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DOE OSTI2020

Materials Data on Yb2Te5O13 by Materials Project

Yb2Te5O13 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Yb2Te5O13 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Yb–O bond distances ranging from 2.27–2.85 Å. In the second Yb3+ site, Yb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Yb–O bond distances ranging from 2.30–2.70 Å. There are five inequivalent Te4+ sites. In the first 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 1.87–2.02 Å. In the second Te4+ site, Te4+ is bonded in a distorted tetrahedral geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.85–2.11 Å. In the third Te4+ site, Te4+ is bonded in a 5-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.85–2.62 Å. In the fourth Te4+ site, Te4+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.85–2.18 Å. In the fifth 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 1.87–2.96 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Yb3+ and one Te4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Yb3+ and one Te4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Yb3+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Yb3+ and two Te4+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Yb3+ and two equivalent Te4+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two Te4+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Yb3+ and two Te4+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Yb3+ and two Te4+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Yb3+ and two Te4+ atoms. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to two Te4+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Te4+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Yb3+ and one Te4+ atom. In the thirteenth O2- site, O2- is bonded in a linear geometry to one Yb3+ and one Te4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd4CuTe5(ClO5)3 by Materials Project

Nd4CuTe5(O5Cl)3 is Zircon-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are five inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.44–2.61 Å. In the second Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.36–2.83 Å. In the third Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to seven O2- and one Cl1- atom. There are a spread of Nd–O bond distances ranging from 2.40–2.60 Å. The Nd–Cl bond length is 2.99 Å. In the fourth Nd3+ site, Nd3+ is bonded in a distorted hexagonal bipyramidal geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.42–2.68 Å. In the fifth Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.42–2.56 Å. Cu1+ is bonded to four Cl1- atoms to form corner-sharing CuCl4 tetrahedra. There are a spread of Cu–Cl bond distances ranging from 2.29–2.54 Å. There are five inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.92–2.68 Å. In the second Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There is two shorter (1.91 Å) and one longer (1.93 Å) Te–O bond length. In the third Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There is two shorter (1.91 Å) and one longer (1.92 Å) Te–O bond length. In the fourth Te4+ site, Te4+ is bonded in a 5-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.91–1.96 Å. In the fifth Te4+ site, Te4+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.91–2.63 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Nd3+ and one Te4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Nd3+ and one Te4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Nd3+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Nd3+ and one Te4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Nd3+ and one Te4+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Nd3+ and one Te4+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Nd3+ and one Te4+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one Te4+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Nd3+ and one Te4+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Nd3+ and one Te4+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Nd3+ and one Te4+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Nd3+ and two Te4+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Nd3+ and one Te4+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+ and two Te4+ atoms. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Nd3+ and one Cu1+ atom. In the second Cl1- site, Cl1- is bonded in a distorted water-like geometry to two equivalent Cu1+ atoms. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Cu1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc2Te3 by Materials Project

Sc2Te3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing ScTe6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are four shorter (2.92 Å) and two longer (2.94 Å) Sc–Te bond lengths. In the second Sc3+ site, Sc3+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing ScTe6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Sc–Te bond distances ranging from 2.92–2.95 Å. In the third Sc3+ site, Sc3+ is bonded to six Te2- atoms to form a mixture of face, edge, and corner-sharing ScTe6 octahedra. The corner-sharing octahedra tilt angles range from 1–49°. There are a spread of Sc–Te bond distances ranging from 2.89–2.94 Å. In the fourth Sc3+ site, Sc3+ is bonded to six Te2- atoms to form a mixture of face, edge, and corner-sharing ScTe6 octahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are a spread of Sc–Te bond distances ranging from 2.91–2.97 Å. In the fifth Sc3+ site, Sc3+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing ScTe6 octahedra. The corner-sharing octahedra tilt angles range from 47–48°. There are a spread of Sc–Te bond distances ranging from 2.92–2.94 Å. There are six inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a rectangular see-saw-like geometry to four Sc3+ atoms. In the second Te2- site, Te2- is bonded in a rectangular see-saw-like geometry to four Sc3+ atoms. In the third Te2- site, Te2- is bonded in a rectangular see-saw-like geometry to four Sc3+ atoms. In the fourth Te2- site, Te2- is bonded in a rectangular see-saw-like geometry to four Sc3+ atoms. In the fifth Te2- site, Te2- is bonded in a rectangular see-saw-like geometry to four Sc3+ atoms. In the sixth Te2- site, Te2- is bonded in a rectangular see-saw-like geometry to four Sc3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na4TeMo6H40(NO20)2 by Materials Project

