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At least 757 records · Page 42
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DOE OSTI2020

Materials Data on Cd2Hg by Materials Project

HgCd2 is Titanium Disilicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Hg is bonded in a distorted q6 geometry to ten equivalent Cd atoms. There are two shorter (2.95 Å) and eight longer (3.22 Å) Hg–Cd bond lengths. Cd is bonded in a 10-coordinate geometry to five equivalent Hg and five equivalent Cd atoms. There are one shorter (2.95 Å) and four longer (3.22 Å) Cd–Cd bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V5S4 by Materials Project

V5S4 is Titanium telluride structured and crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are two inequivalent V sites. In the first V site, V is bonded to five equivalent S atoms to form a mixture of distorted corner and edge-sharing VS5 square pyramids. There are a spread of V–S bond distances ranging from 2.33–2.41 Å. In the second V site, V is bonded in a distorted square co-planar geometry to four equivalent S atoms. All V–S bond lengths are 2.51 Å. S is bonded in a 6-coordinate geometry to six V atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaNi2 by Materials Project

Ni2Ta is Titanium Disilicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ta is bonded in a distorted q6 geometry to ten equivalent Ni atoms. There are eight shorter (2.60 Å) and two longer (2.63 Å) Ta–Ni bond lengths. Ni is bonded in a 10-coordinate geometry to five equivalent Ta and five equivalent Ni atoms. There are four shorter (2.60 Å) and one longer (2.62 Å) Ni–Ni bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti5Se4 by Materials Project

Ti5Se4 is Titanium telluride structured and crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a square co-planar geometry to four equivalent Se atoms. All Ti–Se bond lengths are 2.71 Å. In the second Ti site, Ti is bonded to five equivalent Se atoms to form a mixture of distorted edge and corner-sharing TiSe5 square pyramids. There are a spread of Ti–Se bond distances ranging from 2.60–2.63 Å. Se is bonded in a 6-coordinate geometry to six Ti atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NbSi2 by Materials Project

NbSi2 is Titanium Disilicide-like structured and crystallizes in the hexagonal P6_422 space group. The structure is three-dimensional. Nb is bonded in a distorted q6 geometry to ten equivalent Si atoms. There are a spread of Nb–Si bond distances ranging from 2.63–2.84 Å. Si is bonded in a 10-coordinate geometry to five equivalent Nb and five equivalent Si atoms. There are a spread of Si–Si bond distances ranging from 2.58–2.85 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CrSi2 by Materials Project

CrSi2 is Titanium Disilicide-like structured and crystallizes in the hexagonal P6_222 space group. The structure is three-dimensional. Cr is bonded in a distorted q6 geometry to ten equivalent Si atoms. There are a spread of Cr–Si bond distances ranging from 2.48–2.55 Å. Si is bonded in a 10-coordinate geometry to five equivalent Cr and five equivalent Si atoms. There are a spread of Si–Si bond distances ranging from 2.47–2.55 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al2W by Materials Project

WAl2 is Titanium Disilicide-like structured and crystallizes in the hexagonal P6_422 space group. The structure is three-dimensional. W is bonded in a distorted q6 geometry to ten equivalent Al atoms. There are a spread of W–Al bond distances ranging from 2.66–2.82 Å. Al is bonded in a 10-coordinate geometry to five equivalent W and five equivalent Al atoms. There are a spread of Al–Al bond distances ranging from 2.67–2.85 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaNiSn by Materials Project

LaNiSn is Titanium Disilicide-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. La is bonded in a 1-coordinate geometry to four equivalent Ni and six equivalent Sn atoms. There are a spread of La–Ni bond distances ranging from 2.97–3.27 Å. There are a spread of La–Sn bond distances ranging from 3.24–3.46 Å. Ni is bonded in a 10-coordinate geometry to four equivalent La and four equivalent Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.63–2.76 Å. Sn is bonded in a 10-coordinate geometry to six equivalent La and four equivalent Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf5Te4 by Materials Project

Hf5Te4 is Titanium telluride structured and crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 5-coordinate geometry to five equivalent Te atoms. There are four shorter (2.92 Å) and one longer (2.93 Å) Hf–Te bond lengths. In the second Hf site, Hf is bonded in a distorted square co-planar geometry to four equivalent Te atoms. All Hf–Te bond lengths are 3.13 Å. Te is bonded in a 6-coordinate geometry to six Hf atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb5Se4 by Materials Project

