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DOE OSTI2020

Materials Data on Ti(Bi3O5)4 by Materials Project

Bi12TiO20 crystallizes in the cubic I23 space group. The structure is three-dimensional. Ti4+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Ti–O bond lengths are 1.85 Å. Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.11–2.65 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Bi3+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Ti4+ and three equivalent Bi3+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Bi3+ atoms.

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Materials Data on MgH12SO9 by Materials Project

MgH12SO9 crystallizes in the trigonal R3 space group. The structure is three-dimensional. Mg2+ is bonded in an octahedral geometry to six O2- atoms. There are three shorter (2.07 Å) and three longer (2.16 Å) Mg–O bond lengths. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.70 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.68 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (0.99 Å) and one longer (1.77 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. S4+ is bonded in a trigonal non-coplanar geometry to three equivalent O2- atoms. All S–O bond lengths are 1.56 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three H1+ and one S4+ atom.

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Materials Data on Tl4HgBr6 by Materials Project

Tl4HgBr6 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. Hg2+ is bonded in an octahedral geometry to six Br1- atoms. There are two shorter (2.60 Å) and four longer (3.12 Å) Hg–Br bond lengths. Tl1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Tl–Br bond distances ranging from 3.32–3.84 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 7-coordinate geometry to one Hg2+ and six equivalent Tl1+ atoms. In the second Br1- site, Br1- is bonded to one Hg2+ and four equivalent Tl1+ atoms to form distorted corner-sharing BrTl4Hg square pyramids.

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Materials Data on Tl3CoCl5 by Materials Project

CoTl3Cl5 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Co2+ is bonded in a tetrahedral geometry to four equivalent Cl1- atoms. All Co–Cl bond lengths are 2.25 Å. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a distorted q6 geometry to ten Cl1- atoms. There are eight shorter (3.56 Å) and two longer (3.64 Å) Tl–Cl bond lengths. In the second Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Tl–Cl bond distances ranging from 3.21–3.51 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to six Tl1+ atoms to form corner-sharing ClTl6 octahedra. The corner-sharing octahedra tilt angles range from 0–38°. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Co2+ and five Tl1+ atoms.

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Materials Data on Tl3FeCl5 by Materials Project

FeTl3Cl5 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Fe2+ is bonded in a tetrahedral geometry to four equivalent Cl1- atoms. All Fe–Cl bond lengths are 2.29 Å. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are eight shorter (3.55 Å) and two longer (3.73 Å) Tl–Cl bond lengths. In the second Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Tl–Cl bond distances ranging from 3.19–3.54 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to six Tl1+ atoms to form corner-sharing ClTl6 octahedra. The corner-sharing octahedra tilt angles range from 0–38°. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Fe2+ and five Tl1+ atoms.

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Materials Data on Tl4HgI6 by Materials Project

Tl4HgI6 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. Hg2+ is bonded in an octahedral geometry to six I1- atoms. There are two shorter (2.75 Å) and four longer (3.40 Å) Hg–I bond lengths. Tl1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Tl–I bond distances ranging from 3.54–3.94 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 7-coordinate geometry to one Hg2+ and six equivalent Tl1+ atoms. In the second I1- site, I1- is bonded in a 5-coordinate geometry to one Hg2+ and four equivalent Tl1+ atoms.

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Materials Data on TlFeBr4 by Materials Project

FeTlBr4 crystallizes in the orthorhombic Pnna space group. The structure is three-dimensional. Fe3+ is bonded in a tetrahedral geometry to four Br1- atoms. There are two shorter (2.36 Å) and two longer (2.37 Å) Fe–Br bond lengths. Tl1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Tl–Br bond distances ranging from 3.44–3.62 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to one Fe3+ and two equivalent Tl1+ atoms. In the second Br1- site, Br1- is bonded in a distorted single-bond geometry to one Fe3+ and two equivalent Tl1+ atoms.

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Materials Data on BeTl2F4 by Materials Project

BeTl2F4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Be2+ is bonded in a tetrahedral geometry to four F1- atoms. There are a spread of Be–F bond distances ranging from 1.56–1.59 Å. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Tl–F bond distances ranging from 2.76–3.20 Å. In the second Tl1+ site, Tl1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Tl–F bond distances ranging from 2.82–3.39 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Be2+ and four Tl1+ atoms. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Be2+ and five Tl1+ atoms. In the third F1- site, F1- is bonded in a single-bond geometry to one Be2+ and five Tl1+ atoms.

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Materials Data on AgAuS2 by Materials Project

AuAgS2 crystallizes in the orthorhombic Pccm space group. The structure is three-dimensional. Au3+ is bonded in a linear geometry to two equivalent S2- atoms. Both Au–S bond lengths are 2.31 Å. Ag1+ is bonded in a 4-coordinate geometry to four equivalent S2- atoms. All Ag–S bond lengths are 2.62 Å. S2- is bonded to one Au3+, two equivalent Ag1+, and one S2- atom to form a mixture of edge and corner-sharing SAg2AuS tetrahedra. The S–S bond length is 2.13 Å.