Na4Mo6H34Te(NO19)2(H2)2H2O2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of four hydrogen molecules, two water molecules, and one Na4Mo6H34Te(NO19)2 framework. In the Na4Mo6H34Te(NO19)2 framework, there are two inequivalent Na sites. In the first Na site, Na is bonded in a 5-coordinate geometry to one H and four O atoms. The Na–H bond length is 2.33 Å. There are a spread of Na–O bond distances ranging from 2.22–2.74 Å. In the second Na site, Na is bonded in a 6-coordinate geometry to one H and five O atoms. The Na–H bond length is 2.26 Å. There are a spread of Na–O bond distances ranging from 2.17–2.58 Å. There are three inequivalent Mo sites. In the first Mo site, Mo is bonded in a tetrahedral geometry to one N and three O atoms. The Mo–N bond length is 1.79 Å. There are a spread of Mo–O bond distances ranging from 1.74–1.94 Å. In the second Mo site, Mo is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Mo–O bond distances ranging from 1.71–2.24 Å. In the third Mo site, Mo is bonded in a 6-coordinate geometry to one H and five O atoms. The Mo–H bond length is 1.68 Å. There are a spread of Mo–O bond distances ranging from 1.74–2.33 Å. N is bonded in a distorted bent 120 degrees geometry to one Mo and one H atom. The N–H bond length is 1.03 Å. There are seventeen inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one Na and one O atom. The H–O bond length is 1.00 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the third H site, H is bonded in a single-bond geometry to one Mo atom. In the fourth H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.67 Å) H–O bond length. In the fifth H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.74 Å) H–O bond length. In the sixth H site, H is bonded in a single-bond geometry to one N atom. In the seventh H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.04 Å) and one longer (1.56 Å) H–O bond length. In the eighth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the ninth H site, H is bonded in a distorted bent 150 degrees geometry to two O atoms. There is one shorter (1.04 Å) and one longer (1.59 Å) H–O bond length. In the tenth H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.06 Å) and one longer (1.48 Å) H–O bond length. In the eleventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the twelfth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the thirteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the fourteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the fifteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the sixteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the seventeenth H site, H is bonded in a single-bond geometry to one Na and one O atom. The H–O bond length is 0.99 Å. Te is bonded in an octahedral geometry to six O atoms. There are a spread of Te–O bond distances ranging from 2.10–2.37 Å. There are nineteen inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to two Mo atoms. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Mo and one H atom. In the third O site, O is bonded in a distorted water-like geometry to one Mo and one H atom. In the fourth O site, O is bonded in a single-bond geometry to one Mo atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one Mo, one H, and one Te atom. In the sixth O site, O is bonded in a distorted water-like geometry to two H and one Te atom. In the seventh O site, O is bonded in a 3-coordinate geometry to one Mo, one H, and one Te atom. In the eighth O site, O is bonded in a distorted single-bond geometry to two Mo and one H atom. In the ninth O site, O is bonded in a distorted single-bond geometry to one Mo atom. In the tenth O site, O is bonded in a distorted linear geometry to one Na and one Mo atom. In the eleventh O site, O is bonded in a bent 150 degrees geometry to one Mo and one H atom. In the twelfth O site, O is bonded in a single-bond geometry to one Na, one Mo, and one H atom. In the thirteenth O site, O is bonded in a distorted single-bond geometry to two equivalent Na and one H atom. In the fourteenth O site, O is bonded in a 1-coordinate geometry to one Na and two H atoms. In the fifteenth O site, O is bonded in a water-like geometry to one Na and two H atoms. In the sixteenth O site, O is bonded in a distorted single-bond geometry to one Na, one H, and one O atom. The O–O bond length is 1.43 Å. In the seventeenth O site, O is bonded in a distorted water-like geometry to one Na and two H atoms. In the eighteenth O site, O is bonded in a 2-coordinate geometry to two H and one O atom. In the nineteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Na and one H atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti5Te4 by Materials Project

Ti5Te4 is Titanium telluride structured and crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded to eight equivalent Ti and four equivalent Te atoms to form distorted TiTi8Te4 cuboctahedra that share corners with four equivalent TiTi2Te5 square pyramids, edges with eight equivalent TiTi2Te5 square pyramids, and faces with two equivalent TiTi8Te4 cuboctahedra. All Ti–Ti bond lengths are 2.95 Å. All Ti–Te bond lengths are 2.92 Å. In the second Ti site, Ti is bonded to two equivalent Ti and five equivalent Te atoms to form distorted TiTi2Te5 square pyramids that share a cornercorner with one TiTi8Te4 cuboctahedra, corners with six equivalent TiTi2Te5 square pyramids, edges with two equivalent TiTi8Te4 cuboctahedra, edges with seven equivalent TiTi2Te5 square pyramids, and faces with four equivalent TiTi2Te5 square pyramids. There are four shorter (2.79 Å) and one longer (2.80 Å) Ti–Te bond lengths. Te is bonded in a 6-coordinate geometry to six Ti atoms.

36 MATERIALS SCIENCE↗
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↗