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DOE OSTI2020

Materials Data on Re(Te4Cl3)2 by Materials Project

ReCl6Re(TeCl3)2(Te)14 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four hexachlororhenium molecules, fifty-six tellurium molecules, and four Re(TeCl3)2 clusters. In each Re(TeCl3)2 cluster, Re4+ is bonded in an octahedral geometry to six Cl1- atoms. There are four shorter (2.37 Å) and two longer (2.38 Å) Re–Cl bond lengths. Te+0.25+ is bonded in a single-bond geometry to one Cl1- atom. The Te–Cl bond length is 3.09 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Re4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Re4+ atom. In the third Cl1- site, Cl1- is bonded in a distorted water-like geometry to one Re4+ and one Te+0.25+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on P3SN4Cl5O by Materials Project

P3N4SOCl5 is High Pressure (4-7GPa) Tellurium structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four P3N4SOCl5 clusters. there are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to two N+1.50- and two Cl1- atoms to form corner-sharing PN2Cl2 tetrahedra. There is one shorter (1.59 Å) and one longer (1.60 Å) P–N bond length. There are one shorter (2.01 Å) and one longer (2.02 Å) P–Cl bond lengths. In the second P5+ site, P5+ is bonded to three N+1.50- and one Cl1- atom to form corner-sharing PN3Cl tetrahedra. There is two shorter (1.60 Å) and one longer (1.68 Å) P–N bond length. The P–Cl bond length is 2.01 Å. There are three inequivalent N+1.50- sites. In the first N+1.50- site, N+1.50- is bonded in a bent 120 degrees geometry to two equivalent P5+ atoms. In the second N+1.50- site, N+1.50- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the third N+1.50- site, N+1.50- is bonded in a bent 120 degrees geometry to one P5+ and one S2- atom. The N–S bond length is 1.53 Å. S2- is bonded in a bent 120 degrees geometry to one N+1.50- and one O2- atom. The S–O bond length is 1.46 Å. O2- is bonded in a single-bond geometry to one S2- atom. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaBe2Te by Materials Project

BaBe2Te is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of four tellurium molecules and one BaBe2 framework. In the BaBe2 framework, Ba is bonded in a distorted body-centered cubic geometry to eight equivalent Be atoms. All Ba–Be bond lengths are 3.14 Å. Be is bonded to four equivalent Ba atoms to form a mixture of distorted edge and corner-sharing BeBa4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on XeF6 by Materials Project

XeF6 is High Pressure (4-7GPa) Tellurium structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of four XeF6 clusters. there are four inequivalent Xe sites. In the first Xe site, Xe is bonded to seven F atoms to form distorted corner-sharing XeF7 pentagonal bipyramids. There are a spread of Xe–F bond distances ranging from 1.98–2.38 Å. In the second Xe site, Xe is bonded to seven F atoms to form distorted corner-sharing XeF7 pentagonal bipyramids. There are a spread of Xe–F bond distances ranging from 1.97–2.39 Å. In the third Xe site, Xe is bonded in a 7-coordinate geometry to seven F atoms. There are a spread of Xe–F bond distances ranging from 1.98–2.51 Å. In the fourth Xe site, Xe is bonded in a 7-coordinate geometry to seven F atoms. There are a spread of Xe–F bond distances ranging from 1.98–2.42 Å. There are twenty-four inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Xe atom. In the second F site, F is bonded in a single-bond geometry to one Xe atom. In the third F site, F is bonded in a single-bond geometry to one Xe atom. In the fourth F site, F is bonded in a single-bond geometry to one Xe atom. In the fifth F site, F is bonded in a single-bond geometry to one Xe atom. In the sixth F site, F is bonded in a bent 120 degrees geometry to two Xe atoms. In the seventh F site, F is bonded in a bent 120 degrees geometry to two Xe atoms. In the eighth F site, F is bonded in a single-bond geometry to one Xe atom. In the ninth F site, F is bonded in a single-bond geometry to one Xe atom. In the tenth F site, F is bonded in a single-bond geometry to one Xe atom. In the eleventh F site, F is bonded in a single-bond geometry to one Xe atom. In the twelfth F site, F is bonded in a single-bond geometry to one Xe atom. In the thirteenth F site, F is bonded in a single-bond geometry to one Xe atom. In the fourteenth F site, F is bonded in a single-bond geometry to one Xe atom. In the fifteenth F site, F is bonded in a single-bond geometry to one Xe atom. In the sixteenth F site, F is bonded in a bent 120 degrees geometry to two Xe atoms. In the seventeenth F site, F is bonded in a bent 120 degrees geometry to two Xe atoms. In the eighteenth F site, F is bonded in a single-bond geometry to one Xe atom. In the nineteenth F site, F is bonded in a single-bond geometry to one Xe atom. In the twentieth F site, F is bonded in a single-bond geometry to one Xe atom. In the twenty-first F site, F is bonded in a single-bond geometry to one Xe atom. In the twenty-second F site, F is bonded in a single-bond geometry to one Xe atom. In the twenty-third F site, F is bonded in a single-bond geometry to one Xe atom. In the twenty-fourth F site, F is bonded in a single-bond geometry to one Xe atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Te2WCl6 by Materials Project

