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At least 1,387 records · Page 77
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DOE OSTI2020

Materials Data on Er6Te2Ru by Materials Project

Er6RuTe2 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded in a 5-coordinate geometry to one Ru and four equivalent Te atoms. The Er–Ru bond length is 3.24 Å. All Er–Te bond lengths are 3.24 Å. In the second Er site, Er is bonded in a 4-coordinate geometry to two equivalent Ru and two equivalent Te atoms. Both Er–Ru bond lengths are 2.81 Å. Both Er–Te bond lengths are 3.22 Å. Ru is bonded in a 9-coordinate geometry to nine Er atoms. Te is bonded in a 9-coordinate geometry to nine Er atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Ti(TeO4)3 by Materials Project

Li2Ti(TeO4)3 crystallizes in the monoclinic P2 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.62 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.65 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six TeO6 octahedra, an edgeedge with one TeO6 octahedra, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–55°. There are a spread of Li–O bond distances ranging from 2.00–2.33 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two TeO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with two TeO6 octahedra. The corner-sharing octahedra tilt angles range from 41–43°. There are a spread of Ti–O bond distances ranging from 1.94–2.03 Å. There are five inequivalent Te6+ sites. In the first Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two TeO6 octahedra, and edges with two TeO6 octahedra. The corner-sharing octahedra tilt angles range from 44–54°. There are a spread of Te–O bond distances ranging from 1.94–2.04 Å. In the second Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent TeO6 octahedra and edges with two equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Te–O bond distances ranging from 1.91–2.02 Å. In the third Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent TiO6 octahedra, and edges with two equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 43–55°. There are a spread of Te–O bond distances ranging from 1.92–2.04 Å. In the fourth Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent TiO6 octahedra, and edges with two equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 41–47°. There are a spread of Te–O bond distances ranging from 1.90–2.00 Å. In the fifth Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent TeO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Te–O bond distances ranging from 1.91–1.99 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two Te6+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti4+, and one Te6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two Te6+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ti4+, and one Te6+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and two Te6+ atoms. In the sixth O2- site, O2- is bonded in a water-like geometry to one Ti4+ and one Te6+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Ti4+, and one Te6+ atom. In the eighth O2- site, O2- is bonded in a water-like geometry to two Te6+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Ti4+, and one Te6+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Te6+ atoms. In the eleventh O2- site, O2- is bonded to two Li1+, one Ti4+, and one Te6+ atom to form distorted edge-sharing OLi2TiTe trigonal pyramids. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two Te6+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiTePd2 by Materials Project

LiPd2Te is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded in a body-centered cubic geometry to eight equivalent Pd and six equivalent Te atoms. All Li–Pd bond lengths are 2.80 Å. All Li–Te bond lengths are 3.23 Å. Pd is bonded in a distorted body-centered cubic geometry to four equivalent Li and four equivalent Te atoms. All Pd–Te bond lengths are 2.80 Å. Te is bonded in a 8-coordinate geometry to six equivalent Li and eight equivalent Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr6FeTe2 by Materials Project

Zr6FeTe2 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 4-coordinate geometry to two equivalent Fe and two equivalent Te atoms. Both Zr–Fe bond lengths are 2.61 Å. Both Zr–Te bond lengths are 3.05 Å. In the second Zr site, Zr is bonded in a 5-coordinate geometry to one Fe and four equivalent Te atoms. The Zr–Fe bond length is 3.16 Å. All Zr–Te bond lengths are 2.99 Å. Fe is bonded in a 6-coordinate geometry to nine Zr atoms. Te is bonded in a 9-coordinate geometry to nine Zr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrFeTe by Materials Project

ZrFeTe is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Zr is bonded in a 4-coordinate geometry to four equivalent Fe and six equivalent Te atoms. All Zr–Fe bond lengths are 2.65 Å. All Zr–Te bond lengths are 3.06 Å. Fe is bonded in a body-centered cubic geometry to four equivalent Zr and four equivalent Te atoms. All Fe–Te bond lengths are 2.65 Å. Te is bonded in a 10-coordinate geometry to six equivalent Zr and four equivalent Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on VFeTe by Materials Project

