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At least 1,459 records · Page 81
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DOE OSTI2020

Materials Data on AlClO by Materials Project

AlOCl crystallizes in the orthorhombic Pmmn space group. The structure is two-dimensional and consists of one AlOCl sheet oriented in the (0, 0, 1) direction. Al3+ is bonded to four equivalent O2- and two equivalent Cl1- atoms to form a mixture of distorted edge and corner-sharing AlCl2O4 octahedra. The corner-sharing octahedral tilt angles are 27°. There is two shorter (1.88 Å) and two longer (2.00 Å) Al–O bond length. Both Al–Cl bond lengths are 2.31 Å. O2- is bonded to four equivalent Al3+ atoms to form a mixture of distorted edge and corner-sharing OAl4 tetrahedra. Cl1- is bonded in an L-shaped geometry to two equivalent Al3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Materials Data on Nb3Cl7 by Materials Project

Nb3Cl7 crystallizes in the orthorhombic Cmce space group. The structure is two-dimensional and consists of two Nb3Cl7 sheets oriented in the (1, 0, 0) direction. there are two inequivalent Nb+2.33+ sites. In the first Nb+2.33+ site, Nb+2.33+ is bonded in a square co-planar geometry to four Cl1- atoms. All Nb–Cl bond lengths are 2.45 Å. In the second Nb+2.33+ site, Nb+2.33+ is bonded to five Cl1- atoms to form corner-sharing NbCl5 square pyramids. There are a spread of Nb–Cl bond distances ranging from 2.46–2.67 Å. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Nb+2.33+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Nb+2.33+ atoms. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Nb+2.33+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted bent 150 degrees geometry to two equivalent Nb+2.33+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Nb+2.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AuSe by Materials Project

AuSe crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two AuSe sheets oriented in the (1, 0, 0) direction. there are two inequivalent Au2+ sites. In the first Au2+ site, Au2+ is bonded in a square co-planar geometry to four equivalent Se2- atoms. All Au–Se bond lengths are 2.53 Å. In the second Au2+ site, Au2+ is bonded in a linear geometry to two equivalent Se2- atoms. Both Au–Se bond lengths are 2.44 Å. Se2- is bonded in a 3-coordinate geometry to three Au2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li9Ge4 by Materials Project

Li9Ge4 crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two Li9Ge4 sheets oriented in the (0, 0, 1) direction. there are five inequivalent Li sites. In the first Li site, Li is bonded in a 6-coordinate geometry to two equivalent Li and six equivalent Ge atoms. Both Li–Li bond lengths are 2.80 Å. There are four shorter (2.84 Å) and two longer (2.85 Å) Li–Ge bond lengths. In the second Li site, Li is bonded in a distorted trigonal non-coplanar geometry to one Li and three equivalent Ge atoms. The Li–Li bond length is 2.73 Å. There are one shorter (2.72 Å) and two longer (2.73 Å) Li–Ge bond lengths. In the third Li site, Li is bonded in a 11-coordinate geometry to eight Li and six Ge atoms. There are a spread of Li–Li bond distances ranging from 2.72–2.81 Å. There are a spread of Li–Ge bond distances ranging from 3.03–3.23 Å. In the fourth Li site, Li is bonded to three equivalent Li and four Ge atoms to form distorted edge-sharing LiLi3Ge4 tetrahedra. There are a spread of Li–Ge bond distances ranging from 2.52–2.75 Å. In the fifth Li site, Li is bonded in a 4-coordinate geometry to three equivalent Li and four Ge atoms. There are a spread of Li–Ge bond distances ranging from 2.63–2.90 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 7-coordinate geometry to ten Li atoms. In the second Ge site, Ge is bonded in a 11-coordinate geometry to ten Li and one Ge atom. The Ge–Ge bond length is 2.41 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PuBr3 by Materials Project

PuBr3 crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two PuBr3 sheets oriented in the (0, 1, 0) direction. Pu3+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Pu–Br bond distances ranging from 2.88–3.16 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Pu3+ atoms. In the second Br1- site, Br1- is bonded in an L-shaped geometry to two equivalent Pu3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdBr3 by Materials Project

NdBr3 crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two NdBr3 sheets oriented in the (0, 1, 0) direction. Nd3+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Nd–Br bond distances ranging from 2.92–3.18 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Nd3+ atoms. In the second Br1- site, Br1- is bonded in an L-shaped geometry to two equivalent Nd3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmBr3 by Materials Project

