) Sc–Te bond lengths. In the fifth Sc site, Sc is bonded in a 4-coordinate geometry to four Te atoms. There are two shorter (2.94 Å) and two longer (2.96 Å) Sc–Te bond lengths. In the sixth Sc site, Sc is bonded in a 3-coordinate geometry to two equivalent Cu and one Te atom. Both Sc–Cu bond lengths are 2.79 Å. The Sc–Te bond length is 3.03 Å. Cu is bonded in a 9-coordinate geometry to nine Sc atoms. There are two inequivalent Te sites. In the first Te site, Te is bonded in a 8-coordinate geometry to eight Sc atoms. In the second Te site, Te is bonded to seven Sc atoms to form distorted edge-sharing TeSc7 pentagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2Te3 by Materials Project

Rb2Te3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Rb is bonded in a 8-coordinate geometry to eight Te atoms. There are a spread of Rb–Te bond distances ranging from 3.69–4.07 Å. There are three inequivalent Te sites. In the first Te site, Te is bonded in a 7-coordinate geometry to six equivalent Rb and one Te atom. The Te–Te bond length is 2.88 Å. In the second Te site, Te is bonded in a 7-coordinate geometry to six equivalent Rb and one Te atom. The Te–Te bond length is 2.88 Å. In the third Te site, Te is bonded in a 6-coordinate geometry to four equivalent Rb and two Te atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbTe6 by Materials Project

RbTe6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Rb1+ is bonded in a 12-coordinate geometry to twelve Te+0.17- atoms. There are a spread of Rb–Te bond distances ranging from 3.69–4.25 Å. There are three inequivalent Te+0.17- sites. In the first Te+0.17- site, Te+0.17- is bonded in a 4-coordinate geometry to two equivalent Rb1+ and three Te+0.17- atoms. There are a spread of Te–Te bond distances ranging from 2.83–3.55 Å. In the second Te+0.17- site, Te+0.17- is bonded in a 2-coordinate geometry to two equivalent Rb1+ and four Te+0.17- atoms. There are a spread of Te–Te bond distances ranging from 3.20–3.37 Å. In the third Te+0.17- site, Te+0.17- is bonded in a 7-coordinate geometry to two equivalent Rb1+ and five Te+0.17- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AgBTe4C2(O3F10)2 by Materials Project

