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 1,747 records · Page 97
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Te4H4Pb12C2Cl3O29 by Materials Project

Pb12C2H4Te4O29Cl3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Pb+2.17+ sites. In the first Pb+2.17+ site, Pb+2.17+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.38–2.97 Å. In the second Pb+2.17+ site, Pb+2.17+ is bonded in a 6-coordinate geometry to five O2- and one Cl1- atom. There are a spread of Pb–O bond distances ranging from 2.49–2.76 Å. The Pb–Cl bond length is 2.97 Å. In the third Pb+2.17+ site, Pb+2.17+ is bonded in a 6-coordinate geometry to five O2- and one Cl1- atom. There are a spread of Pb–O bond distances ranging from 2.46–2.76 Å. The Pb–Cl bond length is 2.95 Å. In the fourth Pb+2.17+ site, Pb+2.17+ is bonded in a 6-coordinate geometry to five O2- and one Cl1- atom. There are a spread of Pb–O bond distances ranging from 2.50–2.74 Å. The Pb–Cl bond length is 2.98 Å. In the fifth Pb+2.17+ site, Pb+2.17+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.32–2.79 Å. In the sixth Pb+2.17+ site, Pb+2.17+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.32–2.79 Å. In the seventh Pb+2.17+ site, Pb+2.17+ is bonded in a 4-coordinate geometry to three O2- atoms. There are a spread of Pb–O bond distances ranging from 2.34–2.43 Å. In the eighth Pb+2.17+ site, Pb+2.17+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.32–2.80 Å. In the ninth Pb+2.17+ site, Pb+2.17+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.35–2.79 Å. In the tenth Pb+2.17+ site, Pb+2.17+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.35–2.77 Å. In the eleventh Pb+2.17+ site, Pb+2.17+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.37–2.85 Å. In the twelfth Pb+2.17+ site, Pb+2.17+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.36–2.76 Å. There are two inequivalent C+3.50+ sites. In the first C+3.50+ site, C+3.50+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.30 Å. In the second C+3.50+ site, C+3.50+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are four inequivalent Te6+ sites. In the first Te6+ site, Te6+ is bonded to six O2- atoms to form edge-sharing TeO6 octahedra. There are a spread of Te–O bond distances ranging from 1.92–2.01 Å. In the second Te6+ site, Te6+ is bonded to six O2- atoms to form edge-sharing TeO6 octahedra. There are a spread of Te–O bond distances ranging from 1.92–2.01 Å. In the third Te6+ site, Te6+ is bonded to six O2- atoms to form edge-sharing TeO6 octahedra. There are a spread of Te–O bond distances ranging from 1.92–2.01 Å. In the fourth Te6+ site, Te6+ is bonded to six O2- atoms to form edge-sharing TeO6 octahedra. There are a spread of Te–O bond distances ranging from 1.92–2.01 Å. There are twenty-nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to two Pb+2.17+ and one C+3.50+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to two Pb+2.17+ and one C+3.50+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Pb+2.17+ and one Te6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Pb+2.17+ and one Te6+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Pb+2.17+ and one Te6+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Pb+2.17+ and one Te6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Pb+2.17+ and one C+3.50+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb+2.17+ and one C+3.50+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Pb+2.17+ and one C+3.50+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb+2.17+ and one C+3.50+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to three Pb+2.17+ and one Te6+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to three Pb+2.17+ and one Te6+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Pb+2.17+ and one Te6+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Pb+2.17+ and one Te6+ atom. In the fifteenth O2- site, O2- is bonded in a distorted water-like geometry to one Pb+2.17+ and two Te6+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted water-like geometry to one Pb+2.17+ and two Te6+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted water-like geometry to one Pb+2.17+ and two Te6+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted water-like geometry to one Pb+2.17+ and two Te6+ atoms. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Pb+2.17+ and one Te6+ atom. In the twentieth O2- site, O2- is bonded in a 1-coordinate geometry to two Pb+2.17+ and one Te6+ atom. In the twenty-first O2- site, O2- is bonded in a 1-coordinate geometry to two Pb+2.17+ and one Te6+ atom. In the twenty-second O2- site, O2- is bonded in a 1-coordinate geometry to two Pb+2.17+ and one Te6+ atom. In the twenty-third O2- site, O2- is bonded in a 1-coordinate geometry to two Pb+2.17+ and one Te6+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Pb+2.17+ and one Te6+ atom. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Pb+2.17+ and one Te6+ atom. In the twenty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Pb+2.17+ and one Te6+ atom. In the twenty-seventh O2- site, O2- is bonded in a water-like geometry to two Pb+2.17+ and two H1+ atoms. In the twenty-eighth O2- site, O2- is bonded in a water-like geometry to two Pb+2.17+ and two H1+ atoms. In the twenty-ninth O2- site, O2- is bonded in a single-bond geometry to one Pb+2.17+ atom. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Pb+2.17+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Pb+2.17+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Pb+2.17+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaTe4Os by Materials Project