SmBr3 crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two SmBr3 sheets oriented in the (0, 1, 0) direction. Sm3+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Sm–Br bond distances ranging from 2.88–3.18 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Sm3+ atoms. In the second Br1- site, Br1- is bonded in an L-shaped geometry to two equivalent Sm3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PuI3 by Materials Project

PuI3 crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two PuI3 sheets oriented in the (0, 1, 0) direction. Pu3+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Pu–I bond distances ranging from 3.11–3.44 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Pu3+ atoms. In the second I1- site, I1- is bonded in an L-shaped geometry to two equivalent Pu3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaI3 by Materials Project

LaI3 crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two LaI3 sheets oriented in the (0, 1, 0) direction. La3+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of La–I bond distances ranging from 3.19–3.49 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to three equivalent La3+ atoms. In the second I1- site, I1- is bonded in an L-shaped geometry to two equivalent La3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mo2SBr2 by Materials Project

Mo2SBr2 crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two Mo2SBr2 sheets oriented in the (0, 1, 0) direction. there are two inequivalent Mo2+ sites. In the first Mo2+ site, Mo2+ is bonded to three S2- and two equivalent Br1- atoms to form a mixture of edge and corner-sharing MoS3Br2 square pyramids. There are a spread of Mo–S bond distances ranging from 2.44–2.57 Å. Both Mo–Br bond lengths are 2.64 Å. In the second Mo2+ site, Mo2+ is bonded to two S2- and three Br1- atoms to form a mixture of edge and corner-sharing MoS2Br3 square pyramids. There are one shorter (2.42 Å) and one longer (2.51 Å) Mo–S bond lengths. There are a spread of Mo–Br bond distances ranging from 2.64–2.69 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Mo2+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to six Mo2+ atoms. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in an L-shaped geometry to two equivalent Mo2+ atoms. In the second Br1- site, Br1- is bonded in a 5-coordinate geometry to three Mo2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ThIN by Materials Project

ThNI crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of one ThNI sheet oriented in the (0, 0, 1) direction. Th4+ is bonded in a 4-coordinate geometry to four equivalent N3- and four equivalent I1- atoms. All Th–N bond lengths are 2.35 Å. All Th–I bond lengths are 3.54 Å. N3- is bonded to four equivalent Th4+ atoms to form a mixture of corner and edge-sharing NTh4 tetrahedra. I1- is bonded in a 4-coordinate geometry to four equivalent Th4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbPaF6 by Materials Project

RbPaF6 crystallizes in the orthorhombic Cmme space group. The structure is two-dimensional and consists of two RbPaF6 sheets oriented in the (0, 1, 0) direction. Rb1+ is bonded in a distorted body-centered cubic geometry to eight equivalent F1- atoms. There are four shorter (3.01 Å) and four longer (3.08 Å) Rb–F bond lengths. Pa5+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are four shorter (2.13 Å) and four longer (2.34 Å) Pa–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one Pa5+ atom. In the second F1- site, F1- is bonded in a bent 120 degrees geometry to two equivalent Pa5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Au2Se2O7 by Materials Project

Au2Se2O7 crystallizes in the orthorhombic Pba2 space group. The structure is two-dimensional and consists of one Au2Se2O7 sheet oriented in the (1, 0, 0) direction. Au5+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Au–O bond distances ranging from 1.99–2.08 Å. Se2+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.74–1.76 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two equivalent Au5+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Au5+ and one Se2+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Au5+ and one Se2+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Au5+ and one Se2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hg2IO by Materials Project

Hg2OI crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two Hg2OI sheets oriented in the (1, 0, 0) direction. there are two inequivalent Hg+1.50+ sites. In the first Hg+1.50+ site, Hg+1.50+ is bonded in a 6-coordinate geometry to three equivalent O2- and two equivalent I1- atoms. There are two shorter (2.20 Å) and one longer (2.62 Å) Hg–O bond lengths. There are one shorter (3.09 Å) and one longer (3.17 Å) Hg–I bond lengths. In the second Hg+1.50+ site, Hg+1.50+ is bonded in a single-bond geometry to one O2- atom. The Hg–O bond length is 2.17 Å. O2- is bonded to four Hg+1.50+ atoms to form a mixture of edge and corner-sharing OHg4 tetrahedra. I1- is bonded in a 2-coordinate geometry to two equivalent Hg+1.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeSeCl7 by Materials Project

