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DOE OSTI2020

Materials Data on K2TeSO10 by Materials Project

K2TeSO10 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.80–3.20 Å. In the second K site, K is bonded to eight O atoms to form distorted KO8 hexagonal bipyramids that share corners with three TeO6 octahedra, a cornercorner with one SO4 tetrahedra, an edgeedge with one KO8 hexagonal bipyramid, an edgeedge with one TeO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–48°. There are a spread of K–O bond distances ranging from 2.73–3.13 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 four equivalent KO8 hexagonal bipyramids and edges with two equivalent KO8 hexagonal bipyramids. There is four shorter (1.93 Å) and two longer (1.94 Å) Te–O bond length. In the second Te site, Te is bonded to six O atoms to form TeO6 octahedra that share corners with two equivalent KO8 hexagonal bipyramids. There are a spread of Te–O bond distances ranging from 1.92–1.95 Å. S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one KO8 hexagonal bipyramid and an edgeedge with one KO8 hexagonal bipyramid. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two equivalent K and one Te atom. In the second O site, O is bonded in a bent 150 degrees geometry to one K and one Te atom. In the third O site, O is bonded in a 3-coordinate geometry to two K and one Te atom. In the fourth O site, O is bonded in a 3-coordinate geometry to two equivalent K and one Te atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one K 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 single-bond geometry to one K and one S atom. In the eighth O site, O is bonded in a distorted single-bond geometry to one K and one S atom. In the ninth O site, O is bonded in a distorted single-bond geometry to two K and one S atom. In the tenth O site, O is bonded in a distorted single-bond geometry to two K and one S atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KNa4Te2PdO22 by Materials Project

KNa4PdTe2O22 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. K is bonded in a 6-coordinate geometry to six O atoms. There are a spread of K–O bond distances ranging from 2.59–2.97 Å. There are four inequivalent Na sites. In the first Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.20–2.66 Å. In the second Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.36–2.57 Å. In the third Na site, Na is bonded in a 4-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.21–2.98 Å. In the fourth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.32–2.87 Å. Pd is bonded to six O atoms to form PdO6 octahedra that share an edgeedge with one PdO6 octahedra, edges with two equivalent TeO6 octahedra, and an edgeedge with one TeO6 trigonal bipyramid. There are a spread of Pd–O bond distances ranging from 1.99–2.07 Å. There are two inequivalent Te sites. In the first Te site, Te is bonded to six O atoms to form distorted TeO6 trigonal bipyramids that share an edgeedge with one PdO6 octahedra. There are a spread of Te–O bond distances ranging from 1.90–2.66 Å. In the second Te site, Te is bonded to six O atoms to form distorted TeO6 octahedra that share edges with two equivalent PdO6 octahedra. There are a spread of Te–O bond distances ranging from 1.85–2.21 Å. There are twenty-two inequivalent O sites. In the first O site, O is bonded in an L-shaped geometry to one Na and one Te atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Te and one O atom. The O–O bond length is 1.26 Å. In the third O site, O is bonded in a single-bond geometry to one Te atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to two Na and one Te atom. In the fifth O site, O is bonded to one K, one Na, one Pd, and one Te atom to form distorted OKNaTePd trigonal pyramids that share a cornercorner with one ONa2TePd trigonal pyramid, an edgeedge with one OKNa2Te tetrahedra, and edges with two ONa2TePd trigonal pyramids. In the sixth O site, O is bonded to two Na, one Pd, and one Te atom to form distorted ONa2TePd trigonal pyramids that share a cornercorner with one OKNaTePd trigonal pyramid, an edgeedge with one OKNa2Te tetrahedra, and edges with two OKNaTePd trigonal pyramids. In the seventh O site, O is bonded to one K, one Na, one Pd, and one Te atom to form distorted OKNaTePd trigonal pyramids that share a cornercorner with one OKNa2Te tetrahedra, an edgeedge with one OKNa2Te tetrahedra, and edges with two OKNaTePd trigonal pyramids. In the eighth O site, O is bonded in a 4-coordinate geometry to one Na, two equivalent Pd, and one Te atom. In the ninth O site, O is bonded in a water-like geometry to one Pd and one Te atom. In the tenth O site, O is bonded to one K, two Na, and one Te atom to form a mixture of distorted edge and corner-sharing OKNa2Te tetrahedra. In the eleventh O site, O is bonded in a linear geometry to one Na and one Te atom. In the twelfth O site, O is bonded in a bent 150 degrees geometry to one Na and one Te atom. In the thirteenth O site, O is bonded in a 2-coordinate geometry to two Na and one O atom. The O–O bond length is 1.24 Å. In the fourteenth O site, O is bonded in a distorted T-shaped geometry to two Na and one O atom. The O–O bond length is 1.25 Å. In the fifteenth O site, O is bonded in a bent 120 degrees geometry to one Na and one O atom. The O–O bond length is 1.25 Å. In the sixteenth O site, O is bonded in a 2-coordinate geometry to two Na and one O atom. The O–O bond length is 1.25 Å. In the seventeenth O site, O is bonded in a single-bond geometry to one O atom. In the eighteenth O site, O is bonded in a water-like geometry to one K and one Na atom. In the nineteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one O atom. In the twentieth O site, O is bonded in a distorted linear geometry to one K and one O atom. In the twenty-first O site, O is bonded in a bent 150 degrees geometry to one Na and one O atom. In the twenty-second O site, O is bonded in a distorted bent 150 degrees geometry to one K and one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaLaMgTeO6 by Materials Project