TaOsTe4 crystallizes in the orthorhombic Pmn2_1 space group. The structure is two-dimensional and consists of two TaOsTe4 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six Te2- atoms to form distorted TaTe6 octahedra that share edges with four TaTe6 octahedra and edges with two equivalent OsTe6 pentagonal pyramids. There are a spread of Ta–Te bond distances ranging from 2.71–2.96 Å. In the second Ta5+ site, Ta5+ is bonded to six Te2- atoms to form distorted TaTe6 octahedra that share edges with two equivalent OsTe6 octahedra and edges with four TaTe6 octahedra. There are a spread of Ta–Te bond distances ranging from 2.70–2.94 Å. There are two inequivalent Os3+ sites. In the first Os3+ site, Os3+ is bonded to six Te2- atoms to form distorted OsTe6 octahedra that share edges with two equivalent TaTe6 octahedra, edges with two equivalent OsTe6 octahedra, and edges with two equivalent OsTe6 pentagonal pyramids. There are a spread of Os–Te bond distances ranging from 2.69–2.77 Å. In the second Os3+ site, Os3+ is bonded to six Te2- atoms to form distorted OsTe6 pentagonal pyramids that share edges with two equivalent TaTe6 octahedra, edges with two equivalent OsTe6 octahedra, and edges with two equivalent OsTe6 pentagonal pyramids. There are a spread of Os–Te bond distances ranging from 2.69–2.78 Å. There are eight inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a distorted trigonal non-coplanar geometry to three Ta5+ atoms. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to one Ta5+ and two equivalent Os3+ atoms. In the third Te2- site, Te2- is bonded in a distorted trigonal non-coplanar geometry to three Os3+ atoms. In the fourth Te2- site, Te2- is bonded in a 3-coordinate geometry to one Ta5+ and two equivalent Os3+ atoms. In the fifth Te2- site, Te2- is bonded in a distorted trigonal non-coplanar geometry to three Os3+ atoms. In the sixth Te2- site, Te2- is bonded in a 3-coordinate geometry to two equivalent Ta5+ and one Os3+ atom. In the seventh Te2- site, Te2- is bonded in a distorted trigonal non-coplanar geometry to three Ta5+ atoms. In the eighth Te2- site, Te2- is bonded in a 3-coordinate geometry to two equivalent Ta5+ and one Os3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2YInTe5 by Materials Project