WCl6(Te)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight tellurium molecules and four tungsten(vi) chloride molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs by Materials Project

Cs is High Pressure (4-7GPa) Tellurium-like structured and crystallizes in the tetragonal P4_2/mbc space group. The structure is three-dimensional. Cs is bonded in a 6-coordinate geometry to six equivalent Cs atoms. There are a spread of Cs–Cs bond distances ranging from 5.15–5.47 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2CeO3 by Materials Project

Na2CeO3 is High Pressure (4-7GPa) Tellurium-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are seven inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with three CeO6 octahedra, edges with four CeO6 octahedra, and edges with five NaO6 octahedra. The corner-sharing octahedra tilt angles range from 10–21°. There are a spread of Na–O bond distances ranging from 2.35–2.51 Å. In the second 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 2.28–2.68 Å. In the third 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 2.44–2.52 Å. In the fourth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with five CeO6 octahedra, edges with four CeO6 octahedra, and edges with five NaO6 octahedra. The corner-sharing octahedra tilt angles range from 3–11°. There are a spread of Na–O bond distances ranging from 2.33–2.57 Å. In the fifth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with four CeO6 octahedra, edges with four NaO6 octahedra, and edges with four CeO6 octahedra. The corner-sharing octahedra tilt angles range from 10–14°. There are a spread of Na–O bond distances ranging from 2.27–2.52 Å. In the sixth 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 2.37–2.62 Å. In the seventh Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with four CeO6 octahedra, edges with four NaO6 octahedra, and edges with four CeO6 octahedra. The corner-sharing octahedra tilt angles range from 11–15°. There are a spread of Na–O bond distances ranging from 2.36–2.54 Å. There are four inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded to six O2- atoms to form distorted CeO6 octahedra that share corners with five NaO6 octahedra, edges with four NaO6 octahedra, and edges with four CeO6 octahedra. The corner-sharing octahedra tilt angles range from 3–15°. There are a spread of Ce–O bond distances ranging from 2.21–2.38 Å. In the second Ce4+ site, Ce4+ is bonded to six O2- atoms to form distorted CeO6 octahedra that share corners with four NaO6 octahedra, edges with three CeO6 octahedra, and edges with four NaO6 octahedra. The corner-sharing octahedra tilt angles range from 11–21°. There are a spread of Ce–O bond distances ranging from 2.08–2.47 Å. In the third Ce4+ site, Ce4+ is bonded to six O2- atoms to form CeO6 octahedra that share corners with six NaO6 octahedra, edges with three CeO6 octahedra, and edges with six NaO6 octahedra. The corner-sharing octahedra tilt angles range from 8–11°. There are a spread of Ce–O bond distances ranging from 2.23–2.30 Å. In the fourth Ce4+ site, Ce4+ is bonded to six O2- atoms to form CeO6 octahedra that share corners with four NaO6 octahedra, edges with three CeO6 octahedra, and edges with six NaO6 octahedra. The corner-sharing octahedral tilt angles are 11°. There are a spread of Ce–O bond distances ranging from 2.26–2.30 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one Ce4+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Na1+ and two Ce4+ atoms. In the third O2- site, O2- is bonded to three Na1+ and three Ce4+ atoms to form a mixture of edge and corner-sharing ONa3Ce3 octahedra. The corner-sharing octahedra tilt angles range from 0–15°. In the fourth O2- site, O2- is bonded to four Na1+ and two Ce4+ atoms to form distorted ONa4Ce2 octahedra that share corners with four ONa3Ce3 octahedra and edges with eight ONa4Ce2 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. In the fifth O2- site, O2- is bonded to four Na1+ and two Ce4+ atoms to form distorted ONa4Ce2 octahedra that share corners with three ONa4Ce2 octahedra and edges with eight ONa3Ce3 octahedra. The corner-sharing octahedra tilt angles range from 3–12°. In the sixth O2- site, O2- is bonded to four Na1+ and two Ce4+ atoms to form a mixture of distorted edge and corner-sharing ONa4Ce2 octahedra. The corner-sharing octahedra tilt angles range from 6–12°. In the seventh O2- site, O2- is bonded to four Na1+ and two Ce4+ atoms to form distorted ONa4Ce2 octahedra that share corners with three ONa4Ce2 octahedra and edges with nine ONa3Ce3 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to four Na1+ and two Ce4+ atoms. In the ninth O2- site, O2- is bonded to four Na1+ and two Ce4+ atoms to form a mixture of edge and corner-sharing ONa4Ce2 octahedra. The corner-sharing octahedra tilt angles range from 0–15°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Te7WCl5O by Materials Project