NaMgLaTeO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 11-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.44–2.85 Å. In the second Na1+ site, Na1+ is bonded in a 11-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.42–2.84 Å. There are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six TeO6 octahedra. The corner-sharing octahedra tilt angles range from 19–26°. There are a spread of Mg–O bond distances ranging from 2.08–2.12 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six TeO6 octahedra. The corner-sharing octahedra tilt angles range from 19–26°. There are a spread of Mg–O bond distances ranging from 2.07–2.12 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.84 Å. In the second La3+ site, La3+ is bonded in a 11-coordinate geometry to five O2- atoms. There are one shorter (2.40 Å) and four longer (2.52 Å) La–O bond lengths. There are two inequivalent Te6+ sites. In the first Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six MgO6 octahedra. The corner-sharing octahedra tilt angles range from 19–26°. There is five shorter (1.94 Å) and one longer (1.95 Å) Te–O bond length. In the second Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six MgO6 octahedra. The corner-sharing octahedra tilt angles range from 19–26°. There are a spread of Te–O bond distances ranging from 1.94–1.96 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Mg2+, one La3+, and one Te6+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Mg2+, one La3+, and one Te6+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, one Mg2+, two equivalent La3+, and one Te6+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+, one Mg2+, one La3+, and one Te6+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Mg2+, one La3+, and one Te6+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Mg2+, one La3+, and one Te6+ atom. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+, one Mg2+, one La3+, and one Te6+ atom. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, one Mg2+, and one Te6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsVTeO6 by Materials Project

CsVTeO6 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Cs1+ is bonded to six O2- atoms to form distorted CsO6 octahedra that share corners with six equivalent VO6 octahedra and corners with six equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 66–74°. There are a spread of Cs–O bond distances ranging from 3.07–3.26 Å. V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four equivalent TeO6 octahedra, and corners with six equivalent CsO6 octahedra. The corner-sharing octahedra tilt angles range from 32–74°. There is two shorter (1.85 Å) and four longer (1.92 Å) V–O bond length. Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with four equivalent VO6 octahedra, and corners with six equivalent CsO6 octahedra. The corner-sharing octahedra tilt angles range from 42–71°. There is four shorter (1.93 Å) and two longer (1.98 Å) Te–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Cs1+ and two equivalent Te6+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Cs1+ and two equivalent V5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one V5+, and one Te6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaV3TeO15 by Materials Project