Ba2YInTe5 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to eight Te2- atoms. There are a spread of Ba–Te bond distances ranging from 3.55–4.04 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Ba–Te bond distances ranging from 3.51–3.91 Å. Y3+ is bonded to six Te2- atoms to form YTe6 octahedra that share edges with two equivalent YTe6 octahedra and edges with two equivalent InTe4 tetrahedra. There are a spread of Y–Te bond distances ranging from 2.99–3.24 Å. In3+ is bonded to four Te2- atoms to form InTe4 tetrahedra that share corners with two equivalent InTe4 tetrahedra and edges with two equivalent YTe6 octahedra. There are one shorter (2.78 Å) and three longer (2.90 Å) In–Te bond lengths. There are five inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to four Ba2+ and one Y3+ atom to form TeBa4Y square pyramids that share corners with two equivalent TeBa3Y2In octahedra, corners with four equivalent TeBa4In square pyramids, corners with two equivalent TeBa3Y2 trigonal bipyramids, edges with three equivalent TeBa3Y2In octahedra, edges with four TeBa4Y square pyramids, and edges with three equivalent TeBa3Y2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 31°. In the second Te2- site, Te2- is bonded to three Ba2+ and two equivalent Y3+ atoms to form distorted TeBa3Y2 trigonal bipyramids that share corners with two equivalent TeBa3Y2In octahedra, corners with six TeBa4Y square pyramids, edges with three equivalent TeBa3Y2In octahedra, edges with four TeBa4Y square pyramids, and edges with two equivalent TeBa3Y2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 8°. In the third Te2- site, Te2- is bonded to three Ba2+, two equivalent Y3+, and one In3+ atom to form distorted TeBa3Y2In octahedra that share corners with six TeBa4Y square pyramids, corners with two equivalent TeBa3Y2 trigonal bipyramids, edges with two equivalent TeBa3Y2In octahedra, edges with three equivalent TeBa4Y square pyramids, edges with three equivalent TeBa3Y2 trigonal bipyramids, and a faceface with one TeBa4In square pyramid. In the fourth Te2- site, Te2- is bonded to four Ba2+ and one In3+ atom to form distorted TeBa4In square pyramids that share corners with four equivalent TeBa3Y2In octahedra, corners with four equivalent TeBa4Y square pyramids, corners with four equivalent TeBa3Y2 trigonal bipyramids, edges with four TeBa4Y square pyramids, an edgeedge with one TeBa3Y2 trigonal bipyramid, and a faceface with one TeBa3Y2In octahedra. The corner-sharing octahedra tilt angles range from 42–62°. In the fifth Te2- site, Te2- is bonded in a 5-coordinate geometry to two Ba2+, one Y3+, and two equivalent In3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsHo2Ag3Te5 by Materials Project

CsHo2Ag3Te5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Cs–Te bond distances ranging from 3.86–3.98 Å. Ho3+ is bonded to six Te2- atoms to form HoTe6 octahedra that share a cornercorner with one HoTe6 octahedra, corners with four equivalent AgAgTe4 tetrahedra, edges with four equivalent HoTe6 octahedra, and edges with five AgTe4 tetrahedra. The corner-sharing octahedral tilt angles are 39°. There are a spread of Ho–Te bond distances ranging from 3.06–3.15 Å. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to four Te2- atoms to form AgTe4 tetrahedra that share corners with six AgTe4 tetrahedra and edges with four equivalent HoTe6 octahedra. There are two shorter (2.82 Å) and two longer (2.89 Å) Ag–Te bond lengths. In the second Ag1+ site, Ag1+ is bonded to one Ag1+ and four Te2- atoms to form distorted AgAgTe4 tetrahedra that share corners with four equivalent HoTe6 octahedra, corners with four AgTe4 tetrahedra, edges with three equivalent HoTe6 octahedra, and an edgeedge with one AgAgTe4 tetrahedra. The corner-sharing octahedra tilt angles range from 7–61°. The Ag–Ag bond length is 3.02 Å. There are two shorter (2.88 Å) and two longer (2.91 Å) Ag–Te bond lengths. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 6-coordinate geometry to two equivalent Cs1+, two equivalent Ho3+, and two equivalent Ag1+ atoms. In the second Te2- site, Te2- is bonded in a 7-coordinate geometry to two equivalent Cs1+, two equivalent Ho3+, and three Ag1+ atoms. In the third Te2- site, Te2- is bonded in a 6-coordinate geometry to one Cs1+, three equivalent Ho3+, and two equivalent Ag1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn5Cu3(Te2O5)8 by Materials Project