WOCl4(Te)5Te2Cl crystallizes in the orthorhombic Pcca space group. The structure is one-dimensional and consists of twenty tellurium molecules; four Te2Cl clusters; and two WOCl4 ribbons oriented in the (1, 0, 0) direction. In each Te2Cl cluster, Te+0.57+ is bonded in a single-bond geometry to one Cl1- atom. The Te–Cl bond length is 3.18 Å. Cl1- is bonded in a water-like geometry to two equivalent Te+0.57+ atoms. In each WOCl4 ribbon, W3+ is bonded to two equivalent O2- and four Cl1- atoms to form corner-sharing WCl4O2 octahedra. The corner-sharing octahedral tilt angles are 0°. There is one shorter (1.86 Å) and one longer (2.03 Å) W–O bond length. All W–Cl bond lengths are 2.41 Å. O2- is bonded in a linear geometry to two equivalent W3+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one W3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one W3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H6S(NO2)2 by Materials Project

N2H6SO4 is High Pressure (4-7GPa) Tellurium-like structured and crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of four ammonia molecules and four schwefelsaurem ammoniak molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H3SNO4 by Materials Project

NH3SO4 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 sulfooxyazanium molecules. N1- is bonded to three H1+ and one O2- atom to form distorted NH3O tetrahedra that share a cornercorner with one SO4 tetrahedra. All N–H bond lengths are 1.05 Å. The N–O bond length is 1.43 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one NH3O tetrahedra. There are a spread of S–O bond distances ranging from 1.44–1.71 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one N1- and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeH2Cl5O3 by Materials Project