VFeTe is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. V is bonded in a 10-coordinate geometry to four equivalent Fe and six equivalent Te atoms. All V–Fe bond lengths are 2.53 Å. All V–Te bond lengths are 2.92 Å. Fe is bonded in a body-centered cubic geometry to four equivalent V and four equivalent Te atoms. All Fe–Te bond lengths are 2.53 Å. Te is bonded in a 4-coordinate geometry to six equivalent V and four equivalent Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrTePd by Materials Project

SrPdTe is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Sr is bonded to four equivalent Pd and six equivalent Te atoms to form a mixture of distorted corner and face-sharing SrTe6Pd4 tetrahedra. All Sr–Pd bond lengths are 3.00 Å. All Sr–Te bond lengths are 3.46 Å. Pd is bonded in a body-centered cubic geometry to four equivalent Sr and four equivalent Te atoms. All Pd–Te bond lengths are 3.00 Å. Te is bonded in a distorted q6 geometry to six equivalent Sr and four equivalent Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaNiTe by Materials Project

CaNiTe is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ca is bonded to six equivalent Ni and four equivalent Te atoms to form a mixture of distorted face and corner-sharing CaNi6Te4 tetrahedra. All Ca–Ni bond lengths are 3.35 Å. All Ca–Te bond lengths are 2.90 Å. Ni is bonded in a 10-coordinate geometry to six equivalent Ca and four equivalent Te atoms. All Ni–Te bond lengths are 2.90 Å. Te is bonded in a body-centered cubic geometry to four equivalent Ca and four equivalent Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiFeTe by Materials Project

TiFeTe is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ti is bonded in a 10-coordinate geometry to four equivalent Fe and six equivalent Te atoms. All Ti–Fe bond lengths are 2.55 Å. All Ti–Te bond lengths are 2.94 Å. Fe is bonded in a body-centered cubic geometry to four equivalent Ti and four equivalent Te atoms. All Fe–Te bond lengths are 2.55 Å. Te is bonded in a 10-coordinate geometry to six equivalent Ti and four equivalent Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ScCoTe by Materials Project

ScCoTe is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Sc is bonded in a 4-coordinate geometry to four equivalent Co and six equivalent Te atoms. All Sc–Co bond lengths are 2.63 Å. All Sc–Te bond lengths are 3.04 Å. Co is bonded in a body-centered cubic geometry to four equivalent Sc and four equivalent Te atoms. All Co–Te bond lengths are 2.63 Å. Te is bonded in a 10-coordinate geometry to six equivalent Sc and four equivalent Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaCoTe by Materials Project

LaCoTe is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. La is bonded in a 4-coordinate geometry to four equivalent Co and six equivalent Te atoms. All La–Co bond lengths are 2.85 Å. All La–Te bond lengths are 3.29 Å. Co is bonded in a body-centered cubic geometry to four equivalent La and four equivalent Te atoms. All Co–Te bond lengths are 2.85 Å. Te is bonded in a 10-coordinate geometry to six equivalent La and four equivalent Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho6CoTe2 by Materials Project

Ho6CoTe2 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded in a 4-coordinate geometry to two equivalent Co and two equivalent Te atoms. Both Ho–Co bond lengths are 2.79 Å. Both Ho–Te bond lengths are 3.27 Å. In the second Ho site, Ho is bonded in a 5-coordinate geometry to one Co and four equivalent Te atoms. The Ho–Co bond length is 3.34 Å. All Ho–Te bond lengths are 3.23 Å. Co is bonded in a 9-coordinate geometry to nine Ho atoms. Te is bonded in a 9-coordinate geometry to nine Ho atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na(TeMo)3 by Materials Project

Na(MoTe)3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Na is bonded in a 9-coordinate geometry to nine equivalent Te atoms. There are six shorter (3.40 Å) and three longer (3.69 Å) Na–Te bond lengths. Mo is bonded in a 10-coordinate geometry to six equivalent Mo and four equivalent Te atoms. There are two shorter (2.67 Å) and four longer (2.78 Å) Mo–Mo bond lengths. There are a spread of Mo–Te bond distances ranging from 2.82–2.89 Å. Te is bonded in a 7-coordinate geometry to three equivalent Na and four equivalent Mo atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Te6RhCl3 by Materials Project