LaV3TeO15 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. La is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.45–2.52 Å. There are three inequivalent V sites. In the first V site, V is bonded to four O atoms to form VO4 tetrahedra that share corners with two equivalent TeO6 octahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of V–O bond distances ranging from 1.66–1.83 Å. In the second V site, V is bonded to four O atoms to form VO4 tetrahedra that share corners with two equivalent TeO6 octahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of V–O bond distances ranging from 1.66–1.83 Å. In the third V site, V is bonded to four O atoms to form VO4 tetrahedra that share corners with two equivalent TeO6 octahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of V–O bond distances ranging from 1.66–1.83 Å. Te is bonded to six O atoms to form TeO6 octahedra that share corners with six VO4 tetrahedra. There are a spread of Te–O bond distances ranging from 1.93–1.95 Å. There are fifteen inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one La and one V atom. In the second O site, O is bonded in a distorted single-bond geometry to one La and one V atom. In the third O site, O is bonded in a distorted single-bond geometry to one La and one V atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one La and one V atom. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one La and one V atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one La and one V atom. In the seventh O site, O is bonded in a single-bond geometry to one La atom. In the eighth O site, O is bonded in a single-bond geometry to one La atom. In the ninth O site, O is bonded in a single-bond geometry to one La atom. In the tenth O site, O is bonded in a bent 150 degrees geometry to one V and one Te atom. In the eleventh O site, O is bonded in a bent 150 degrees geometry to one V and one Te atom. In the twelfth O site, O is bonded in a bent 150 degrees geometry to one V and one Te atom. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to one V and one Te atom. In the fourteenth O site, O is bonded in a bent 150 degrees geometry to one V and one Te atom. In the fifteenth O site, O is bonded in a bent 150 degrees geometry to one V and one Te atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CoTeO4 by Materials Project

CoTeO4 is Hydrophilite-derived structured and crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four equivalent CoO6 octahedra, corners with four equivalent TeO6 octahedra, and edges with two equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 47–57°. There are a spread of Co–O bond distances ranging from 2.07–2.12 Å. Te4+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with four equivalent CoO6 octahedra, corners with four equivalent TeO6 octahedra, and edges with two equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 47–53°. There are a spread of Te–O bond distances ranging from 1.90–2.01 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Co4+ and one Te4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Co4+ and two equivalent Te4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Co4+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Co4+ and two equivalent Te4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiTeH5O6 by Materials Project

LiH5TeO6 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six TeO6 octahedra. The corner-sharing octahedra tilt angles range from 42–50°. There are a spread of Li–O bond distances ranging from 2.11–2.32 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six TeO6 octahedra. The corner-sharing octahedra tilt angles range from 42–53°. There are a spread of Li–O bond distances ranging from 2.11–2.32 Å. There are ten inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.63 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.62 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.62 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.63 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the sixth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.68 Å) H–O bond length. In the seventh H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.66 Å) H–O bond length. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.75 Å) H–O bond length. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.75 Å) H–O bond length. There are two inequivalent Te6+ sites. In the first Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 42–50°. There are a spread of Te–O bond distances ranging from 1.88–2.00 Å. In the second Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 42–53°. There are a spread of Te–O bond distances ranging from 1.88–2.00 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, one H1+, and one Te6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, one H1+, and one Te6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, one H1+, and one Te6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, one H1+, and one Te6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, two H1+, and one Te6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, two H1+, and one Te6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, two H1+, and one Te6+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, two H1+, and one Te6+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, one H1+, and one Te6+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two H1+, and one Te6+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, one H1+, and one Te6+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two H1+, and one Te6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbNbTeO6 by Materials Project

RbNbTeO6 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Rb1+ is bonded to six O2- atoms to form RbO6 octahedra that share corners with six equivalent NbO6 octahedra and corners with six equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 67–71°. There are a spread of Rb–O bond distances ranging from 3.17–3.25 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four equivalent TeO6 octahedra, and corners with six equivalent RbO6 octahedra. The corner-sharing octahedra tilt angles range from 39–71°. There are two shorter (1.98 Å) and four longer (2.02 Å) Nb–O bond lengths. Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with four equivalent NbO6 octahedra, and corners with six equivalent RbO6 octahedra. The corner-sharing octahedra tilt angles range from 41–68°. There is four shorter (1.93 Å) and two longer (1.98 Å) Te–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+ and two equivalent Te6+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+ and two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Nb5+, and one Te6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaSrMgTeO6 by Materials Project

BaSrMgTeO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, faces with four equivalent MgO6 octahedra, and faces with four equivalent TeO6 octahedra. All Ba–O bond lengths are 2.88 Å. Sr2+ is bonded to twelve equivalent O2- atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent MgO6 octahedra, and faces with four equivalent TeO6 octahedra. All Sr–O bond lengths are 2.88 Å. Mg2+ is bonded to six equivalent O2- atoms to form MgO6 octahedra that share corners with six equivalent TeO6 octahedra, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Mg–O bond lengths are 2.11 Å. Te6+ is bonded to six equivalent O2- atoms to form TeO6 octahedra that share corners with six equivalent MgO6 octahedra, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Te–O bond lengths are 1.95 Å. O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent Sr2+, one Mg2+, and one Te6+ atom.

