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At least 1,423 records · Page 79
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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↗
DOE OSTI2020

Materials Data on Al2CdCl8 by Materials Project

CdAl2Cl8 crystallizes in the monoclinic Pc space group. The structure is two-dimensional and consists of one CdAl2Cl8 sheet oriented in the (0, 1, 0) direction. Cd2+ is bonded to six Cl1- atoms to form CdCl6 octahedra that share corners with two AlCl4 tetrahedra and edges with two AlCl4 tetrahedra. There are a spread of Cd–Cl bond distances ranging from 2.65–2.75 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four Cl1- atoms to form AlCl4 tetrahedra that share a cornercorner with one CdCl6 octahedra and an edgeedge with one CdCl6 octahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of Al–Cl bond distances ranging from 2.10–2.20 Å. In the second Al3+ site, Al3+ is bonded to four Cl1- atoms to form AlCl4 tetrahedra that share a cornercorner with one CdCl6 octahedra and an edgeedge with one CdCl6 octahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of Al–Cl bond distances ranging from 2.10–2.20 Å. There are eight inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the second Cl1- site, Cl1- is bonded in an L-shaped geometry to one Cd2+ and one Al3+ atom. In the third Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to one Cd2+ and one Al3+ atom. In the fourth Cl1- site, Cl1- is bonded in an L-shaped geometry to one Cd2+ and one Al3+ atom. In the fifth Cl1- site, Cl1- is bonded in an L-shaped geometry to one Cd2+ and one Al3+ atom. In the sixth Cl1- site, Cl1- is bonded in an L-shaped geometry to one Cd2+ and one Al3+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the eighth Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to one Cd2+ and one Al3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DyCl3 by Materials Project

DyCl3 crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two DyCl3 sheets oriented in the (0, 1, 0) direction. Dy3+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Dy–Cl bond distances ranging from 2.65–2.94 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Dy3+ atoms. In the second Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Dy3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErSeI by Materials Project

ErSeI crystallizes in the orthorhombic Pmmn space group. The structure is two-dimensional and consists of one ErSeI sheet oriented in the (0, 0, 1) direction. Er3+ is bonded to four equivalent Se2- and two equivalent I1- atoms to form a mixture of edge and corner-sharing ErSe4I2 octahedra. The corner-sharing octahedral tilt angles are 15°. There are two shorter (2.83 Å) and two longer (2.85 Å) Er–Se bond lengths. Both Er–I bond lengths are 3.03 Å. Se2- is bonded in a rectangular see-saw-like geometry to four equivalent Er3+ atoms. I1- is bonded in an L-shaped geometry to two equivalent Er3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on UTe5 by Materials Project

UTe5 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two UTe5 sheets oriented in the (0, 0, 1) direction. U4+ is bonded in a 9-coordinate geometry to nine Te+0.80- atoms. There are a spread of U–Te bond distances ranging from 3.05–3.19 Å. There are four inequivalent Te+0.80- sites. In the first Te+0.80- site, Te+0.80- is bonded in a 2-coordinate geometry to two equivalent U4+ and one Te+0.80- atom. The Te–Te bond length is 2.84 Å. In the second Te+0.80- site, Te+0.80- is bonded in a distorted L-shaped geometry to two equivalent U4+ atoms. In the third Te+0.80- site, Te+0.80- is bonded in a distorted linear geometry to two equivalent U4+ atoms. In the fourth Te+0.80- site, Te+0.80- is bonded in a 1-coordinate geometry to one U4+ and two equivalent Te+0.80- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaInBr3 by Materials Project

CaInBr3 crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two CaInBr3 sheets oriented in the (0, 1, 0) direction. Ca2+ is bonded to six Br1- atoms to form a mixture of edge and corner-sharing CaBr6 octahedra. The corner-sharing octahedral tilt angles are 40°. There are two shorter (2.92 Å) and four longer (2.93 Å) Ca–Br bond lengths. In1+ is bonded in an L-shaped geometry to two equivalent Br1- atoms. Both In–Br bond lengths are 3.22 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent In1+ atoms. In the second Br1- site, Br1- is bonded in an L-shaped geometry to two equivalent Ca2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Materials Data on RbLiO by Materials Project

RbLiO crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two RbLiO sheets oriented in the (0, 0, 1) direction. Rb1+ is bonded in a 3-coordinate geometry to three equivalent O2- atoms. There are one shorter (2.91 Å) and two longer (2.95 Å) Rb–O bond lengths. Li1+ is bonded in a distorted trigonal planar geometry to three equivalent O2- atoms. There is two shorter (1.91 Å) and one longer (1.98 Å) Li–O bond length. O2- is bonded in a 6-coordinate geometry to three equivalent Rb1+ and three equivalent Li1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbBrF4 by Materials Project

RbBrF4 crystallizes in the tetragonal I4/mcm space group. The structure is two-dimensional and consists of two RbBrF4 sheets oriented in the (0, 0, 1) direction. Rb is bonded in a distorted body-centered cubic geometry to eight equivalent F atoms. All Rb–F bond lengths are 3.06 Å. Br is bonded in a square co-planar geometry to four equivalent F atoms. All Br–F bond lengths are 1.93 Å. F is bonded in a 1-coordinate geometry to two equivalent Rb and one Br atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y2NCl3 by Materials Project

Y2NCl3 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Y2NCl3 sheet oriented in the (2, 0, -1) direction. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 7-coordinate geometry to two equivalent N3- and five Cl1- atoms. Both Y–N bond lengths are 2.30 Å. There are a spread of Y–Cl bond distances ranging from 2.78–2.90 Å. In the second Y3+ site, Y3+ is bonded in a 6-coordinate geometry to two equivalent N3- and four Cl1- atoms. There are one shorter (2.24 Å) and one longer (2.25 Å) Y–N bond lengths. There are two shorter (2.75 Å) and two longer (2.76 Å) Y–Cl bond lengths. N3- is bonded to four Y3+ atoms to form a mixture of edge and corner-sharing NY4 tetrahedra. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to three Y3+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Y3+ atoms. In the third Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Y3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaH8O5 by Materials Project

BaH8O5 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two BaH8O5 sheets oriented in the (0, 0, 1) direction. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–2.98 Å. 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 0.98 Å. In the second H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.63 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.02 Å. In the fourth H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.02 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to two equivalent Ba2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a water-like geometry to two equivalent Ba2+ and two equivalent H1+ atoms.

36 MATERIALS SCIENCE↗