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DOE OSTI2020

Materials Data on Ba2LiTeO6 by Materials Project

LiBa2TeO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded to six equivalent O atoms to form LiO6 octahedra that share corners with six equivalent TeO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Li–O bond lengths are 2.22 Å. Ba is bonded to twelve equivalent O atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent LiO6 octahedra, and faces with four equivalent TeO6 octahedra. All Ba–O bond lengths are 2.95 Å. Te is bonded to six equivalent O atoms to form TeO6 octahedra that share corners with six equivalent LiO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Te–O bond lengths are 1.95 Å. O is bonded in a distorted linear geometry to one Li, four equivalent Ba, and one Te atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La4Cu3TeO12 by Materials Project

La4Cu3TeO12 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Im-3m space group. The structure is three-dimensional. La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with twelve equivalent LaO12 cuboctahedra, faces with six equivalent LaO12 cuboctahedra, faces with two equivalent TeO6 octahedra, and faces with six equivalent CuO6 octahedra. All La–O bond lengths are 2.81 Å. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with four equivalent CuO6 octahedra, and faces with eight equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.99 Å) and two longer (2.05 Å) Cu–O bond lengths. Te6+ is bonded to six equivalent O2- atoms to form TeO6 octahedra that share corners with six equivalent CuO6 octahedra and faces with eight equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Te–O bond lengths are 1.92 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent La3+ and two equivalent Cu2+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent La3+, one Cu2+, and one Te6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2TeH6SO10 by Materials Project

Na2H6TeSO10 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two equivalent SO4 tetrahedra, edges with two equivalent TeO6 octahedra, and an edgeedge with one NaO6 pentagonal pyramid. There are a spread of Na–O bond distances ranging from 2.35–2.56 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 pentagonal pyramids that share corners with two equivalent TeO6 octahedra, corners with two equivalent SO4 tetrahedra, an edgeedge with one NaO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–42°. There are a spread of Na–O bond distances ranging from 2.36–2.70 Å. There are six 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 1.00 Å. In the second 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 third 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 fourth H1+ site, H1+ is bonded in a distorted linear 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 distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.66 Å) H–O bond length. In the sixth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.68 Å) H–O bond length. Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent NaO6 pentagonal pyramids and edges with two equivalent NaO6 octahedra. There are a spread of Te–O bond distances ranging from 1.93–1.97 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent NaO6 octahedra, corners with two equivalent NaO6 pentagonal pyramids, and an edgeedge with one NaO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 52–65°. There are a spread of S–O bond distances ranging from 1.48–1.52 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one H1+, and one Te6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one H1+, and one Te6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one H1+, and one Te6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one H1+, and one Te6+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one H1+, and one Te6+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one H1+, and one Te6+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one H1+, and one S6+ atom. In the tenth O2- site, O2- is bonded in a distorted tetrahedral geometry to one Na1+, two H1+, and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3Te(PO7)2 by Materials Project

K3Te(PO7)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent K sites. In the first K site, K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.77–3.18 Å. In the second K site, K is bonded to seven O atoms to form distorted KO7 pentagonal bipyramids that share corners with two equivalent TeO6 octahedra, corners with three PO4 tetrahedra, an edgeedge with one TeO6 octahedra, and edges with two equivalent KO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 36–42°. There are a spread of K–O bond distances ranging from 2.70–3.02 Å. In the third K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.67–3.20 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 two equivalent KO7 pentagonal bipyramids and a cornercorner with one PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one KO7 pentagonal bipyramid and a cornercorner with one PO4 tetrahedra. There is three shorter (1.52 Å) and one longer (1.67 Å) P–O bond length. 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 KO7 pentagonal bipyramids and edges with two equivalent KO7 pentagonal bipyramids. There is two shorter (1.92 Å) and four longer (1.93 Å) Te–O bond length. In the second Te site, Te is bonded in an octahedral geometry to six O atoms. All Te–O bond lengths are 1.93 Å. There are fourteen inequivalent O sites. In the first O site, O is bonded in a distorted trigonal non-coplanar geometry to two K and one Te atom. In the second O site, O is bonded in a 1-coordinate geometry to two equivalent 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 K and one Te atom. In the fifth O site, O is bonded in a distorted 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 equivalent K and one Te atom. In the seventh O site, O is bonded in a single-bond geometry to one P and one O atom. The O–O bond length is 1.99 Å. In the eighth O site, O is bonded in a distorted single-bond geometry to two equivalent K and one P atom. In the ninth O site, O is bonded in a distorted linear geometry to one K and one P atom. In the tenth O site, O is bonded in a distorted bent 120 degrees geometry to one K and two P atoms. In the eleventh O site, O is bonded in a distorted single-bond geometry to two K and one P atom. In the twelfth O site, O is bonded in a distorted single-bond geometry to two K and one P atom. In the thirteenth O site, O is bonded in a distorted single-bond geometry to one K and one P atom. In the fourteenth O site, O is bonded in a 3-coordinate geometry to two K and one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu3TeO8 by Materials Project