FeH2O3Cl5 is High Pressure (4-7GPa) Tellurium structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four FeH2O3Cl5 clusters. Fe is bonded in a 6-coordinate geometry to one O and five Cl atoms. The Fe–O bond length is 1.92 Å. There are a spread of Fe–Cl bond distances ranging from 2.29–2.58 Å. H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. There are two inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Fe atom. In the second O site, O is bonded in a single-bond geometry to one H and one Cl atom. The O–Cl bond length is 2.30 Å. There are four inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one Fe atom. In the second Cl site, Cl is bonded in a distorted trigonal non-coplanar geometry to one Fe and two equivalent O atoms. In the third Cl site, Cl is bonded in a single-bond geometry to one Fe atom. In the fourth Cl site, Cl is bonded in a single-bond geometry to one Fe atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ag4Te(ClO3)2 by Materials Project

(Ag2O3Cl)2Te crystallizes in the cubic P2_13 space group. The structure is three-dimensional and consists of four tellurium molecules and one Ag2O3Cl framework. In the Ag2O3Cl framework, there are two inequivalent Ag2+ sites. In the first Ag2+ site, Ag2+ is bonded in a 4-coordinate geometry to three equivalent O2- and one Cl1- atom. All Ag–O bond lengths are 2.73 Å. The Ag–Cl bond length is 2.83 Å. In the second Ag2+ site, Ag2+ is bonded in a water-like geometry to two O2- atoms. There are one shorter (2.38 Å) and one longer (2.55 Å) Ag–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Ag2+ and one Cl1- atom. The O–Cl bond length is 1.52 Å. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Ag2+ and one Cl1- atom. The O–Cl bond length is 1.50 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to one Ag2+ and three equivalent O2- atoms. In the second Cl1- site, Cl1- is bonded in a trigonal non-coplanar geometry to three equivalent O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CrH14N4Cl3O by Materials Project

CrN4H14OCl3 is High Pressure (4-7GPa) Tellurium structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four CrN4H14OCl3 clusters. Cr3+ is bonded in an octahedral geometry to four N3-, one O2-, and one Cl1- atom. There are one shorter (2.09 Å) and three longer (2.10 Å) Cr–N bond lengths. The Cr–O bond length is 2.08 Å. The Cr–Cl bond length is 2.35 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Cr3+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. In the second N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Cr3+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. In the third N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Cr3+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Cl1- atom. The H–O bond length is 1.00 Å. The H–Cl bond length is 2.10 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. O2- is bonded in a distorted trigonal non-coplanar geometry to one Cr3+ and two equivalent H1+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Cr3+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NClO3 by Materials Project

ClONO2 is High Pressure (4-7GPa) Tellurium structured and crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of four chlorine nitrate molecules. N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.20–1.54 Å. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one N atom. In the second O site, O is bonded in a bent 120 degrees geometry to one N and one Cl atom. The O–Cl bond length is 1.68 Å. In the third O site, O is bonded in a single-bond geometry to one N atom. Cl is bonded in a single-bond geometry to one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2TbO3 by Materials Project

K2TbO3 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 K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.62–3.02 Å. In the second K1+ site, K1+ is bonded to six O2- atoms to form distorted KO6 octahedra that share corners with two equivalent KO6 octahedra, edges with two equivalent KO6 octahedra, and edges with six TbO6 octahedra. The corner-sharing octahedral tilt angles are 20°. All K–O bond lengths are 2.75 Å. In the third K1+ site, K1+ is bonded to six O2- atoms to form distorted KO6 octahedra that share corners with two equivalent KO6 octahedra, corners with four TbO6 octahedra, edges with two equivalent KO6 octahedra, and edges with four TbO6 octahedra. The corner-sharing octahedra tilt angles range from 16–20°. There are a spread of K–O bond distances ranging from 2.60–2.98 Å. There are two inequivalent Tb4+ sites. In the first Tb4+ site, Tb4+ is bonded to six O2- atoms to form TbO6 octahedra that share corners with two equivalent KO6 octahedra, edges with three equivalent TbO6 octahedra, and edges with five KO6 octahedra. The corner-sharing octahedral tilt angles are 16°. There are two shorter (2.30 Å) and four longer (2.31 Å) Tb–O bond lengths. In the second Tb4+ site, Tb4+ is bonded to six O2- atoms to form TbO6 octahedra that share corners with two equivalent KO6 octahedra, edges with three equivalent TbO6 octahedra, and edges with five KO6 octahedra. The corner-sharing octahedral tilt angles are 16°. All Tb–O bond lengths are 2.31 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four K1+ and two Tb4+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four K1+ and two Tb4+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four K1+ and two Tb4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3LiMn5O9 by Materials Project

