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DOE OSTI2020

Materials Data on Na2CoO3 by Materials Project

Na2CoO3 is High Pressure (4-7GPa) Tellurium-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.24–2.60 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four CoO6 octahedra, edges with two equivalent NaO6 octahedra, and edges with four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 16–18°. There are two shorter (2.24 Å) and four longer (2.48 Å) Na–O bond lengths. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two equivalent NaO6 octahedra, edges with two equivalent NaO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedral tilt angles are 18°. There are a spread of Na–O bond distances ranging from 2.29–2.33 Å. There are two inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent NaO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with five NaO6 octahedra. The corner-sharing octahedral tilt angles are 16°. There are a spread of Co–O bond distances ranging from 1.89–2.05 Å. In the second Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent NaO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with five NaO6 octahedra. The corner-sharing octahedral tilt angles are 18°. There are a spread of Co–O bond distances ranging from 1.94–2.06 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Na1+ and two Co4+ atoms to form a mixture of distorted corner and edge-sharing ONa4Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Na1+ and two Co4+ atoms. In the third O2- site, O2- is bonded to four Na1+ and two Co4+ atoms to form a mixture of distorted corner and edge-sharing ONa4Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–17°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na5ReO6 by Materials Project

Na5ReO6 is High Pressure (4-7GPa) Tellurium-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two equivalent ReO6 octahedra, corners with four equivalent NaO6 octahedra, edges with two equivalent ReO6 octahedra, and edges with ten NaO6 octahedra. The corner-sharing octahedra tilt angles range from 1–22°. There are a spread of Na–O bond distances ranging from 2.36–2.65 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six NaO6 octahedra, edges with three equivalent ReO6 octahedra, and edges with nine NaO6 octahedra. The corner-sharing octahedra tilt angles range from 19–22°. There are a spread of Na–O bond distances ranging from 2.35–2.41 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two equivalent ReO6 octahedra, corners with four equivalent NaO6 octahedra, edges with two equivalent ReO6 octahedra, and edges with ten NaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–19°. There are four shorter (2.32 Å) and two longer (2.80 Å) Na–O bond lengths. Re7+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with six NaO6 octahedra and edges with twelve NaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is two shorter (1.91 Å) and four longer (1.93 Å) Re–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one Re7+ atom. In the second O2- site, O2- is bonded to five Na1+ and one Re7+ atom to form a mixture of distorted corner and edge-sharing ONa5Re octahedra. The corner-sharing octahedra tilt angles range from 0–16°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SbTeO3 by Materials Project

SbO3Te is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one tellurium molecule and one SbO3 framework. In the SbO3 framework, Sb is bonded to six equivalent O atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sb–O bond lengths are 2.09 Å. O is bonded in a linear geometry to two equivalent Sb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PbS by Materials Project

PbS is High Pressure (4-7GPa) Tellurium-derived structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Pb2+ is bonded to six equivalent S2- atoms to form a mixture of edge, face, and corner-sharing PbS6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are three shorter (2.84 Å) and three longer (3.31 Å) Pb–S bond lengths. S2- is bonded in a 6-coordinate geometry to six equivalent Pb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaMoP2 by Materials Project

BaMoP2 is High Pressure (4-7GPa) Tellurium-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ba2+ is bonded in a 6-coordinate geometry to six equivalent P3- atoms. All Ba–P bond lengths are 3.19 Å. Mo4+ is bonded in a 6-coordinate geometry to six equivalent P3- atoms. All Mo–P bond lengths are 2.52 Å. P3- is bonded in a 6-coordinate geometry to three equivalent Ba2+ and three equivalent Mo4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TbTe3 by Materials Project

TbTe3 crystallizes in the orthorhombic Cmmm space group. The structure is two-dimensional and consists of two tellurium molecules and one TbTe2 sheet oriented in the (0, 0, 1) direction. In the TbTe2 sheet, Tb4+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent Te+1.33- atoms. All Tb–Te bond lengths are 2.93 Å. Te+1.33- is bonded in a linear geometry to two equivalent Tb4+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Bi3(TeCl5)2 by Materials Project

