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46 records · Page 3
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on LaNb2CuClO7 by Materials Project

(CuCl)LaNb2O7 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. La3+ is bonded to twelve O2- atoms to form a mixture of corner and face-sharing LaO12 cuboctahedra. There are eight shorter (2.69 Å) and four longer (2.77 Å) La–O bond lengths. Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.80–2.29 Å. Cu2+ is bonded in a distorted linear geometry to two equivalent O2- and four equivalent Cl1- atoms. Both Cu–O bond lengths are 1.83 Å. All Cu–Cl bond lengths are 2.77 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent La3+ and two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a linear geometry to one Nb5+ and one Cu2+ atom. In the third O2- site, O2- is bonded to four equivalent La3+ and two equivalent Nb5+ atoms to form a mixture of distorted edge and corner-sharing OLa4Nb2 octahedra. The corner-sharing octahedral tilt angles are 0°. Cl1- is bonded in a square co-planar geometry to four equivalent Cu2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnSnSb2 by Materials Project

Sb2SnZn is SC16 CuCl, stable at 5GPa-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are six inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four Sb3- atoms to form ZnSb4 trigonal pyramids that share corners with three equivalent SnSb4 trigonal pyramids and corners with nine ZnSb4 trigonal pyramids. There are a spread of Zn–Sb bond distances ranging from 2.63–2.79 Å. In the second Zn2+ site, Zn2+ is bonded to four Sb3- atoms to form corner-sharing ZnSb4 trigonal pyramids. There are a spread of Zn–Sb bond distances ranging from 2.65–2.77 Å. In the third Zn2+ site, Zn2+ is bonded to four Sb3- atoms to form distorted corner-sharing ZnSb4 trigonal pyramids. There are a spread of Zn–Sb bond distances ranging from 2.62–2.77 Å. In the fourth Zn2+ site, Zn2+ is bonded to four Sb3- atoms to form distorted corner-sharing ZnSb4 trigonal pyramids. There are a spread of Zn–Sb bond distances ranging from 2.62–2.86 Å. In the fifth Zn2+ site, Zn2+ is bonded to four Sb3- atoms to form distorted corner-sharing ZnSb4 trigonal pyramids. There are a spread of Zn–Sb bond distances ranging from 2.62–2.88 Å. In the sixth Zn2+ site, Zn2+ is bonded to four Sb3- atoms to form distorted ZnSb4 trigonal pyramids that share corners with three equivalent SnSb4 tetrahedra and corners with nine ZnSb4 trigonal pyramids. There are a spread of Zn–Sb bond distances ranging from 2.63–2.97 Å. There are six inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to four Sb3- atoms to form SnSb4 tetrahedra that share corners with six equivalent SnSb4 tetrahedra, corners with three equivalent ZnSb4 trigonal pyramids, and corners with three equivalent SnSb4 trigonal pyramids. There are a spread of Sn–Sb bond distances ranging from 2.91–2.98 Å. In the second Sn4+ site, Sn4+ is bonded to four Sb3- atoms to form distorted corner-sharing SnSb4 trigonal pyramids. There are a spread of Sn–Sb bond distances ranging from 2.93–3.06 Å. In the third Sn4+ site, Sn4+ is bonded to four Sb3- atoms to form corner-sharing SnSb4 tetrahedra. There are a spread of Sn–Sb bond distances ranging from 2.90–2.96 Å. In the fourth Sn4+ site, Sn4+ is bonded to four Sb3- atoms to form distorted corner-sharing SnSb4 trigonal pyramids. There are a spread of Sn–Sb bond distances ranging from 2.93–2.97 Å. In the fifth Sn4+ site, Sn4+ is bonded to four Sb3- atoms to form distorted SnSb4 trigonal pyramids that share corners with three equivalent ZnSb4 trigonal pyramids and corners with nine SnSb4 trigonal pyramids. There are a spread of Sn–Sb bond distances ranging from 2.92–3.01 Å. In the sixth Sn4+ site, Sn4+ is bonded to four Sb3- atoms to form distorted corner-sharing SnSb4 trigonal pyramids. There are a spread of Sn–Sb bond distances ranging from 2.92–2.97 Å. There are twelve inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded to four Zn2+ atoms to form SbZn4 trigonal pyramids that share corners with three equivalent SbZnSn3 tetrahedra and corners with nine SbZn4 trigonal pyramids. In the second Sb3- site, Sb3- is bonded to four Zn2+ atoms to form corner-sharing SbZn4 trigonal pyramids. In the third Sb3- site, Sb3- is bonded to four Zn2+ atoms to form distorted corner-sharing SbZn4 trigonal pyramids. In the fourth Sb3- site, Sb3- is bonded to four Zn2+ atoms to form distorted corner-sharing SbZn4 trigonal pyramids. In the fifth Sb3- site, Sb3- is bonded to four Zn2+ atoms to form distorted corner-sharing SbZn4 trigonal pyramids. In the sixth Sb3- site, Sb3- is bonded to three equivalent Zn2+ and one Sn4+ atom to form distorted corner-sharing SbZn3Sn trigonal pyramids. In the seventh Sb3- site, Sb3- is bonded to four Sn4+ atoms to form distorted SbSn4 trigonal pyramids that share corners with three equivalent SbSn4 tetrahedra and corners with nine SbZn3Sn trigonal pyramids. In the eighth Sb3- site, Sb3- is bonded to four Sn4+ atoms to form distorted corner-sharing SbSn4 tetrahedra. In the ninth Sb3- site, Sb3- is bonded to four Sn4+ atoms to form distorted corner-sharing SbSn4 trigonal pyramids. In the tenth Sb3- site, Sb3- is bonded to four Sn4+ atoms to form distorted corner-sharing SbSn4 trigonal pyramids. In the eleventh Sb3- site, Sb3- is bonded to four Sn4+ atoms to form SbSn4 trigonal pyramids that share corners with three equivalent SbZnSn3 tetrahedra and corners with nine SbSn4 trigonal pyramids. In the twelfth Sb3- site, Sb3- is bonded to one Zn2+ and three equivalent Sn4+ atoms to form distorted SbZnSn3 tetrahedra that share corners with six equivalent SbZnSn3 tetrahedra and corners with six SbZn4 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnAs by Materials Project