Cu3TeO8 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Cu sites. In the first Cu site, Cu is bonded to five O atoms to form CuO5 trigonal bipyramids that share corners with two equivalent TeO6 octahedra, corners with three equivalent CuO6 octahedra, and an edgeedge with one CuO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 42–66°. There are a spread of Cu–O bond distances ranging from 1.74–2.02 Å. In the second Cu site, Cu is bonded to six O atoms to form distorted CuO6 octahedra that share corners with three equivalent CuO5 trigonal bipyramids, an edgeedge with one CuO6 octahedra, and edges with three equivalent TeO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.88–2.47 Å. In the third Cu site, Cu is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Cu–O bond distances ranging from 1.94–2.50 Å. Te is bonded to six O atoms to form TeO6 octahedra that share corners with two equivalent CuO5 trigonal bipyramids and edges with three equivalent CuO6 octahedra. There are a spread of Te–O bond distances ranging from 1.93–2.04 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a trigonal non-coplanar geometry to two equivalent Cu and one Te atom. In the second O site, O is bonded in a distorted rectangular see-saw-like geometry to three Cu and one Te atom. In the third O site, O is bonded in a water-like geometry to two equivalent Cu atoms. In the fourth O site, O is bonded in a single-bond geometry to one Cu atom. In the fifth O site, O is bonded in a trigonal non-coplanar geometry to two Cu and one Te atom. In the sixth O site, O is bonded in a 2-coordinate geometry to two Cu and one Te atom. In the seventh O site, O is bonded in a trigonal non-coplanar geometry to two Cu and one Te atom. In the eighth O site, O is bonded in a distorted rectangular see-saw-like geometry to three Cu and one Te atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2NiTeO6 by Materials Project

Sr2NiTeO6 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, faces with four equivalent NiO6 octahedra, and faces with four equivalent TeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.82–2.84 Å. Ni4+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent TeO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (2.06 Å) and four longer (2.07 Å) Ni–O bond lengths. Te4+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six equivalent NiO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. 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 equivalent Sr2+, one Ni4+, and one Te4+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+, one Ni4+, and one Te4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti3TePb4O13 by Materials Project

Ti3Pb4TeO13 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with four equivalent TiO6 octahedra, and edges with six PbO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 41–43°. There are a spread of Ti–O bond distances ranging from 1.96–2.05 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to seven O2- atoms to form distorted PbO7 hexagonal pyramids that share corners with three PbO7 hexagonal pyramids, edges with three PbO7 hexagonal pyramids, edges with two equivalent TeO6 octahedra, and edges with four equivalent TiO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.30–2.67 Å. In the second Pb2+ site, Pb2+ is bonded to seven O2- atoms to form distorted PbO7 hexagonal pyramids that share corners with three equivalent PbO7 hexagonal pyramids, edges with three equivalent PbO7 hexagonal pyramids, and edges with six equivalent TiO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.33–2.68 Å. Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six equivalent TiO6 octahedra and edges with six equivalent PbO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 42–43°. There is three shorter (1.94 Å) and three longer (1.95 Å) Te–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a tetrahedral geometry to four Pb2+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ti4+ and two Pb2+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Ti4+, two equivalent Pb2+, and one Te6+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ti4+ and two Pb2+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Ti4+, two equivalent Pb2+, and one Te6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Te2W2N2O15 by Materials Project

(WTeO6)4(N2)2(O2)3 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional and consists of four ammonia molecules, two trioxidane molecules, and one WTeO6 framework. In the WTeO6 framework, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent WO6 octahedra and corners with four equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 34–39°. There is two shorter (1.93 Å) and four longer (1.95 Å) W–O bond length. Te4+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent TeO6 octahedra and corners with four equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 38–43°. There are a spread of Te–O bond distances ranging from 1.94–1.97 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Te4+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one Te4+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Te4+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent W6+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent W6+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2(TeO4)3 by Materials Project

Rb2(TeO4)3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Rb is bonded to six O atoms to form distorted RbO6 octahedra that share corners with nine equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 64–72°. There are three shorter (3.08 Å) and three longer (3.43 Å) Rb–O bond lengths. Te is bonded to six O atoms to form TeO6 octahedra that share corners with four equivalent TeO6 octahedra and corners with six equivalent RbO6 octahedra. The corner-sharing octahedra tilt angles range from 53–72°. There is two shorter (1.92 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 single-bond geometry to one Rb and one Te atom. In the second O site, O is bonded in a distorted trigonal planar geometry to one Rb and two equivalent Te atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Ni3TeO8 by Materials Project

