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11 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CaZn2 by Materials Project

CaZn2 is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ca is bonded in a 12-coordinate geometry to twelve Zn atoms. There are a spread of Ca–Zn bond distances ranging from 3.17–3.30 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded to six equivalent Ca and six equivalent Zn atoms to form a mixture of corner, edge, and face-sharing ZnCa6Zn6 cuboctahedra. All Zn–Zn bond lengths are 2.75 Å. In the second Zn site, Zn is bonded to six equivalent Ca and six Zn atoms to form a mixture of corner, edge, and face-sharing ZnCa6Zn6 cuboctahedra. There are two shorter (2.82 Å) and two longer (2.83 Å) Zn–Zn bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaZn2 by Materials Project

CaZn2 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Ca is bonded in a 12-coordinate geometry to twelve equivalent Zn atoms. There are a spread of Ca–Zn bond distances ranging from 3.14–3.36 Å. Zn is bonded in a 10-coordinate geometry to six equivalent Ca and four equivalent Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.64–2.78 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaZn5 by Materials Project

CaZn5 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Ca is bonded in a 6-coordinate geometry to eighteen Zn atoms. There are six shorter (3.12 Å) and twelve longer (3.44 Å) Ca–Zn bond lengths. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded to four equivalent Ca and eight Zn atoms to form a mixture of face, edge, and corner-sharing ZnCa4Zn8 cuboctahedra. There are four shorter (2.64 Å) and four longer (2.70 Å) Zn–Zn bond lengths. In the second Zn site, Zn is bonded in a 12-coordinate geometry to three equivalent Ca and six equivalent Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaZn11 by Materials Project

CaZn11 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Ca is bonded in a 8-coordinate geometry to eighteen Zn atoms. There are a spread of Ca–Zn bond distances ranging from 3.29–3.43 Å. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded in a 2-coordinate geometry to two equivalent Ca and twelve Zn atoms. There are four shorter (2.81 Å) and eight longer (2.89 Å) Zn–Zn bond lengths. In the second Zn site, Zn is bonded to two equivalent Ca and ten Zn atoms to form a mixture of distorted face, edge, and corner-sharing ZnCa2Zn10 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.60–2.98 Å. In the third Zn site, Zn is bonded in a distorted q6 geometry to ten Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca5Zn3 by Materials Project

Ca5Zn3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a square co-planar geometry to four equivalent Zn atoms. All Ca–Zn bond lengths are 3.16 Å. In the second Ca site, Ca is bonded to five Zn atoms to form a mixture of distorted edge, face, and corner-sharing CaZn5 trigonal bipyramids. There are a spread of Ca–Zn bond distances ranging from 3.22–3.33 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded in a 8-coordinate geometry to eight equivalent Ca atoms. In the second Zn site, Zn is bonded in a 9-coordinate geometry to eight Ca and one Zn atom. The Zn–Zn bond length is 2.62 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaZn by Materials Project

CaZn crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ca is bonded in a 7-coordinate geometry to seven equivalent Zn atoms. There are a spread of Ca–Zn bond distances ranging from 3.20–3.31 Å. Zn is bonded in a 9-coordinate geometry to seven equivalent Ca and two equivalent Zn atoms. Both Zn–Zn bond lengths are 2.63 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3Zn by Materials Project

Ca3Zn crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two Ca3Zn sheets oriented in the (0, 1, 0) direction. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a distorted L-shaped geometry to two equivalent Zn atoms. Both Ca–Zn bond lengths are 3.13 Å. In the second Ca site, Ca is bonded in a 3-coordinate geometry to three equivalent Zn atoms. There are two shorter (3.16 Å) and one longer (3.44 Å) Ca–Zn bond lengths. Zn is bonded in a 8-coordinate geometry to eight Ca atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaZn13 by Materials Project

CaZn13 crystallizes in the cubic Fm-3c space group. The structure is three-dimensional. Ca is bonded in a 1-coordinate geometry to twenty-four equivalent Zn atoms. All Ca–Zn bond lengths are 3.55 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded in a 12-coordinate geometry to two equivalent Ca and ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.54–2.96 Å. In the second Zn site, Zn is bonded in a cuboctahedral geometry to twelve equivalent Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaZn by Materials Project

CaZn is Tetraauricupride structured and crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. Ca is bonded in a body-centered cubic geometry to eight equivalent Zn atoms. There are a spread of Ca–Zn bond distances ranging from 3.17–3.23 Å. Zn is bonded in a body-centered cubic geometry to eight equivalent Ca atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaZn by Materials Project

CaZn is Tungsten Carbide structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Ca is bonded in a 6-coordinate geometry to six equivalent Zn atoms. All Ca–Zn bond lengths are 3.13 Å. Zn is bonded to six equivalent Ca atoms to form a mixture of distorted edge, face, and corner-sharing ZnCa6 pentagonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaZn by Materials Project

CaZn is Tungsten Carbide-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ca is bonded to six equivalent Zn atoms to form a mixture of distorted edge and corner-sharing CaZn6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ca–Zn bond lengths are 3.12 Å. Zn is bonded to six equivalent Ca atoms to form a mixture of distorted edge and corner-sharing ZnCa6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