Mn5Cu3(Te2O5)8 crystallizes in the orthorhombic C222 space group. The structure is three-dimensional. there are three inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Mn–O bond distances ranging from 2.26–2.45 Å. In the second Mn2+ site, Mn2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Mn–O bond distances ranging from 2.27–2.41 Å. In the third Mn2+ site, Mn2+ is bonded in a distorted octahedral geometry to six O2- atoms. There are four shorter (2.13 Å) and two longer (2.46 Å) Mn–O bond lengths. There are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a distorted octahedral geometry to six O2- atoms. There are four shorter (2.01 Å) and two longer (2.56 Å) Cu–O bond lengths. In the second Cu2+ site, Cu2+ is bonded in a distorted octahedral geometry to six O2- atoms. There are four shorter (2.02 Å) and two longer (2.51 Å) Cu–O bond lengths. In the third Cu2+ site, Cu2+ is bonded in a distorted octahedral geometry to six O2- atoms. There are four shorter (2.01 Å) and two longer (2.56 Å) Cu–O bond lengths. There are four inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.92–2.25 Å. In the second Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.90–2.26 Å. In the third Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.92–2.27 Å. In the fourth Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.92–2.26 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Mn2+ and two Te4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Mn2+ and two Te4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Mn2+ and two Te4+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Mn2+ and two Te4+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Mn2+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mn2+, one Cu2+, and one Te4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mn2+, one Cu2+, and one Te4+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mn2+, one Cu2+, and one Te4+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu2+ and two equivalent Te4+ atoms. In the tenth O2- site, O2- is bonded in a trigonal planar geometry to one Mn2+ and two equivalent Te4+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu2+ and two equivalent Te4+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu2+ and two equivalent Te4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsInTe2 by Materials Project

CsInTe2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to six Te2- atoms. There are a spread of Cs–Te bond distances ranging from 4.00–4.07 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Cs–Te bond distances ranging from 3.89–4.59 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four Te2- atoms to form corner-sharing InTe4 tetrahedra. There are a spread of In–Te bond distances ranging from 2.82–2.85 Å. In the second In3+ site, In3+ is bonded to four Te2- atoms to form corner-sharing InTe4 tetrahedra. There are a spread of In–Te bond distances ranging from 2.82–2.85 Å. There are five inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 4-coordinate geometry to two Cs1+ and two In3+ atoms. In the second Te2- site, Te2- is bonded in a 4-coordinate geometry to four Cs1+ and two In3+ atoms. In the third Te2- site, Te2- is bonded in a 2-coordinate geometry to four Cs1+ and two In3+ atoms. In the fourth Te2- site, Te2- is bonded in a 2-coordinate geometry to four Cs1+ and two equivalent In3+ atoms. In the fifth Te2- site, Te2- is bonded in a 2-coordinate geometry to four Cs1+ and two equivalent In3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiIn2CuTe4 by Materials Project

LiCuIn2Te4 is Stannite-like structured and crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Li1+ is bonded to four equivalent Te2- atoms to form LiTe4 tetrahedra that share corners with four equivalent CuTe4 tetrahedra and corners with eight InTe4 tetrahedra. All Li–Te bond lengths are 2.74 Å. Cu1+ is bonded to four equivalent Te2- atoms to form CuTe4 tetrahedra that share corners with four equivalent LiTe4 tetrahedra and corners with eight InTe4 tetrahedra. All Cu–Te bond lengths are 2.61 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four equivalent Te2- atoms to form InTe4 tetrahedra that share corners with four equivalent LiTe4 tetrahedra, corners with four equivalent CuTe4 tetrahedra, and corners with four equivalent InTe4 tetrahedra. All In–Te bond lengths are 2.85 Å. In the second In3+ site, In3+ is bonded to four equivalent Te2- atoms to form InTe4 tetrahedra that share corners with four equivalent LiTe4 tetrahedra, corners with four equivalent CuTe4 tetrahedra, and corners with four equivalent InTe4 tetrahedra. All In–Te bond lengths are 2.85 Å. Te2- is bonded to one Li1+, one Cu1+, and two In3+ atoms to form corner-sharing TeLiIn2Cu tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi4(TeS)3 by Materials Project

