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At least 235 records · Page 13

Materials Data on BaTiO3 by Materials Project

BaTiO3 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a linear geometry to two equivalent O2- atoms. Both Ba–O bond lengths are 2.52 Å. Ti4+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Ti–O bond lengths are 2.06 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ti4+ and two equivalent O2- atoms. Both O–O bond lengths are 2.06 Å. In the second O2- site, O2- is bonded to two equivalent Ba2+ and four equivalent O2- atoms to form distorted corner-sharing OBa2O4 octahedra. The corner-sharing octahedral tilt angles are 0°.

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Materials Data on Ti(PS3)2 by Materials Project

TiP2S6 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. Ti2+ is bonded in an octahedral geometry to six S2- atoms. There are two shorter (2.43 Å) and four longer (2.46 Å) Ti–S bond lengths. P5+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of P–S bond distances ranging from 2.02–2.05 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in an L-shaped geometry to one Ti2+ and one P5+ atom. In the second S2- site, S2- is bonded in a water-like geometry to one Ti2+ and one P5+ atom. In the third S2- site, S2- is bonded in an L-shaped geometry to one Ti2+ and one P5+ atom.

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Materials Data on VAg3O4 by Materials Project

Ag3VO4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. V5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.75 Å) and two longer (1.78 Å) V–O bond length. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Ag–O bond distances ranging from 2.18–2.60 Å. In the second Ag1+ site, Ag1+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.31 Å) and two longer (2.50 Å) Ag–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one V5+ and three Ag1+ atoms to form distorted corner-sharing OVAg3 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one V5+ and three Ag1+ atoms.

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Materials Data on VAgHgO4 by Materials Project

VAgHgO4 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. V5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.71–1.85 Å. Ag1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.33–3.04 Å. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Hg–O bond distances ranging from 2.28–2.64 Å. In the second Hg2+ site, Hg2+ is bonded in a 2-coordinate geometry to six O2- atoms. There are a spread of Hg–O bond distances ranging from 2.06–2.92 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one V5+, one Ag1+, and one Hg2+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one V5+, two equivalent Ag1+, and one Hg2+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one V5+, two equivalent Ag1+, and two Hg2+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one V5+, one Ag1+, and two Hg2+ atoms.

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Materials Data on PBr5 by Materials Project

PBr5 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. P5+ is bonded in a tetrahedral geometry to four Br1- atoms. There are one shorter (2.20 Å) and three longer (2.22 Å) P–Br bond lengths. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one P5+ and one Br1- atom. The Br–Br bond length is 3.14 Å. In the second Br1- site, Br1- is bonded in a single-bond geometry to one P5+ and one Br1- atom. The Br–Br bond length is 3.05 Å. In the third Br1- site, Br1- is bonded in a see-saw-like geometry to four Br1- atoms. The Br–Br bond length is 3.26 Å. In the fourth Br1- site, Br1- is bonded in a single-bond geometry to one P5+ and one Br1- atom.

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Materials Data on Ge(Bi3O5)4 by Materials Project

Bi12GeO20 crystallizes in the cubic I23 space group. The structure is three-dimensional. Ge4+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Ge–O bond lengths are 1.80 Å. Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.11–2.66 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Bi3+ atoms. In the second O2- site, O2- is bonded to one Ge4+ and three equivalent Bi3+ atoms to form distorted corner-sharing OGeBi3 tetrahedra. 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 Tl4CrI6 by Materials Project

CrTl4I6 crystallizes in the orthorhombic Cccm space group. The structure is three-dimensional. Cr2+ is bonded in an octahedral geometry to six I1- atoms. There are a spread of Cr–I bond distances ranging from 2.75–3.34 Å. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to six I1- atoms. There are a spread of Tl–I bond distances ranging from 3.41–3.74 Å. In the second Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Tl–I bond distances ranging from 3.53–3.93 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a 7-coordinate geometry to one Cr2+ and six Tl1+ atoms. In the second I1- site, I1- is bonded in a 1-coordinate geometry to one Cr2+ and four Tl1+ atoms. In the third I1- site, I1- is bonded to one Cr2+ and four Tl1+ atoms to form distorted corner-sharing ITl4Cr square pyramids.

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Materials Data on Si(Bi3O5)4 by Materials Project

Bi12SiO20 crystallizes in the cubic I23 space group. The structure is three-dimensional. Si4+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Si–O bond lengths are 1.67 Å. Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.11–2.68 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Bi3+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Si4+ and three equivalent Bi3+ atoms. In the third O2- site, O2- is bonded in a trigonal non-coplanar geometry to three equivalent Bi3+ atoms.

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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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