Na3LiMn5O9 is High Pressure (4-7GPa) Tellurium-derived structured and crystallizes in the triclinic P1 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 a cornercorner with one LiO6 octahedra, corners with five MnO6 octahedra, an edgeedge with one LiO6 octahedra, edges with five MnO6 octahedra, and edges with six NaO6 octahedra. The corner-sharing octahedra tilt angles range from 7–16°. There are a spread of Na–O bond distances ranging from 2.34–2.50 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five MnO6 octahedra, an edgeedge with one LiO6 octahedra, edges with five MnO6 octahedra, and edges with six NaO6 octahedra. The corner-sharing octahedra tilt angles range from 13–24°. There are a spread of Na–O bond distances ranging from 2.34–2.49 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five MnO6 octahedra, an edgeedge with one LiO6 octahedra, edges with five MnO6 octahedra, and edges with six NaO6 octahedra. The corner-sharing octahedra tilt angles range from 7–16°. There are a spread of Na–O bond distances ranging from 2.34–2.54 Å. Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with three NaO6 octahedra, corners with three MnO6 octahedra, edges with three NaO6 octahedra, and edges with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 11–24°. There are a spread of Li–O bond distances ranging from 2.05–2.51 Å. There are five inequivalent Mn+2.80+ sites. In the first Mn+2.80+ site, Mn+2.80+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three NaO6 octahedra, corners with three MnO6 octahedra, edges with three NaO6 octahedra, edges with three equivalent LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 7–16°. There are a spread of Mn–O bond distances ranging from 1.93–2.38 Å. In the second Mn+2.80+ site, Mn+2.80+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three NaO6 octahedra, corners with three MnO6 octahedra, edges with three NaO6 octahedra, edges with three equivalent LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 7–16°. There are a spread of Mn–O bond distances ranging from 1.93–2.34 Å. In the third Mn+2.80+ site, Mn+2.80+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two MnO6 octahedra, corners with three NaO6 octahedra, an edgeedge with one LiO6 octahedra, edges with three NaO6 octahedra, and edges with eight MnO6 octahedra. The corner-sharing octahedra tilt angles range from 7–16°. There are a spread of Mn–O bond distances ranging from 1.96–2.52 Å. In the fourth Mn+2.80+ site, Mn+2.80+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two MnO6 octahedra, corners with three NaO6 octahedra, an edgeedge with one LiO6 octahedra, edges with three NaO6 octahedra, and edges with eight MnO6 octahedra. The corner-sharing octahedra tilt angles range from 8–15°. There are a spread of Mn–O bond distances ranging from 1.96–2.51 Å. In the fifth Mn+2.80+ site, Mn+2.80+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two MnO6 octahedra, corners with three NaO6 octahedra, an edgeedge with one LiO6 octahedra, edges with three NaO6 octahedra, and edges with eight MnO6 octahedra. The corner-sharing octahedra tilt angles range from 14–16°. There are a spread of Mn–O bond distances ranging from 2.13–2.29 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and five Mn+2.80+ atoms to form distorted OLiMn5 octahedra that share corners with five ONa3LiMn2 octahedra and edges with eleven OLiMn5 octahedra. The corner-sharing octahedra tilt angles range from 7–13°. In the second O2- site, O2- is bonded to one Li1+ and five Mn+2.80+ atoms to form OLiMn5 octahedra that share corners with five ONa3LiMn2 octahedra and edges with eleven OLiMn5 octahedra. The corner-sharing octahedra tilt angles range from 1–12°. In the third O2- site, O2- is bonded to three Na1+, one Li1+, and two Mn+2.80+ atoms to form a mixture of distorted edge and corner-sharing ONa3LiMn2 octahedra. The corner-sharing octahedra tilt angles range from 0–12°. In the fourth O2- site, O2- is bonded to three Na1+, one Li1+, and two Mn+2.80+ atoms to form a mixture of distorted edge and corner-sharing ONa3LiMn2 octahedra. The corner-sharing octahedra tilt angles range from 4–11°. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to three Na1+, one Li1+, and two Mn+2.80+ atoms. In the sixth O2- site, O2- is bonded to three Na1+ and three Mn+2.80+ atoms to form a mixture of distorted edge and corner-sharing ONa3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 1–13°. In the seventh O2- site, O2- is bonded to three Na1+ and three Mn+2.80+ atoms to form a mixture of distorted edge and corner-sharing ONa3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. In the eighth O2- site, O2- is bonded to three Na1+ and three Mn+2.80+ atoms to form a mixture of distorted edge and corner-sharing ONa3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. In the ninth O2- site, O2- is bonded to one Li1+ and five Mn+2.80+ atoms to form distorted OLiMn5 octahedra that share corners with five ONa3LiMn2 octahedra and edges with eleven OLiMn5 octahedra. The corner-sharing octahedra tilt angles range from 6–13°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2PrO3 by Materials Project