Bi3TeCl10Te crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two tellurium molecules and one Bi3TeCl10 sheet oriented in the (0, 0, 1) direction. In the Bi3TeCl10 sheet, there are three inequivalent Bi+2.67+ sites. In the first Bi+2.67+ site, Bi+2.67+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are a spread of Bi–Cl bond distances ranging from 2.53–3.10 Å. In the second Bi+2.67+ site, Bi+2.67+ is bonded in a 4-coordinate geometry to four Cl1- atoms. There are a spread of Bi–Cl bond distances ranging from 2.49–3.25 Å. In the third Bi+2.67+ site, Bi+2.67+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are a spread of Bi–Cl bond distances ranging from 2.56–3.11 Å. Te1+ is bonded in a single-bond geometry to one Cl1- atom. The Te–Cl bond length is 3.14 Å. There are ten inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a water-like geometry to two Bi+2.67+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted water-like geometry to two equivalent Bi+2.67+ atoms. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Bi+2.67+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to two Bi+2.67+ atoms. In the fifth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to three Bi+2.67+ atoms. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Bi+2.67+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Bi+2.67+ atom. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one Bi+2.67+ atom. In the ninth Cl1- site, Cl1- is bonded in a single-bond geometry to one Bi+2.67+ atom. In the tenth Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one Bi+2.67+ and one Te1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on S2Xe(O3F)2 by Materials Project

XeS2(O3F)2 is High Pressure (4-7GPa) Tellurium structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four XeS2(O3F)2 clusters. Xe is bonded in a linear geometry to two O atoms. There are one shorter (2.25 Å) and one longer (2.26 Å) Xe–O bond lengths. There are two inequivalent S sites. In the first S site, S is bonded in a tetrahedral geometry to three O and one F atom. There is two shorter (1.43 Å) and one longer (1.55 Å) S–O bond length. The S–F bond length is 1.60 Å. In the second S site, S is bonded in a tetrahedral geometry to three O and one F atom. There is two shorter (1.43 Å) and one longer (1.54 Å) S–O bond length. The S–F bond length is 1.60 Å. There are six inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Xe and one S atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Xe and one S atom. In the third O site, O is bonded in a single-bond geometry to one S atom. In the fourth O site, O is bonded in a single-bond geometry to one S atom. In the fifth O site, O is bonded in a single-bond geometry to one S atom. In the sixth O site, O is bonded in a single-bond geometry to one S atom. There are two inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one S atom. In the second F site, F is bonded in a single-bond geometry to one S atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Co(O2F)2 by Materials Project

CoF2O4 is High Pressure (4-7GPa) Tellurium structured and crystallizes in the orthorhombic Pca2_1 space group. The structure is zero-dimensional and consists of four CoF2O4 clusters. Co is bonded in an octahedral geometry to four O and two F atoms. There are a spread of Co–O bond distances ranging from 1.75–1.79 Å. Both Co–F bond lengths are 1.84 Å. There are four inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Co atom. In the second O site, O is bonded in a single-bond geometry to one Co atom. In the third O site, O is bonded in a single-bond geometry to one Co atom. In the fourth O site, O is bonded in a single-bond geometry to one Co atom. There are two inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Co atom. In the second F site, F is bonded in a single-bond geometry to one Co atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on UCl2O13 by Materials Project

UO13Cl2 is High Pressure (4-7GPa) Tellurium structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four UO13Cl2 clusters. U is bonded to seven O atoms to form distorted UO7 pentagonal bipyramids that share corners with two ClO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.85–2.50 Å. There are thirteen inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one U atom. In the second O site, O is bonded in a single-bond geometry to one U atom. In the third O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.45 Å. In the fourth O site, O is bonded in a single-bond geometry to one U atom. In the fifth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.44 Å. In the sixth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.46 Å. In the seventh O site, O is bonded in a single-bond geometry to one U atom. In the eighth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.44 Å. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to one U and one Cl atom. The O–Cl bond length is 1.50 Å. In the tenth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.45 Å. In the eleventh O site, O is bonded in a single-bond geometry to one U atom. In the twelfth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.45 Å. In the thirteenth O site, O is bonded in a distorted bent 120 degrees geometry to one U and one Cl atom. The O–Cl bond length is 1.50 Å. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded to four O atoms to form ClO4 tetrahedra that share a cornercorner with one UO7 pentagonal bipyramid. In the second Cl site, Cl is bonded to four O atoms to form ClO4 tetrahedra that share a cornercorner with one UO7 pentagonal bipyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CoBr3N5 by Materials Project