FeSeCl7 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one FeSeCl7 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four Cl1- atoms to form FeCl4 tetrahedra that share corners with three SeCl6 octahedra. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Fe–Cl bond distances ranging from 2.16–2.24 Å. In the second Fe3+ site, Fe3+ is bonded to four Cl1- atoms to form FeCl4 tetrahedra that share corners with three SeCl6 octahedra. The corner-sharing octahedra tilt angles range from 49–57°. There are a spread of Fe–Cl bond distances ranging from 2.17–2.23 Å. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded to six Cl1- atoms to form distorted SeCl6 octahedra that share corners with three FeCl4 tetrahedra. There are a spread of Se–Cl bond distances ranging from 2.18–2.97 Å. In the second Se4+ site, Se4+ is bonded to six Cl1- atoms to form distorted SeCl6 octahedra that share corners with three FeCl4 tetrahedra. There are a spread of Se–Cl bond distances ranging from 2.18–2.95 Å. There are fourteen inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Se4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Se4+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Se4+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Fe3+ atom. In the fifth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Fe3+ and one Se4+ atom. In the sixth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Fe3+ and one Se4+ atom. In the seventh Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Fe3+ and one Se4+ atom. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one Fe3+ atom. In the ninth Cl1- site, Cl1- is bonded in a single-bond geometry to one Se4+ atom. In the tenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Se4+ atom. In the eleventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Se4+ atom. In the twelfth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Fe3+ and one Se4+ atom. In the thirteenth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Fe3+ and one Se4+ atom. In the fourteenth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Fe3+ and one Se4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiBiO2 by Materials Project

LiBiO2 crystallizes in the orthorhombic Ibam space group. The structure is two-dimensional and consists of two LiBiO2 sheets oriented in the (0, 0, 1) direction. Li1+ is bonded to four equivalent O2- atoms to form a mixture of distorted edge and corner-sharing LiO4 tetrahedra. All Li–O bond lengths are 2.00 Å. Bi3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.08–2.42 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to three equivalent Bi3+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four equivalent Li1+ and one Bi3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta2NiS5 by Materials Project

Ta2NiS5 crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two Ta2NiS5 sheets oriented in the (0, 1, 0) direction. Ta4+ is bonded to six S2- atoms to form TaS6 octahedra that share a cornercorner with one TaS6 octahedra, edges with four equivalent TaS6 octahedra, and edges with two equivalent NiS4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Ta–S bond distances ranging from 2.44–2.57 Å. Ni2+ is bonded to four S2- atoms to form NiS4 tetrahedra that share corners with two equivalent NiS4 tetrahedra and edges with four equivalent TaS6 octahedra. There are two shorter (2.23 Å) and two longer (2.26 Å) Ni–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Ta4+ and two equivalent Ni2+ atoms. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Ta4+ atoms. In the third S2- site, S2- is bonded in a distorted T-shaped geometry to two equivalent Ta4+ and one Ni2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr6CI14 by Materials Project

Zr6I14C crystallizes in the orthorhombic Cmce space group. The structure is two-dimensional and consists of two Zr6I14C sheets oriented in the (1, 0, 0) direction. there are two inequivalent Zr3+ sites. In the first Zr3+ site, Zr3+ is bonded to one C4- and four I1- atoms to form distorted ZrCI4 square pyramids that share a cornercorner with one ZrCI4 square pyramid and edges with four equivalent ZrCI5 octahedra. The Zr–C bond length is 2.27 Å. All Zr–I bond lengths are 2.87 Å. In the second Zr3+ site, Zr3+ is bonded to one C4- and five I1- atoms to form distorted ZrCI5 octahedra that share corners with two equivalent ZrCI5 octahedra, edges with two equivalent ZrCI5 octahedra, and edges with two equivalent ZrCI4 square pyramids. The corner-sharing octahedra tilt angles range from 0–46°. The Zr–C bond length is 2.39 Å. There are a spread of Zr–I bond distances ranging from 2.88–3.22 Å. C4- is bonded in an octahedral geometry to six Zr3+ atoms. There are five inequivalent I1- sites. In the first I1- site, I1- is bonded in a 2-coordinate geometry to two equivalent Zr3+ atoms. In the second I1- site, I1- is bonded in a 2-coordinate geometry to two equivalent Zr3+ atoms. In the third I1- site, I1- is bonded in a 2-coordinate geometry to two Zr3+ atoms. In the fourth I1- site, I1- is bonded in a 2-coordinate geometry to two Zr3+ atoms. In the fifth I1- site, I1- is bonded in a distorted bent 120 degrees geometry to two equivalent Zr3+ atoms.

36 MATERIALS SCIENCE↗