AsZn is SC16 CuCl, stable at 5GPa structured and crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Zn2+ is bonded to four equivalent As2- atoms to form a mixture of edge and corner-sharing ZnAs4 tetrahedra. There are a spread of Zn–As bond distances ranging from 2.50–2.72 Å. As2- is bonded in a 5-coordinate geometry to four equivalent Zn2+ and one As2- atom. The As–As bond length is 2.46 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnSb by Materials Project

ZnSb is SC16 CuCl, stable at 5GPa structured and crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Zn2+ is bonded to four equivalent Sb2- atoms to form a mixture of distorted corner and edge-sharing ZnSb4 tetrahedra. There are a spread of Zn–Sb bond distances ranging from 2.69–2.91 Å. Sb2- is bonded in a 5-coordinate geometry to four equivalent Zn2+ and one Sb2- atom. The Sb–Sb bond length is 2.84 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GaP by Materials Project

GaP is SC16 CuCl, stable at 5GPa structured and crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Ga3+ is bonded to four equivalent P3- atoms to form corner-sharing GaP4 tetrahedra. There are one shorter (2.34 Å) and three longer (2.43 Å) Ga–P bond lengths. P3- is bonded to four equivalent Ga3+ atoms to form corner-sharing PGa4 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnBi by Materials Project

ZnBi is SC16 CuCl, stable at 5GPa structured and crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Zn is bonded in a 5-coordinate geometry to one Zn and four equivalent Bi atoms. The Zn–Zn bond length is 2.77 Å. There are a spread of Zn–Bi bond distances ranging from 2.80–3.03 Å. Bi is bonded in a 5-coordinate geometry to four equivalent Zn and one Bi atom. The Bi–Bi bond length is 3.05 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AlAs by Materials Project

AlAs is SC16 CuCl, stable at 5GPa structured and crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Al3+ is bonded to four equivalent As3- atoms to form corner-sharing AlAs4 tetrahedra. There are one shorter (2.44 Å) and three longer (2.53 Å) Al–As bond lengths. As3- is bonded to four equivalent Al3+ atoms to form corner-sharing AsAl4 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaNb2CuClO7 by Materials Project

(CuCl)LaNb2O7 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. La3+ is bonded to twelve O2- atoms to form a mixture of face and corner-sharing LaO12 cuboctahedra. There are a spread of La–O bond distances ranging from 2.67–2.80 Å. Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.82–2.25 Å. Cu2+ is bonded in a distorted see-saw-like geometry to two equivalent O2- and two equivalent Cl1- atoms. Both Cu–O bond lengths are 1.86 Å. Both Cu–Cl bond lengths are 2.34 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent La3+ and two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent La3+ and two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded to four equivalent La3+ and two equivalent Nb5+ atoms to form a mixture of distorted edge and corner-sharing OLa4Nb2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth O2- site, O2- is bonded in a linear geometry to one Nb5+ and one Cu2+ atom. Cl1- is bonded in a bent 120 degrees geometry to two equivalent Cu2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SnSb by Materials Project

SnSb is SC16 CuCl, stable at 5GPa-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Sn2+ is bonded to four equivalent Sb2- atoms to form corner-sharing SnSb4 trigonal pyramids. There are one shorter (2.90 Å) and three longer (2.98 Å) Sn–Sb bond lengths. Sb2- is bonded to four equivalent Sn2+ atoms to form corner-sharing SbSn4 trigonal pyramids.

36 MATERIALS SCIENCE↗