Rb2PrO3 is High Pressure (4-7GPa) Tellurium-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to six O2- atoms to form distorted RbO6 octahedra that share corners with two equivalent PrO6 octahedra, corners with four RbO6 octahedra, edges with five equivalent PrO6 octahedra, and edges with seven RbO6 octahedra. The corner-sharing octahedra tilt angles range from 15–23°. There are a spread of Rb–O bond distances ranging from 2.82–3.09 Å. In the second Rb1+ site, Rb1+ is bonded to six O2- atoms to form distorted RbO6 octahedra that share corners with two equivalent RbO6 octahedra, corners with four equivalent PrO6 octahedra, edges with four equivalent PrO6 octahedra, and edges with eight RbO6 octahedra. The corner-sharing octahedra tilt angles range from 16–19°. There are a spread of Rb–O bond distances ranging from 2.77–3.17 Å. Pr4+ is bonded to six O2- atoms to form PrO6 octahedra that share corners with six RbO6 octahedra, edges with three equivalent PrO6 octahedra, and edges with nine RbO6 octahedra. The corner-sharing octahedra tilt angles range from 15–19°. There are a spread of Pr–O bond distances ranging from 2.39–2.45 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Rb1+ and two equivalent Pr4+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Rb1+ and two equivalent Pr4+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Rb1+ and two equivalent Pr4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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 to six Cl1- atoms to form distorted BiCl6 pentagonal pyramids that share corners with two equivalent BiCl5 square pyramids and an edgeedge with one BiCl6 pentagonal pyramid. There are a spread of Bi–Cl bond distances ranging from 2.60–3.02 Å. In the second Bi+2.67+ site, Bi+2.67+ is bonded to five Cl1- atoms to form distorted corner-sharing BiCl5 square pyramids. There are a spread of Bi–Cl bond distances ranging from 2.50–3.22 Å. In the third Bi+2.67+ site, Bi+2.67+ is bonded in a 4-coordinate geometry to seven Cl1- atoms. There are a spread of Bi–Cl bond distances ranging from 2.53–3.39 Å. Te1+ is bonded in a single-bond geometry to one Cl1- atom. The Te–Cl bond length is 3.16 Å. There are ten inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Bi+2.67+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to three Bi+2.67+ atoms. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Bi+2.67+ atom. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to three Bi+2.67+ atoms. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Bi+2.67+ atom. In the sixth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two Bi+2.67+ atoms. In the seventh Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two Bi+2.67+ and one Te1+ 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 L-shaped geometry to two Bi+2.67+ atoms.

36 MATERIALS SCIENCE↗