Bi4(TeS)3 is MAX Phase-like structured and crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three Bi4(TeS)3 sheets oriented in the (0, 0, 1) direction. there are four inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to three equivalent Te2- and three equivalent S2- atoms to form a mixture of edge and corner-sharing BiTe3S3 octahedra. The corner-sharing octahedral tilt angles are 1°. All Bi–Te bond lengths are 3.04 Å. All Bi–S bond lengths are 3.04 Å. In the second Bi3+ site, Bi3+ is bonded to three equivalent Te2- and three equivalent S2- atoms to form BiTe3S3 octahedra that share corners with three equivalent BiS6 octahedra and edges with nine BiTe3S3 octahedra. The corner-sharing octahedral tilt angles are 0°. All Bi–Te bond lengths are 3.04 Å. All Bi–S bond lengths are 3.03 Å. In the third Bi3+ site, Bi3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing BiS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.79 Å) and three longer (3.02 Å) Bi–S bond lengths. In the fourth Bi3+ site, Bi3+ is bonded to three equivalent Te2- and three equivalent S2- atoms to form a mixture of edge and corner-sharing BiTe3S3 octahedra. The corner-sharing octahedral tilt angles are 1°. All Bi–Te bond lengths are 3.05 Å. All Bi–S bond lengths are 3.00 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent Bi3+ atoms. In the second Te2- site, Te2- is bonded in a 6-coordinate geometry to three equivalent Bi3+ and three equivalent S2- atoms. All Te–S bond lengths are 4.01 Å. In the third Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent Bi3+ atoms. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to six Bi3+ atoms to form edge-sharing SBi6 octahedra. In the second S2- site, S2- is bonded to six Bi3+ atoms to form edge-sharing SBi6 octahedra. In the third S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Bi3+ and three equivalent Te2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd4Te3Se by Materials Project

Cd4Te3Se is Enargite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are four inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to three equivalent Te2- and one Se2- atom to form corner-sharing CdTe3Se tetrahedra. All Cd–Te bond lengths are 2.85 Å. The Cd–Se bond length is 2.70 Å. In the second Cd2+ site, Cd2+ is bonded to one Te2- and three equivalent Se2- atoms to form corner-sharing CdTeSe3 tetrahedra. The Cd–Te bond length is 2.87 Å. All Cd–Se bond lengths are 2.77 Å. In the third Cd2+ site, Cd2+ is bonded to four Te2- atoms to form corner-sharing CdTe4 tetrahedra. There are three shorter (2.85 Å) and one longer (2.86 Å) Cd–Te bond lengths. In the fourth Cd2+ site, Cd2+ is bonded to four Te2- atoms to form corner-sharing CdTe4 tetrahedra. There are three shorter (2.85 Å) and one longer (2.86 Å) Cd–Te bond lengths. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to four Cd2+ atoms to form TeCd4 tetrahedra that share corners with three equivalent SeCd4 tetrahedra and corners with nine TeCd4 tetrahedra. In the second Te2- site, Te2- is bonded to four Cd2+ atoms to form corner-sharing TeCd4 tetrahedra. In the third Te2- site, Te2- is bonded to four Cd2+ atoms to form TeCd4 tetrahedra that share corners with three equivalent SeCd4 tetrahedra and corners with nine TeCd4 tetrahedra. Se2- is bonded to four Cd2+ atoms to form SeCd4 tetrahedra that share corners with six TeCd4 tetrahedra and corners with six equivalent SeCd4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsGd2Ag3Te5 by Materials Project

CsGd2Ag3Te5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Cs–Te bond distances ranging from 3.87–3.99 Å. Gd3+ is bonded to six Te2- atoms to form GdTe6 octahedra that share a cornercorner with one GdTe6 octahedra, corners with four equivalent AgAgTe4 tetrahedra, edges with four equivalent GdTe6 octahedra, and edges with five AgTe4 tetrahedra. The corner-sharing octahedral tilt angles are 37°. There are a spread of Gd–Te bond distances ranging from 3.11–3.19 Å. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to four Te2- atoms to form AgTe4 tetrahedra that share corners with six AgTe4 tetrahedra and edges with four equivalent GdTe6 octahedra. There are two shorter (2.83 Å) and two longer (2.91 Å) Ag–Te bond lengths. In the second Ag1+ site, Ag1+ is bonded to one Ag1+ and four Te2- atoms to form distorted AgAgTe4 tetrahedra that share corners with two equivalent TeCsGd3Ag2 octahedra, corners with four equivalent GdTe6 octahedra, corners with four AgTe4 tetrahedra, edges with three equivalent GdTe6 octahedra, and an edgeedge with one AgAgTe4 tetrahedra. The corner-sharing octahedra tilt angles range from 10–62°. The Ag–Ag bond length is 3.01 Å. There are a spread of Ag–Te bond distances ranging from 2.88–2.92 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 6-coordinate geometry to two equivalent Cs1+, two equivalent Gd3+, and two equivalent Ag1+ atoms. In the second Te2- site, Te2- is bonded in a 7-coordinate geometry to two equivalent Cs1+, two equivalent Gd3+, and three Ag1+ atoms. In the third Te2- site, Te2- is bonded to one Cs1+, three equivalent Gd3+, and two equivalent Ag1+ atoms to form distorted TeCsGd3Ag2 octahedra that share a cornercorner with one TeCsGd3Ag2 octahedra, corners with two equivalent AgAgTe4 tetrahedra, and edges with four equivalent TeCsGd3Ag2 octahedra. The corner-sharing octahedral tilt angles are 60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg6Te5O16 by Materials Project