36 MATERIALS SCIENCE↗
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 Cs2Al(TeO4)3 by Materials Project

Cs2Al(TeO4)3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Cs is bonded to six O atoms to form distorted CsO6 octahedra that share corners with three equivalent AlO6 octahedra and corners with nine equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 66–72°. There are three shorter (3.09 Å) and three longer (3.12 Å) Cs–O bond lengths. Al is bonded to six equivalent O atoms to form AlO6 octahedra that share corners with six equivalent CsO6 octahedra and corners with six equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 42–66°. All Al–O bond lengths are 1.91 Å. Te is bonded to six O atoms to form TeO6 octahedra that share corners with two equivalent AlO6 octahedra, corners with four equivalent TeO6 octahedra, and corners with six equivalent CsO6 octahedra. The corner-sharing octahedra tilt angles range from 42–72°. There is two shorter (1.90 Å) and four longer (1.99 Å) Te–O bond length. There are two inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Cs, one Al, and one Te atom. In the second O site, O is bonded in a 2-coordinate geometry to one Cs and two equivalent Te atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ag3Te(PO7)2 by Materials Project

Ag3Te(PO7)2 crystallizes in the trigonal P312 space group. The structure is three-dimensional. there are two inequivalent Ag sites. In the first Ag site, Ag is bonded to six O atoms to form distorted AgO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with four PO4 tetrahedra, and edges with two equivalent AgO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Ag–O bond distances ranging from 2.16–2.42 Å. In the second Ag site, Ag is bonded to six O atoms to form distorted AgO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with four PO4 tetrahedra, and edges with two equivalent AgO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Ag–O bond distances ranging from 2.15–2.42 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with six AgO6 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There is three shorter (1.54 Å) and one longer (1.58 Å) P–O bond length. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with six AgO6 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There is three shorter (1.54 Å) and one longer (1.58 Å) P–O bond length. There are two inequivalent Te sites. In the first Te site, Te is bonded to six equivalent O atoms to form distorted TeO6 octahedra that share corners with six equivalent AgO6 octahedra. The corner-sharing octahedral tilt angles are 52°. All Te–O bond lengths are 1.95 Å. In the second Te site, Te is bonded to six equivalent O atoms to form distorted TeO6 octahedra that share corners with six equivalent AgO6 octahedra. The corner-sharing octahedral tilt angles are 52°. All Te–O bond lengths are 1.96 Å. There are six inequivalent O sites. In the first O site, O is bonded in a distorted rectangular see-saw-like geometry to three equivalent Ag and one P atom. In the second O site, O is bonded in a distorted rectangular see-saw-like geometry to three equivalent Ag and one P atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Ag and one Te atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Ag and one Te atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Ag and one P atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Ag and one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3Fe2TeO9 by Materials Project

Sr3Fe2TeO9 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with three equivalent TeO6 octahedra, and faces with five equivalent FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.77–2.88 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, faces with two equivalent TeO6 octahedra, and faces with six equivalent FeO6 octahedra. There are six shorter (2.82 Å) and six longer (2.84 Å) Sr–O bond lengths. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three equivalent FeO6 octahedra, corners with three equivalent TeO6 octahedra, and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are three shorter (1.94 Å) and three longer (2.12 Å) Fe–O bond lengths. Te6+ is bonded to six equivalent O2- atoms to form TeO6 octahedra that share corners with six equivalent FeO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 3°. All Te–O bond lengths are 1.94 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two equivalent Fe3+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four Sr2+, one Fe3+, and one Te6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgTe(PbO3)2 by Materials Project