CoN5Br3 is High Pressure (4-7GPa) Tellurium structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four CoN5Br3 clusters. Co4+ is bonded in a 2-coordinate geometry to five N+1.40- atoms. There are a spread of Co–N bond distances ranging from 1.60–2.22 Å. There are four inequivalent N+1.40- sites. In the first N+1.40- site, N+1.40- is bonded in a T-shaped geometry to one Co4+ and two equivalent N+1.40- atoms. Both N–N bond lengths are 1.20 Å. In the second N+1.40- site, N+1.40- is bonded in a distorted single-bond geometry to one Co4+ and one Br1+ atom. The N–Br bond length is 1.81 Å. In the third N+1.40- site, N+1.40- is bonded in a distorted single-bond geometry to one Co4+ and two equivalent Br1+ atoms. Both N–Br bond lengths are 1.90 Å. In the fourth N+1.40- site, N+1.40- is bonded in a 2-coordinate geometry to one Co4+ and one N+1.40- atom. There are two inequivalent Br1+ sites. In the first Br1+ site, Br1+ is bonded in a single-bond geometry to one N+1.40- atom. In the second Br1+ site, Br1+ is bonded in a single-bond geometry to one N+1.40- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CoN5Cl3 by Materials Project

CoN5Cl3 is High Pressure (4-7GPa) Tellurium structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four CoN5Cl3 clusters. Co2+ is bonded in a distorted bent 120 degrees geometry to five N+0.20+ atoms. There are a spread of Co–N bond distances ranging from 1.58–1.95 Å. There are four inequivalent N+0.20+ sites. In the first N+0.20+ site, N+0.20+ is bonded in a single-bond geometry to one Co2+ and two equivalent Cl1- atoms. Both N–Cl bond lengths are 2.42 Å. In the second N+0.20+ site, N+0.20+ is bonded in a single-bond geometry to one Co2+ atom. In the third N+0.20+ site, N+0.20+ is bonded in a water-like geometry to one Co2+ and one Cl1- atom. The N–Cl bond length is 1.68 Å. In the fourth N+0.20+ site, N+0.20+ is bonded in a distorted bent 120 degrees geometry to one Co2+ and one Cl1- atom. The N–Cl bond length is 1.67 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one N+0.20+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two N+0.20+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on OF2 by Materials Project

OF2 is High Pressure (4-7GPa) Tellurium structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four oxygen difluoride molecules. O is bonded in a water-like geometry to two equivalent F atoms. Both O–F bond lengths are 1.43 Å. F is bonded in a single-bond geometry to one O atom.

36 MATERIALS SCIENCE↗
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Materials Data on Ag4TeSO4 by Materials Project

Ag4SO4Te crystallizes in the cubic P2_13 space group. The structure is three-dimensional and consists of four tellurium molecules and one Ag4SO4 framework. In the Ag4SO4 framework, there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent O2- atoms. All Ag–O bond lengths are 2.46 Å. In the second Ag1+ site, Ag1+ is bonded in a distorted L-shaped geometry to two O2- atoms. There are one shorter (2.45 Å) and one longer (2.64 Å) Ag–O bond lengths. S2- is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.49 Å) and three longer (1.50 Å) S–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ag1+ and one S2- atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ag1+ and one S2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Te(I3O4)2 by Materials Project

Te(O2)3(I2O)2(I)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four hydriodic acid molecules, four iodo hypoiodite molecules, two tellurium molecules, and four trioxidane molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu2Te3 by Materials Project

(LuTe)2Te crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one tellurium molecule and two LuTe clusters. In each LuTe cluster, Lu3+ is bonded in a single-bond geometry to one Te2- atom. The Lu–Te bond length is 2.62 Å. Te2- is bonded in a single-bond geometry to one Lu3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb4Te2H3(S2O3)4 by Materials Project