Li3Ni3TeO8 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent NiO6 octahedra, edges with two equivalent TeO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with four equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are four shorter (2.15 Å) and two longer (2.24 Å) Li–O bond lengths. Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent TeO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with four equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are two shorter (2.02 Å) and four longer (2.11 Å) Ni–O bond lengths. Te4+ is bonded to six equivalent O2- atoms to form TeO6 octahedra that share edges with six equivalent LiO6 octahedra and edges with six equivalent NiO6 octahedra. All Te–O bond lengths are 1.95 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Ni3+ atoms to form OLi3Ni3 octahedra that share corners with six equivalent OLi3Ni3 octahedra and edges with twelve equivalent OLi2Ni2Te square pyramids. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to two equivalent Li1+, two equivalent Ni3+, and one Te4+ atom to form OLi2Ni2Te square pyramids that share corners with nine equivalent OLi2Ni2Te square pyramids, edges with four equivalent OLi3Ni3 octahedra, and edges with four equivalent OLi2Ni2Te square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CdTe(Pb3O5)2 by Materials Project

Pb6CdTeO10 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. Cd2+ is bonded to six O2- atoms to form distorted CdO6 pentagonal pyramids that share edges with two equivalent PbO6 octahedra and edges with two equivalent TeO6 octahedra. There are a spread of Cd–O bond distances ranging from 2.27–2.51 Å. There are four inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 2-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.27–2.97 Å. In the second Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.23 Å) and two longer (2.55 Å) Pb–O bond lengths. In the third Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.26–2.91 Å. In the fourth Pb2+ site, Pb2+ is bonded to six O2- atoms to form distorted PbO6 octahedra that share an edgeedge with one TeO6 octahedra and edges with two equivalent CdO6 pentagonal pyramids. There are a spread of Pb–O bond distances ranging from 2.47–2.74 Å. Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share an edgeedge with one PbO6 octahedra and edges with two equivalent CdO6 pentagonal pyramids. There is four shorter (1.97 Å) and two longer (2.01 Å) Te–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Cd2+, three Pb2+, and one Te6+ atom. In the second O2- site, O2- is bonded to one Cd2+ and three Pb2+ atoms to form distorted corner-sharing OCdPb3 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Pb2+ and one Te6+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Cd2+, two Pb2+, and one Te6+ atom. In the fifth O2- site, O2- is bonded to four Pb2+ atoms to form distorted corner-sharing OPb4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KTeO3 by Materials Project

KTeO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. K is bonded to twelve equivalent O atoms to form KO12 cuboctahedra that share corners with twelve equivalent KO12 cuboctahedra, faces with six equivalent KO12 cuboctahedra, and faces with eight equivalent TeO6 octahedra. All K–O bond lengths are 2.91 Å. Te is bonded to six equivalent O atoms to form TeO6 octahedra that share corners with six equivalent TeO6 octahedra and faces with eight equivalent KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Te–O bond lengths are 2.06 Å. O is bonded to four equivalent K and two equivalent Te atoms to form a mixture of distorted edge, face, and corner-sharing OK4Te2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Yb2B2TeO10 by Materials Project

Na2Yb2B2TeO10 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.99 Å. Yb3+ is bonded to seven O2- atoms to form distorted YbO7 pentagonal bipyramids that share corners with two equivalent TeO6 octahedra, an edgeedge with one TeO6 octahedra, and edges with three equivalent YbO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 47–49°. There are a spread of Yb–O bond distances ranging from 2.32–2.53 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.40 Å. Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with four equivalent YbO7 pentagonal bipyramids and edges with two equivalent YbO7 pentagonal bipyramids. There are a spread of Te–O bond distances ranging from 1.91–2.05 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Yb3+, and one B3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two equivalent Yb3+, and one Te6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one B3+, and one Te6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, two equivalent Yb3+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, two equivalent Yb3+, and one Te6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2TePO11 by Materials Project