Mg6Te5O16 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share a cornercorner with one MgO6 octahedra, corners with two equivalent MgO5 trigonal bipyramids, and edges with two equivalent MgO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Mg–O bond distances ranging from 2.08–2.22 Å. In the second Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 trigonal bipyramids that share corners with four MgO6 octahedra and an edgeedge with one MgO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 53–73°. There are a spread of Mg–O bond distances ranging from 2.05–2.12 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share a cornercorner with one MgO6 octahedra, corners with two equivalent MgO5 trigonal bipyramids, and edges with three MgO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Mg–O bond distances ranging from 2.04–2.21 Å. There are four inequivalent Te4+ sites. In the first 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 1.90–2.62 Å. In the second Te4+ site, Te4+ is bonded in a 4-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.89–1.92 Å. In the third Te4+ site, Te4+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are two shorter (1.93 Å) and two longer (2.08 Å) Te–O bond lengths. In the fourth Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There is one shorter (1.88 Å) and two longer (1.93 Å) Te–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mg2+ and one Te4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one Te4+ atom. In the third O2- site, O2- is bonded to three Mg2+ and one Te4+ atom to form a mixture of distorted edge and corner-sharing OMg3Te tetrahedra. In the fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two equivalent Mg2+ and one Te4+ atom. In the fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Mg2+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two equivalent Mg2+ and one Te4+ atom. In the seventh O2- site, O2- is bonded in a trigonal non-coplanar geometry to two equivalent Mg2+ and one Te4+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mg2+ and two Te4+ atoms. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mg2+ and one Te4+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one Te4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ge2Bi2Te5 by Materials Project

Ge2Bi2Te5 is MAX Phase-like structured and crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three Ge2Bi2Te5 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Ge2+ sites. In the first Ge2+ site, Ge2+ is bonded to six Te2- atoms to form a mixture of distorted edge and corner-sharing GeTe6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are three shorter (2.86 Å) and three longer (3.44 Å) Ge–Te bond lengths. In the second Ge2+ site, Ge2+ is bonded to six Te2- atoms to form GeTe6 octahedra that share corners with three equivalent GeTe6 octahedra, corners with three equivalent BiTe6 octahedra, edges with three equivalent BiTe6 octahedra, and edges with nine GeTe6 octahedra. The corner-sharing octahedra tilt angles range from 5–14°. There are three shorter (2.87 Å) and three longer (3.30 Å) Ge–Te bond lengths. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six Te2- atoms to form BiTe6 octahedra that share corners with three equivalent GeTe6 octahedra, corners with three equivalent BiTe6 octahedra, edges with three equivalent GeTe6 octahedra, and edges with nine BiTe6 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are three shorter (3.09 Å) and three longer (3.24 Å) Bi–Te bond lengths. In the second Bi3+ site, Bi3+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing BiTe6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are three shorter (3.06 Å) and three longer (3.29 Å) Bi–Te bond lengths. There are five inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to six Bi3+ atoms to form TeBi6 octahedra that share corners with three equivalent TeGe3Bi3 octahedra and edges with nine TeBi6 octahedra. The corner-sharing octahedral tilt angles are 3°. In the second Te2- site, Te2- is bonded to six Ge2+ atoms to form distorted TeGe6 octahedra that share corners with three equivalent TeGe3Bi3 octahedra and edges with nine TeGe6 octahedra. The corner-sharing octahedral tilt angles are 11°. In the third Te2- site, Te2- is bonded to three equivalent Ge2+ and three equivalent Bi3+ atoms to form a mixture of edge and corner-sharing TeGe3Bi3 octahedra. The corner-sharing octahedra tilt angles range from 3–11°. In the fourth Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent Bi3+ atoms. In the fifth Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent Ge2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrV2TeO8 by Materials Project