RhTe6Cl3 crystallizes in the trigonal R-3c space group. The structure is zero-dimensional and consists of six RhTe6Cl3 clusters. Rh3+ is bonded in an octahedral geometry to six equivalent Te atoms. All Rh–Te bond lengths are 2.70 Å. Te is bonded in a 2-coordinate geometry to one Rh3+ and one Cl1- atom. The Te–Cl bond length is 2.81 Å. Cl1- is bonded in an L-shaped geometry to two equivalent Te atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TePd3 by Materials Project

Pd3Te is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Pd sites. In the first Pd site, Pd is bonded to eight Pd and four equivalent Te atoms to form PdTe4Pd8 cuboctahedra that share corners with twelve equivalent PdTe4Pd8 cuboctahedra, edges with eight equivalent TePd12 cuboctahedra, edges with sixteen PdTe4Pd8 cuboctahedra, faces with four equivalent TePd12 cuboctahedra, and faces with fourteen PdTe4Pd8 cuboctahedra. There are four shorter (2.86 Å) and four longer (2.98 Å) Pd–Pd bond lengths. All Pd–Te bond lengths are 2.86 Å. In the second Pd site, Pd is bonded to eight equivalent Pd and four equivalent Te atoms to form PdTe4Pd8 cuboctahedra that share corners with four equivalent PdTe4Pd8 cuboctahedra, corners with eight equivalent TePd12 cuboctahedra, edges with twenty-four PdTe4Pd8 cuboctahedra, faces with six equivalent TePd12 cuboctahedra, and faces with twelve PdTe4Pd8 cuboctahedra. All Pd–Te bond lengths are 2.98 Å. Te is bonded to twelve Pd atoms to form TePd12 cuboctahedra that share corners with four equivalent TePd12 cuboctahedra, corners with eight equivalent PdTe4Pd8 cuboctahedra, edges with eight equivalent TePd12 cuboctahedra, edges with sixteen equivalent PdTe4Pd8 cuboctahedra, faces with four equivalent TePd12 cuboctahedra, and faces with fourteen PdTe4Pd8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V5Te4 by Materials Project

V5Te4 is Titanium telluride structured and crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are two inequivalent V sites. In the first V site, V is bonded to eight equivalent V and four equivalent Te atoms to form face-sharing VV8Te4 cuboctahedra. All V–V bond lengths are 2.67 Å. All V–Te bond lengths are 2.77 Å. In the second V site, V is bonded in a 5-coordinate geometry to four V and five equivalent Te atoms. Both V–V bond lengths are 2.52 Å. There are a spread of V–Te bond distances ranging from 2.78–2.89 Å. Te is bonded in a 6-coordinate geometry to six V atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TlCdTe2 by Materials Project

CdTlTe2 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Cd2+ is bonded to six equivalent Te+1.50- atoms to form CdTe6 octahedra that share corners with twelve equivalent TlTe6 octahedra, edges with six equivalent CdTe6 octahedra, and faces with two equivalent TlTe6 octahedra. The corner-sharing octahedral tilt angles are 48°. All Cd–Te bond lengths are 3.05 Å. Tl1+ is bonded to six equivalent Te+1.50- atoms to form TlTe6 octahedra that share corners with twelve equivalent CdTe6 octahedra, edges with six equivalent TlTe6 octahedra, and faces with two equivalent CdTe6 octahedra. The corner-sharing octahedral tilt angles are 48°. All Tl–Te bond lengths are 3.29 Å. Te+1.50- is bonded in a 6-coordinate geometry to three equivalent Cd2+ and three equivalent Tl1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TeIrO6 by Materials Project

IrTeO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ir is bonded to six O atoms to form IrO6 octahedra that share corners with six equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 42–44°. There is four shorter (1.93 Å) and two longer (1.94 Å) Ir–O bond length. Te is bonded to six O atoms to form TeO6 octahedra that share corners with six equivalent IrO6 octahedra. The corner-sharing octahedra tilt angles range from 42–44°. All Te–O bond lengths are 1.98 Å. There are three inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Ir and one Te atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Ir and one Te atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Ir and one Te atom.

36 MATERIALS SCIENCE↗