AgBC2Te4(O3F10)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one AgBC2Te4(O3F10)2 sheet oriented in the (1, 1, 1) direction. there are three inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a distorted linear geometry to two equivalent C4+ and two equivalent F1- atoms. Both Ag–C bond lengths are 2.09 Å. Both Ag–F bond lengths are 3.10 Å. In the second Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to two C4+ and four F1- atoms. There are one shorter (2.10 Å) and one longer (2.11 Å) Ag–C bond lengths. There are a spread of Ag–F bond distances ranging from 2.81–2.99 Å. In the third Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to two equivalent C4+ and four F1- atoms. Both Ag–C bond lengths are 2.09 Å. There are two shorter (3.01 Å) and two longer (3.15 Å) Ag–F bond lengths. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with four TeOF5 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There is three shorter (1.48 Å) and one longer (1.49 Å) B–O bond length. In the second B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with four TeOF5 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. All B–O bond lengths are 1.48 Å. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted linear geometry to one Ag1+ and one O2- atom. The C–O bond length is 1.13 Å. In the second C4+ site, C4+ is bonded in a linear geometry to one Ag1+ and one O2- atom. The C–O bond length is 1.14 Å. In the third C4+ site, C4+ is bonded in a distorted linear geometry to one Ag1+ and one O2- atom. The C–O bond length is 1.13 Å. In the fourth C4+ site, C4+ is bonded in a distorted linear geometry to one Ag1+ and one O2- atom. The C–O bond length is 1.14 Å. There are eight inequivalent Te5+ sites. In the first Te5+ site, Te5+ is bonded to one O2- and five F1- atoms to form TeOF5 octahedra that share a cornercorner with one BO4 tetrahedra. The Te–O bond length is 1.88 Å. There are a spread of Te–F bond distances ranging from 1.87–1.90 Å. In the second Te5+ site, Te5+ is bonded to one O2- and five F1- atoms to form TeOF5 octahedra that share a cornercorner with one BO4 tetrahedra. The Te–O bond length is 1.89 Å. There is three shorter (1.88 Å) and two longer (1.89 Å) Te–F bond length. In the third Te5+ site, Te5+ is bonded to one O2- and five F1- atoms to form TeOF5 octahedra that share a cornercorner with one BO4 tetrahedra. The Te–O bond length is 1.88 Å. There is three shorter (1.88 Å) and two longer (1.89 Å) Te–F bond length. In the fourth Te5+ site, Te5+ is bonded to one O2- and five F1- atoms to form TeOF5 octahedra that share a cornercorner with one BO4 tetrahedra. The Te–O bond length is 1.88 Å. There are a spread of Te–F bond distances ranging from 1.87–1.89 Å. In the fifth Te5+ site, Te5+ is bonded to one O2- and five F1- atoms to form TeOF5 octahedra that share a cornercorner with one BO4 tetrahedra. The Te–O bond length is 1.88 Å. There is three shorter (1.88 Å) and two longer (1.89 Å) Te–F bond length. In the sixth Te5+ site, Te5+ is bonded to one O2- and five F1- atoms to form TeOF5 octahedra that share a cornercorner with one BO4 tetrahedra. The Te–O bond length is 1.88 Å. There are a spread of Te–F bond distances ranging from 1.87–1.89 Å. In the seventh Te5+ site, Te5+ is bonded to one O2- and five F1- atoms to form TeOF5 octahedra that share a cornercorner with one BO4 tetrahedra. The Te–O bond length is 1.88 Å. There are a spread of Te–F bond distances ranging from 1.87–1.90 Å. In the eighth Te5+ site, Te5+ is bonded to one O2- and five F1- atoms to form TeOF5 octahedra that share a cornercorner with one BO4 tetrahedra. The Te–O bond length is 1.88 Å. There are a spread of Te–F bond distances ranging from 1.87–1.89 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one B3+ and one Te5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one B3+ and one Te5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one B3+ and one Te5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one B3+ and one Te5+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one B3+ and one Te5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one B3+ and one Te5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one B3+ and one Te5+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one B3+ and one Te5+ atom. There are forty inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Te5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Te5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Ag1+ and one Te5+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to one Ag1+ and one Te5+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Te5+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Te5+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Te5+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one Te5+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one Te5+ atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one Te5+ atom. In the eleventh F1- site, F1- is bonded in a distorted single-bond geometry to one Ag1+ and one Te5+ atom. In the twelfth F1- site, F1- is bonded in a single-bond geometry to one Te5+ atom. In the thirteenth F1- site, F1- is bonded in a single-bond geometry to one Te5+ atom. In the fourteenth F1- site, F1- is bonded in a single-bond geometry to one Te5+ atom. In the fifteenth F1- site, F1- is bonded in a single-bond geometry to one Te5+ atom. In the sixteenth F1- site, F1- is bonded in a single-bond geometry to one Te5+ atom. In the seventeenth F1- site, F1- is bonded in a single-bond geometry to one Te5+ atom. In the eighteenth F1- site, F1- is bonded in a single-bond geometry to one Te5+ atom. In the nineteenth F1- site, F1- is bonded in a single-bond geometry to one Te5+ atom. In the twentieth F1- site, F1- is bonded in a single-bond geometry to one Te5+ atom. In the twenty-first F1- site, F1- is bonded in a single-bond geometry to one Te5+ atom. In the twenty-second F1- site, F1- is bonded in a single-bond geometry to one Te5+ atom. In the twenty-third F1- site, F1- is bonded in a single-bond geometry to one Te5+ atom. In the twenty-fourth F1- site, F1- is bonded in a single-bond geometry to one Te5+ atom. In the twenty-fifth F1- site, F1- is bonded in a single-bond geometry to one Te5+ atom. In the twenty-sixth F1- site, F1- is bonded in a single-bond geometry to one Te5+ atom. In the twenty-seventh F1- site, F1- is bonded in a single-bond geometry to one Te5+ atom. In the twenty-eighth F1- site, F1- is bonded in a single-bond geometry to one Ag1+ and one Te5+ atom. In the twenty-ninth F1- site, F1- is bonded in a distorted single-bond geometry to one Ag1+ and one Te5+ atom. In the thirtieth F1- site, F1- is bonded in a single-bond geometry to one Ag1+ and one Te5+ atom. In the thirty-first F1- site, F1- is bonded in a distorted single-bond geometry to one Ag1+ and one Te5+ atom. In the thirty-second F1- site, F1- is bonded in a single-bond geometry to one Te5+ atom. In the thirty-third F1- site, F1- is bonded in a single-bond geometry to one Te5+ atom. In the thirty-fourth F1- site, F1- is bonded in a single-bond geometry to one Te5+ atom. In the thirty-fifth F1- site, F1- is bonded in a single-bond geometry to one Te5+ atom. In the thirty-sixth F1- site, F1- is bonded in a single-bond geometry to one Te5+ atom. In the thirty-seventh F1- site, F1- is bonded in a single-bond geometry to one Te5+ atom. In the thirty-eighth F1- site, F1- is bonded in a single-bond geometry to one Te5+ atom. In the thirty-ninth F1- site, F1- is bonded in a single-bond geometry to one Te5+ atom. In the fortieth F1- site, F1- is bonded in a single-bond geometry to one Te5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AgTe3I by Materials Project

AgTe3I crystallizes in the orthorhombic Pmna space group. The structure is three-dimensional. Ag1+ is bonded to two equivalent Te and two equivalent I1- atoms to form AgTe2I2 tetrahedra that share corners with two equivalent TeAgTe2I2 square pyramids, corners with two equivalent AgTe2I2 tetrahedra, and edges with four equivalent TeAgTe2I2 square pyramids. Both Ag–Te bond lengths are 2.81 Å. Both Ag–I bond lengths are 2.94 Å. There are two inequivalent Te sites. In the first Te site, Te is bonded in a square co-planar geometry to two equivalent Te and two equivalent I1- atoms. Both Te–Te bond lengths are 2.77 Å. Both Te–I bond lengths are 3.99 Å. In the second Te site, Te is bonded to one Ag1+, two Te, and two equivalent I1- atoms to form distorted TeAgTe2I2 square pyramids that share corners with five equivalent TeAgTe2I2 square pyramids, a cornercorner with one AgTe2I2 tetrahedra, edges with two equivalent AgTe2I2 tetrahedra, and a faceface with one TeAgTe2I2 square pyramid. The Te–Te bond length is 2.83 Å. There are one shorter (3.78 Å) and one longer (3.93 Å) Te–I bond lengths. I1- is bonded in a 2-coordinate geometry to two equivalent Ag1+ and six Te atoms.

36 MATERIALS SCIENCE↗