Pb2MgTeO6 is (Cubic) Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent TeO6 octahedra and faces with eight PbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Mg–O bond distances ranging from 2.07–2.13 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to twelve O2- atoms to form PbO12 cuboctahedra that share corners with twelve equivalent PbO12 cuboctahedra, faces with six equivalent PbO12 cuboctahedra, faces with four equivalent MgO6 octahedra, and faces with four equivalent TeO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.70–3.03 Å. In the second Pb2+ site, Pb2+ is bonded to twelve O2- atoms to form PbO12 cuboctahedra that share corners with twelve equivalent PbO12 cuboctahedra, faces with six equivalent PbO12 cuboctahedra, faces with four equivalent MgO6 octahedra, and faces with four equivalent TeO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.70–3.01 Å. Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six equivalent MgO6 octahedra and faces with eight PbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–6°. There is three shorter (1.94 Å) and three longer (1.95 Å) Te–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Mg2+, four Pb2+, and one Te6+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one Mg2+, four Pb2+, and one Te6+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one Mg2+, four Pb2+, and one Te6+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one Mg2+, four Pb2+, and one Te6+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Mg2+, four Pb2+, and one Te6+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one Mg2+, four Pb2+, and one Te6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NiTeO4 by Materials Project

NiTeO4 is Hydrophilite-derived structured and crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Ni4+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four equivalent NiO6 octahedra, corners with four equivalent TeO6 octahedra, and edges with two equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 47–56°. There are a spread of Ni–O bond distances ranging from 2.05–2.13 Å. Te4+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with four equivalent NiO6 octahedra, corners with four equivalent TeO6 octahedra, and edges with two equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. There are a spread of Te–O bond distances ranging from 1.88–2.01 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ni4+ and one Te4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ni4+ and two equivalent Te4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ni4+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ni4+ and two equivalent Te4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2CuTeO6 by Materials Project

Ba2CuTeO6 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent CuO6 octahedra, and faces with four equivalent TeO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.84–3.04 Å. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six equivalent TeO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are four shorter (2.00 Å) and two longer (2.52 Å) Cu–O bond lengths. Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six equivalent CuO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There is two shorter (1.94 Å) and four longer (1.99 Å) Te–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Cu2+, and one Te6+ atom. In the second O2- site, O2- is bonded to four equivalent Ba2+, one Cu2+, and one Te6+ atom to form a mixture of distorted edge and corner-sharing OBa4CuTe octahedra. The corner-sharing octahedra tilt angles range from 0–12°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2GeTeO6 by Materials Project

Na2GeTeO6 is Ilmenite-derived structured and crystallizes in the trigonal P-31c space group. The structure is three-dimensional. Na1+ is bonded to six equivalent O2- atoms to form distorted NaO6 octahedra that share corners with three equivalent GeO6 octahedra, corners with six equivalent TeO6 octahedra, edges with three equivalent NaO6 octahedra, and a faceface with one GeO6 octahedra. The corner-sharing octahedra tilt angles range from 36–58°. There are three shorter (2.31 Å) and three longer (2.58 Å) Na–O bond lengths. Ge4+ is bonded to six equivalent O2- atoms to form GeO6 octahedra that share corners with six equivalent NaO6 octahedra, edges with three equivalent TeO6 octahedra, and faces with two equivalent NaO6 octahedra. The corner-sharing octahedral tilt angles are 56°. All Ge–O bond lengths are 1.93 Å. Te6+ is bonded to six equivalent O2- atoms to form TeO6 octahedra that share corners with twelve equivalent NaO6 octahedra and edges with three equivalent GeO6 octahedra. The corner-sharing octahedra tilt angles range from 36–58°. All Te–O bond lengths are 1.97 Å. O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Ge4+, and one Te6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrGeTeO6 by Materials Project

SrGeTeO6 is beta Vanadium nitride-derived structured and crystallizes in the trigonal P312 space group. The structure is three-dimensional. Sr2+ is bonded to six equivalent O2- atoms to form SrO6 octahedra that share corners with six equivalent GeO6 octahedra and corners with six equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. All Sr–O bond lengths are 2.56 Å. Ge4+ is bonded to six equivalent O2- atoms to form GeO6 octahedra that share corners with six equivalent SrO6 octahedra and edges with three equivalent TeO6 octahedra. The corner-sharing octahedral tilt angles are 52°. All Ge–O bond lengths are 1.93 Å. Te6+ is bonded to six equivalent O2- atoms to form TeO6 octahedra that share corners with six equivalent SrO6 octahedra and edges with three equivalent GeO6 octahedra. The corner-sharing octahedral tilt angles are 53°. All Te–O bond lengths are 1.96 Å. O2- is bonded in a distorted trigonal planar geometry to one Sr2+, one Ge4+, and one Te6+ atom.

36 MATERIALS SCIENCE↗