SrV2TeO8 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.57–3.16 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–3.04 Å. In the third Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.44–2.93 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–3.08 Å. There are eight inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.65–2.06 Å. In the second V5+ site, V5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.67–1.82 Å. In the third V5+ site, V5+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.68–1.83 Å. In the fourth V5+ site, V5+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.68–1.84 Å. In the fifth V5+ site, V5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.66–1.82 Å. In the sixth V5+ site, V5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.65–2.04 Å. In the seventh V5+ site, V5+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.68–1.85 Å. In the eighth V5+ site, V5+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.68–1.82 Å. There are four inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Te–O bond distances ranging from 1.89–2.99 Å. In the second Te4+ site, Te4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Te–O bond distances ranging from 1.86–2.61 Å. In the third Te4+ site, Te4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Te–O bond distances ranging from 1.89–3.00 Å. In the fourth Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.85–1.99 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V5+ and two Te4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two V5+ and one Te4+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, one V5+, and one Te4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Sr2+, one V5+, and one Te4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Sr2+ and one Te4+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, one V5+, and one Te4+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+ and one V5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two Sr2+ and one V5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+ and one V5+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, one V5+, and one Te4+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to two Sr2+, one V5+, and one Te4+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+ and two V5+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sr2+ and one V5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+ and one V5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and one Te4+ atom. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to one V5+ and one Te4+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to two V5+ and one Te4+ atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V5+ and one Te4+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, one V5+, and one Te4+ atom. In the twenty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V5+ and one Te4+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to two Sr2+ and one Te4+ atom. In the twenty-third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, one V5+, and one Te4+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+ and one V5+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+, one V5+, and one Te4+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Sr2+ and one V5+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+ and one V5+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and one Te4+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted single-bond geometry to two Sr2+ and one V5+ atom. In the thirtieth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sr2+ and one V5+ atom. In the thirty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sr2+ and two V5+ atoms. In the thirty-second O2- site, O2- is bonded in a distorted single-bond geometry to two Sr2+, one V5+, and one Te4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnCu2GeTe4 by Materials Project

Cu2ZnGeTe4 is Stannite-like structured and crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four equivalent Te2- atoms to form CuTe4 tetrahedra that share corners with four equivalent CuTe4 tetrahedra, corners with four equivalent ZnTe4 tetrahedra, and corners with four equivalent GeTe4 tetrahedra. All Cu–Te bond lengths are 2.62 Å. In the second Cu1+ site, Cu1+ is bonded to four equivalent Te2- atoms to form CuTe4 tetrahedra that share corners with four equivalent CuTe4 tetrahedra, corners with four equivalent ZnTe4 tetrahedra, and corners with four equivalent GeTe4 tetrahedra. All Cu–Te bond lengths are 2.60 Å. Zn2+ is bonded to four equivalent Te2- atoms to form ZnTe4 tetrahedra that share corners with four equivalent GeTe4 tetrahedra and corners with eight CuTe4 tetrahedra. All Zn–Te bond lengths are 2.67 Å. Ge4+ is bonded to four equivalent Te2- atoms to form GeTe4 tetrahedra that share corners with four equivalent ZnTe4 tetrahedra and corners with eight CuTe4 tetrahedra. All Ge–Te bond lengths are 2.70 Å. Te2- is bonded to two Cu1+, one Zn2+, and one Ge4+ atom to form corner-sharing TeZnCu2Ge tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu5Sn2Te7 by Materials Project