Nb5Se4 is Titanium telluride structured and crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are two inequivalent Nb sites. In the first Nb site, Nb is bonded to five equivalent Se atoms to form a mixture of distorted edge and corner-sharing NbSe5 square pyramids. There are a spread of Nb–Se bond distances ranging from 2.63–2.71 Å. In the second Nb site, Nb is bonded in a distorted square co-planar geometry to four equivalent Se atoms. All Nb–Se bond lengths are 2.88 Å. Se is bonded in a 6-coordinate geometry to six Nb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mo5As4 by Materials Project

Mo5As4 is Titanium telluride structured and crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are two inequivalent Mo+2.40+ sites. In the first Mo+2.40+ site, Mo+2.40+ is bonded to five equivalent As3- atoms to form a mixture of distorted corner and edge-sharing MoAs5 square pyramids. There are a spread of Mo–As bond distances ranging from 2.51–2.69 Å. In the second Mo+2.40+ site, Mo+2.40+ is bonded in a square co-planar geometry to four equivalent As3- atoms. All Mo–As bond lengths are 2.82 Å. As3- is bonded in a 6-coordinate geometry to six Mo+2.40+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrNiSn by Materials Project

PrNiSn is Titanium Disilicide-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Pr is bonded in a 1-coordinate geometry to six equivalent Ni and six equivalent Sn atoms. There are a spread of Pr–Ni bond distances ranging from 3.03–3.62 Å. There are a spread of Pr–Sn bond distances ranging from 3.23–3.39 Å. Ni is bonded in a 10-coordinate geometry to six equivalent Pr and four equivalent Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.66–2.77 Å. Sn is bonded in a 10-coordinate geometry to six equivalent Pr and four equivalent Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiCdO3 by Materials Project

CdTiO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one titanium molecule and one CdO3 framework. In the CdO3 framework, Cd2+ is bonded to six equivalent O2- atoms to form corner-sharing CdO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Cd–O bond lengths are 2.05 Å. O2- is bonded in a linear geometry to two equivalent Cd2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiSi2 by Materials Project

TiSi2 is Titanium Disilicide structured and crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Ti is bonded in a 10-coordinate geometry to ten equivalent Si atoms. There are a spread of Ti–Si bond distances ranging from 2.56–2.78 Å. Si is bonded in a 10-coordinate geometry to five equivalent Ti and five equivalent Si atoms. There are a spread of Si–Si bond distances ranging from 2.54–2.80 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb5Sb4 by Materials Project

Nb5Sb4 is Titanium telluride structured and crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are two inequivalent Nb+2.40+ sites. In the first Nb+2.40+ site, Nb+2.40+ is bonded in a square co-planar geometry to four equivalent Sb3- atoms. All Nb–Sb bond lengths are 3.11 Å. In the second Nb+2.40+ site, Nb+2.40+ is bonded to five equivalent Sb3- atoms to form a mixture of distorted edge and corner-sharing NbSb5 trigonal bipyramids. There are three shorter (2.82 Å) and two longer (2.86 Å) Nb–Sb bond lengths. Sb3- is bonded in a 6-coordinate geometry to six Nb+2.40+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiCl4 by Materials Project

TiCl4 is Silicon tetrafluoride-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four titanium tetrachloride molecules. Ti4+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are three shorter (2.18 Å) and one longer (2.19 Å) Ti–Cl bond lengths. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ti4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ti4+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Ti4+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ti4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErAg2 by Materials Project

Ag2Er is Titanium Disilicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Er is bonded in a distorted q6 geometry to ten equivalent Ag atoms. There are two shorter (3.05 Å) and eight longer (3.06 Å) Er–Ag bond lengths. Ag is bonded in a 10-coordinate geometry to five equivalent Er atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TmAg2 by Materials Project

TmAg2 is Titanium Disilicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Tm is bonded in a distorted q6 geometry to ten equivalent Ag atoms. There are two shorter (3.04 Å) and eight longer (3.05 Å) Tm–Ag bond lengths. Ag is bonded in a 10-coordinate geometry to five equivalent Tm atoms.

36 MATERIALS SCIENCE↗