Na2PTeO11 crystallizes in the monoclinic P2_1 space group. The structure is two-dimensional and consists of two Na2PTeO11 sheets oriented in the (0, 1, 0) direction. there are two inequivalent Na sites. In the first Na site, Na is bonded to seven O atoms to form distorted NaO7 hexagonal pyramids that share edges with three equivalent TeO6 octahedra and a faceface with one NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.37–2.52 Å. In the second Na site, Na is bonded to six O atoms to form distorted NaO6 octahedra that share corners with three equivalent TeO6 octahedra, corners with three equivalent PO4 tetrahedra, and a faceface with one NaO7 hexagonal pyramid. The corner-sharing octahedra tilt angles range from 23–25°. There are a spread of Na–O bond distances ranging from 2.36–2.65 Å. P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 43–51°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. Te is bonded to six O atoms to form TeO6 octahedra that share corners with three equivalent NaO6 octahedra and edges with three equivalent NaO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 23–25°. There are a spread of Te–O bond distances ranging from 1.92–1.96 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one P atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one P atom. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Na and one P atom. In the fourth O site, O is bonded in a 3-coordinate geometry to two Na and one Te atom. In the fifth O site, O is bonded in a distorted T-shaped geometry to two Na and one Te atom. In the sixth O site, O is bonded in a distorted T-shaped geometry to two Na and one Te atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Na and one Te atom. In the eighth O site, O is bonded in a water-like geometry to one Na and one Te atom. In the ninth O site, O is bonded in a bent 120 degrees geometry to one Na and one Te atom. In the tenth O site, O is bonded in a single-bond geometry to one P atom. In the eleventh O site, O is bonded in a single-bond geometry to one Na atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sn3TePb4O13 by Materials Project

Pb4Sn3TeO13 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to seven O2- atoms to form distorted PbO7 hexagonal pyramids that share corners with three PbO7 hexagonal pyramids, edges with three PbO7 hexagonal pyramids, edges with two equivalent TeO6 octahedra, and edges with four equivalent SnO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.32–2.72 Å. In the second Pb2+ site, Pb2+ is bonded to seven O2- atoms to form distorted PbO7 hexagonal pyramids that share corners with three equivalent PbO7 hexagonal pyramids, edges with three equivalent PbO7 hexagonal pyramids, and edges with six equivalent SnO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.40–2.68 Å. Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with four equivalent SnO6 octahedra, and edges with six PbO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 42–49°. There are a spread of Sn–O bond distances ranging from 2.07–2.16 Å. Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six equivalent SnO6 octahedra and edges with six equivalent PbO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 42–43°. There is three shorter (1.95 Å) and three longer (1.97 Å) Te–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a tetrahedral geometry to four Pb2+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Pb2+ and two equivalent Sn4+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Pb2+, one Sn4+, and one Te6+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Pb2+ and two equivalent Sn4+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Pb2+, one Sn4+, and one Te6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuTe2PbO7 by Materials Project

CuPbTe2O7 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. Cu2+ is bonded to five O2- atoms to form CuO5 square pyramids that share corners with three equivalent TeO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Cu–O bond distances ranging from 1.96–2.40 Å. Pb2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Pb–O bond distances ranging from 2.60–3.12 Å. There are two inequivalent Te5+ sites. In the first Te5+ site, Te5+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent TeO6 octahedra and corners with three equivalent CuO5 square pyramids. The corner-sharing octahedral tilt angles are 48°. There are a spread of Te–O bond distances ranging from 1.93–2.01 Å. In the second Te5+ site, Te5+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.89–2.18 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+, two equivalent Pb2+, and one Te5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Te5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Pb2+ and two Te5+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+, two equivalent Pb2+, and one Te5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu2+ and two Te5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnTe(PbO3)2 by Materials Project

MnTe(PbO3)2 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mn2+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with six equivalent TeO6 octahedra and faces with eight equivalent PbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Mn–O bond lengths are 2.14 Å. Pb2+ is bonded to twelve equivalent O2- atoms to form PbO12 cuboctahedra that share corners with twelve equivalent PbO12 cuboctahedra, faces with six equivalent PbO12 cuboctahedra, faces with four equivalent MnO6 octahedra, and faces with four equivalent TeO6 octahedra. All Pb–O bond lengths are 2.90 Å. Te6+ is bonded to six equivalent O2- atoms to form TeO6 octahedra that share corners with six equivalent MnO6 octahedra and faces with eight equivalent PbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Te–O bond lengths are 1.95 Å. O2- is bonded in a linear geometry to one Mn2+, four equivalent Pb2+, and one Te6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TbTeO3 by Materials Project

TbTeO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Tb is bonded to twelve equivalent O atoms to form TbO12 cuboctahedra that share corners with twelve equivalent TbO12 cuboctahedra, faces with six equivalent TbO12 cuboctahedra, and faces with eight equivalent TeO6 octahedra. All Tb–O bond lengths are 3.02 Å. Te is bonded to six equivalent O atoms to form TeO6 octahedra that share corners with six equivalent TeO6 octahedra and faces with eight equivalent TbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Te–O bond lengths are 2.14 Å. O is bonded to four equivalent Tb and two equivalent Te atoms to form a mixture of distorted edge, face, and corner-sharing OTb4Te2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

36 MATERIALS SCIENCE↗