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Materials Data on MgH12SeO9 by Materials Project

MgH12SeO9 crystallizes in the trigonal R3 space group. The structure is three-dimensional. Mg2+ is bonded in an octahedral geometry to six O2- atoms. There are three shorter (2.08 Å) and three longer (2.15 Å) Mg–O bond lengths. 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 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.71 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 (1.01 Å) and one longer (1.64 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.70 Å) H–O bond length. Se4+ is bonded in a trigonal non-coplanar geometry to three equivalent O2- atoms. All Se–O bond lengths are 1.74 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three H1+ and one Se4+ atom to form distorted corner-sharing OH3Se tetrahedra. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+ and two H1+ atoms.

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Materials Data on TiSn6F16 by Materials Project

TiSn6F16 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ti4+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Ti–F bond distances ranging from 1.89–1.91 Å. There are three inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Sn–F bond distances ranging from 2.13–2.59 Å. In the second Sn2+ site, Sn2+ is bonded in a distorted T-shaped geometry to three F1- atoms. There are a spread of Sn–F bond distances ranging from 2.11–2.21 Å. In the third Sn2+ site, Sn2+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Sn–F bond distances ranging from 2.19–2.38 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Ti4+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Ti4+ and one Sn2+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two Sn2+ atoms. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Ti4+ atom. In the fifth F1- site, F1- is bonded in a bent 120 degrees geometry to two Sn2+ atoms. In the sixth F1- site, F1- is bonded in a bent 120 degrees geometry to two Sn2+ atoms. In the seventh F1- site, F1- is bonded in a bent 120 degrees geometry to two Sn2+ atoms. In the eighth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Sn2+ atoms.

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Materials Data on Cs2CuO2 by Materials Project

Cs2CuO2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Cs1+ is bonded in a linear geometry to two O2- atoms. Both Cs–O bond lengths are 2.64 Å. Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.40 Å) and two longer (2.42 Å) Cu–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a square co-planar geometry to two equivalent Cs1+ and two equivalent Cu2+ atoms. In the second O2- site, O2- is bonded in a square co-planar geometry to two equivalent Cs1+ and two equivalent Cu2+ atoms.

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Materials Data on CrPbO4 by Materials Project

PbCrO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cr6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 1.64–1.69 Å. Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.47–2.73 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Cr6+ and one Pb2+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Cr6+ and one Pb2+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Cr6+ and two equivalent Pb2+ atoms.

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Materials Data on BaNd2PtO5 by Materials Project

BaNd2PtO5 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Ba2+ is bonded in a q6 geometry to ten O2- atoms. There are two shorter (3.00 Å) and eight longer (3.05 Å) Ba–O bond lengths. Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.33–2.61 Å. Pt2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Pt–O bond lengths are 2.03 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ba2+ and four equivalent Nd3+ atoms to form corner-sharing OBa2Nd4 octahedra. The corner-sharing octahedra tilt angles range from 0–34°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, three equivalent Nd3+, and one Pt2+ atom.

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Materials Data on CaAlB3O7 by Materials Project

CaAlB3O7 crystallizes in the orthorhombic Cmme space group. The structure is three-dimensional. Ca2+ is bonded in a q6 geometry to ten O2- atoms. There are a spread of Ca–O bond distances ranging from 2.48–2.64 Å. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six BO4 tetrahedra and edges with two equivalent BO4 tetrahedra. There is two shorter (1.84 Å) and four longer (1.97 Å) Al–O bond length. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one AlO6 octahedra, corners with three BO4 tetrahedra, and an edgeedge with one AlO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of B–O bond distances ranging from 1.40–1.56 Å. In the second B3+ site, B3+ is bonded to four equivalent O2- atoms to form BO4 tetrahedra that share corners with four equivalent AlO6 octahedra and corners with four equivalent BO4 tetrahedra. The corner-sharing octahedral tilt angles are 61°. All B–O bond lengths are 1.49 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ca2+, one Al3+, and one B3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Al3+, and two B3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent B3+ atoms.

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Materials Data on MgUB2O7 by Materials Project

MgUB2O7 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. Mg2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.04–2.17 Å. U6+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of U–O bond distances ranging from 1.84–2.61 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.43 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.41 Å) B–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one U6+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one U6+, and one B3+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one U6+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to one Mg2+ and one U6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one U6+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+, one U6+, and one B3+ atom.

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Materials Data on LiBi(PdO2)2 by Materials Project

LiBiPd2O4 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Li1+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Li–O bond lengths are 1.97 Å. Pd2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Pd–O bond lengths are 2.05 Å. Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Bi–O bond lengths are 2.27 Å. O2- is bonded to one Li1+, two equivalent Pd2+, and one Bi3+ atom to form a mixture of distorted edge and corner-sharing OLiBiPd2 tetrahedra.

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Materials Data on Ba4NaAuO8 by Materials Project

NaBa4AuO8 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Na is bonded in an octahedral geometry to six O atoms. There are four shorter (2.14 Å) and two longer (2.56 Å) Na–O bond lengths. Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.26 Å. Au is bonded in a square co-planar geometry to four equivalent O atoms. All Au–O bond lengths are 1.99 Å. There are three inequivalent O sites. In the first O site, O is bonded in a 5-coordinate geometry to four equivalent Ba and one O atom. The O–O bond length is 1.54 Å. In the second O site, O is bonded in a 6-coordinate geometry to one Na, four equivalent Ba, and one O atom. In the third O site, O is bonded to one Na, four equivalent Ba, and one Au atom to form a mixture of distorted face, edge, and corner-sharing OBa4NaAu octahedra. The corner-sharing octahedral tilt angles are 0°.

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