Cu5Sn2Te7 is Enargite-like structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are three inequivalent Cu+1.20+ sites. In the first Cu+1.20+ site, Cu+1.20+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with four equivalent SnTe4 tetrahedra and corners with eight CuTe4 tetrahedra. All Cu–Te bond lengths are 2.59 Å. In the second Cu+1.20+ site, Cu+1.20+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with five equivalent SnTe4 tetrahedra and corners with seven CuTe4 tetrahedra. There are two shorter (2.58 Å) and two longer (2.59 Å) Cu–Te bond lengths. In the third Cu+1.20+ site, Cu+1.20+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with four equivalent SnTe4 tetrahedra and corners with eight CuTe4 tetrahedra. There are two shorter (2.58 Å) and two longer (2.59 Å) Cu–Te bond lengths. Sn4+ is bonded to four Te2- atoms to form SnTe4 tetrahedra that share a cornercorner with one SnTe4 tetrahedra and corners with eleven CuTe4 tetrahedra. There are three shorter (2.83 Å) and one longer (2.90 Å) Sn–Te bond lengths. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to two equivalent Cu+1.20+ and two equivalent Sn4+ atoms to form corner-sharing TeCu2Sn2 tetrahedra. In the second Te2- site, Te2- is bonded to three Cu+1.20+ and one Sn4+ atom to form corner-sharing TeCu3Sn tetrahedra. In the third Te2- site, Te2- is bonded to three Cu+1.20+ and one Sn4+ atom to form corner-sharing TeCu3Sn tetrahedra. In the fourth Te2- site, Te2- is bonded to three Cu+1.20+ and one Sn4+ atom to form corner-sharing TeCu3Sn tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr7Te8 by Materials Project

Cr7Te8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Cr+2.29+ sites. In the first Cr+2.29+ site, Cr+2.29+ is bonded to six Te2- atoms to form a mixture of edge, face, and corner-sharing CrTe6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Cr–Te bond distances ranging from 2.77–2.89 Å. In the second Cr+2.29+ site, Cr+2.29+ is bonded to six Te2- atoms to form a mixture of edge, face, and corner-sharing CrTe6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of Cr–Te bond distances ranging from 2.79–2.88 Å. In the third Cr+2.29+ site, Cr+2.29+ is bonded to six Te2- atoms to form a mixture of edge, face, and corner-sharing CrTe6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Cr–Te bond distances ranging from 2.77–2.91 Å. In the fourth Cr+2.29+ site, Cr+2.29+ is bonded to six Te2- atoms to form a mixture of edge, face, and corner-sharing CrTe6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. All Cr–Te bond lengths are 2.85 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 6-coordinate geometry to six Cr+2.29+ atoms. In the second Te2- site, Te2- is bonded to five Cr+2.29+ atoms to form a mixture of distorted edge and corner-sharing TeCr5 trigonal bipyramids. In the third Te2- site, Te2- is bonded to five Cr+2.29+ atoms to form a mixture of distorted edge and corner-sharing TeCr5 square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TeO4 by Materials Project

TeO4 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one TeO4 sheet oriented in the (0, 0, 1) direction. Te is bonded to six O atoms to form corner-sharing TeO6 octahedra. The corner-sharing octahedral tilt angles are 46°. There is two shorter (1.95 Å) and four longer (1.96 Å) Te–O bond length. There are two inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Te atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent Te atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2InSbTe5 by Materials Project

Ba2InSbTe5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Ba–Te bond distances ranging from 3.50–3.93 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Ba–Te bond distances ranging from 3.53–3.97 Å. In3+ is bonded to four Te2- atoms to form InTe4 tetrahedra that share corners with two equivalent InTe4 tetrahedra and edges with two equivalent SbTe6 octahedra. There are a spread of In–Te bond distances ranging from 2.81–2.89 Å. Sb3+ is bonded to six Te2- atoms to form distorted SbTe6 octahedra that share edges with two equivalent SbTe6 octahedra and edges with two equivalent InTe4 tetrahedra. There are a spread of Sb–Te bond distances ranging from 2.88–3.57 Å. There are five inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 2-coordinate geometry to two Ba2+, two equivalent In3+, and one Sb3+ atom. In the second Te2- site, Te2- is bonded to four Ba2+ and one In3+ atom to form distorted TeBa4In square pyramids that share corners with four equivalent TeBa4Sb square pyramids and edges with four TeBa4In square pyramids. In the third Te2- site, Te2- is bonded in a 6-coordinate geometry to three equivalent Ba2+, one In3+, and two equivalent Sb3+ atoms. In the fourth Te2- site, Te2- is bonded to four Ba2+ and one Sb3+ atom to form TeBa4Sb square pyramids that share corners with four equivalent TeBa4In square pyramids and edges with four TeBa4Sb square pyramids. In the fifth Te2- site, Te2- is bonded in a 5-coordinate geometry to three equivalent Ba2+ and two equivalent Sb3+ atoms.

36 MATERIALS SCIENCE↗