Rb4H3(SO3)4(Te)2(S)4 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional and consists of sixteen hydrogen sulfide molecules, eight tellurium molecules, and one Rb4H3(SO3)4 framework. In the Rb4H3(SO3)4 framework, there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to one H1+ and six O2- atoms. The Rb–H bond length is 3.17 Å. There are a spread of Rb–O bond distances ranging from 2.89–3.22 Å. In the second Rb1+ site, Rb1+ is bonded in a 2-coordinate geometry to two H1+ and six O2- atoms. There are one shorter (3.09 Å) and one longer (3.15 Å) Rb–H bond lengths. There are a spread of Rb–O bond distances ranging from 2.84–3.39 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a water-like geometry to two equivalent Rb1+ atoms. In the second H1+ site, H1+ is bonded in a water-like geometry to two Rb1+ atoms. There are two inequivalent S+1.12+ sites. In the first S+1.12+ site, S+1.12+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.45–1.48 Å. In the second S+1.12+ site, S+1.12+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.47 Å) and two longer (1.48 Å) S–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one S+1.12+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S+1.12+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one S+1.12+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one S+1.12+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one S+1.12+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one S+1.12+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2Eu3Ge10 by Materials Project

Sr2Eu3Ge10 is High Pressure (4-7GPa) Tellurium-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Sr is bonded to six Ge atoms to form SrGe6 octahedra that share corners with three equivalent GeEu3Ge3 octahedra, edges with three equivalent GeEu3Ge3 octahedra, and edges with six equivalent SrGe6 octahedra. The corner-sharing octahedral tilt angles are 18°. There are three shorter (3.16 Å) and three longer (3.17 Å) Sr–Ge bond lengths. There are two inequivalent Eu sites. In the first Eu site, Eu is bonded to six Ge atoms to form EuGe6 octahedra that share corners with three equivalent GeEu3Ge3 octahedra, edges with three equivalent GeEu3Ge3 octahedra, and edges with six equivalent EuGe6 octahedra. The corner-sharing octahedral tilt angles are 17°. There are three shorter (3.12 Å) and three longer (3.14 Å) Eu–Ge bond lengths. In the second Eu site, Eu is bonded to six equivalent Ge atoms to form EuGe6 octahedra that share corners with six equivalent GeEu3Ge3 octahedra, edges with six equivalent EuGe6 octahedra, and edges with six equivalent GeEu3Ge3 octahedra. The corner-sharing octahedral tilt angles are 17°. All Eu–Ge bond lengths are 3.14 Å. There are five inequivalent Ge sites. In the first Ge site, Ge is bonded to three equivalent Eu and three equivalent Ge atoms to form distorted GeEu3Ge3 octahedra that share corners with three equivalent EuGe6 octahedra, corners with three equivalent GeEu3Ge3 octahedra, edges with three equivalent EuGe6 octahedra, and edges with nine GeEu3Ge3 octahedra. The corner-sharing octahedra tilt angles range from 0–17°. All Ge–Ge bond lengths are 2.62 Å. In the second Ge site, Ge is bonded to three equivalent Eu and three equivalent Ge atoms to form distorted GeEu3Ge3 octahedra that share corners with three equivalent EuGe6 octahedra, corners with three equivalent GeEu3Ge3 octahedra, edges with three equivalent EuGe6 octahedra, and edges with nine equivalent GeEu3Ge3 octahedra. The corner-sharing octahedra tilt angles range from 0–17°. In the third Ge site, Ge is bonded to three equivalent Eu and three equivalent Ge atoms to form distorted GeEu3Ge3 octahedra that share corners with three equivalent SrGe6 octahedra, corners with three equivalent GeEu3Ge3 octahedra, edges with three equivalent SrGe6 octahedra, and edges with nine GeEu3Ge3 octahedra. The corner-sharing octahedra tilt angles range from 0–18°. All Ge–Ge bond lengths are 2.61 Å. In the fourth Ge site, Ge is bonded in a 6-coordinate geometry to three equivalent Sr and three equivalent Ge atoms. All Ge–Ge bond lengths are 2.61 Å. In the fifth Ge site, Ge is bonded in a 6-coordinate geometry to three equivalent Sr and three equivalent Ge atoms.

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