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At least 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CaMg(SiO)2 by Materials Project

CaMg(SiO)2 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of two CaMg(SiO)2 ribbons oriented in the (0, 0, 1) direction. Ca2+ is bonded in a 2-coordinate geometry to two equivalent O2- atoms. Both Ca–O bond lengths are 2.36 Å. Mg2+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. There are two shorter (1.99 Å) and two longer (2.04 Å) Mg–O bond lengths. Si is bonded in a single-bond geometry to one O2- atom. The Si–O bond length is 1.70 Å. O2- is bonded to one Ca2+, two equivalent Mg2+, and one Si atom to form a mixture of distorted edge and corner-sharing OCaMg2Si trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaMg(B3O11)2 by Materials Project

CaMg(B3O11)2 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two CaMg(B3O11)2 sheets oriented in the (1, 0, 0) direction. Ca is bonded in a 6-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.31–3.03 Å. Mg is bonded in a square co-planar geometry to four O atoms. There are two shorter (1.99 Å) and two longer (2.02 Å) Mg–O bond lengths. There are three inequivalent B sites. In the first B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.43–1.55 Å. In the second B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.36–1.39 Å. In the third B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.40–1.54 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.28 Å. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one Ca and one B atom. In the third O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Mg and one B atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and one O atom. The O–O bond length is 1.29 Å. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and two B atoms. In the eighth O site, O is bonded in a distorted single-bond geometry to one Ca and one B atom. In the ninth O site, O is bonded in a bent 120 degrees geometry to two O atoms. In the tenth O site, O is bonded in a single-bond geometry to one B atom. In the eleventh O site, O is bonded in a distorted bent 120 degrees geometry to one Mg and one B atom.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Topological electronic structure of YbMg 2 Bi 2 and CaMg 2 Bi 2

Zintl compounds have been extensively studied for their outstanding thermoelectric properties, but their electronic structure remains largely unexplored. Here, we present a detailed investigation of the electronic structure of the isostructural thermopower materials YbMg 2 Bi 2 and CaMg 2 Bi 2 using angle-resolved photoemission spectroscopy (ARPES) and density functional theory (DFT). The ARPES results show a significantly smaller Fermi surface and Fermi velocity in CaMg 2 Bi 2 than in YbMg 2 Bi 2 . Our ARPES results also reveal that in the case of YbMg 2 Bi 2 , Yb- 4 f states reside well below the Fermi level and likely have a negligible impact on transport properties. To properly model the position of 4f-states, as well as the overall electronic structure, a Hubbard U at the Yb sites and spin-orbit coupling (SOC) have to be included in the DFT calculations. The theoretical results reveal that both materials belong to a Z 2 topological class and host topological surface states around EF. Due to the intrinsic hole doping, the topological states reside above the Fermi level, inaccessible by ARPES. Our results also suggest that in addition to SOC, vacancies and the resulting hole doping play an important role in the transport properties of these materials.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaMg(CO3)2 by Materials Project

CaMg(CO3)2 is Calcite-derived structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ca2+ is bonded to six equivalent O2- atoms to form CaO6 octahedra that share corners with six equivalent MgO6 octahedra. The corner-sharing octahedral tilt angles are 61°. All Ca–O bond lengths are 2.41 Å. Mg2+ is bonded to six equivalent O2- atoms to form MgO6 octahedra that share corners with six equivalent CaO6 octahedra. The corner-sharing octahedral tilt angles are 61°. All Mg–O bond lengths are 2.12 Å. C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.30 Å. O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Mg2+, and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaMg(SiO3)2 by Materials Project

CaMgSi2O6 is Esseneite structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six equivalent SiO4 tetrahedra and edges with two equivalent CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.29–2.48 Å. Mg2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.95 Å) and two longer (2.02 Å) Mg–O bond length. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent CaO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–66°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Mg2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ca2+, one Mg2+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaMg(SiO3)2 by Materials Project

CaMgSi2O6 is Esseneite structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.82 Å. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent SiO4 tetrahedra and edges with two equivalent MgO6 octahedra. There are four shorter (2.08 Å) and two longer (2.16 Å) Mg–O bond lengths. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent MgO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–58°. There are a spread of Si–O bond distances ranging from 1.61–1.70 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ca2+ and two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Ca2+, one Mg2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two equivalent Mg2+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaMg(SiO3)2 by Materials Project

CaMgSi2O6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca2+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.31–3.00 Å. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with three equivalent SiO4 tetrahedra, corners with two equivalent SiO5 trigonal bipyramids, edges with two equivalent MgO6 octahedra, and an edgeedge with one SiO5 trigonal bipyramid. There are a spread of Mg–O bond distances ranging from 1.94–2.19 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to five O2- atoms to form SiO5 trigonal bipyramids that share corners with two equivalent MgO6 octahedra, corners with two equivalent SiO5 trigonal bipyramids, an edgeedge with one MgO6 octahedra, and an edgeedge with one SiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 34–55°. There are a spread of Si–O bond distances ranging from 1.72–1.92 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent MgO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–62°. There are a spread of Si–O bond distances ranging from 1.59–1.70 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+, two equivalent Mg2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ca2+ and two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Mg2+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ca2+ and two equivalent Si4+ atoms. In the fifth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Ca2+, one Mg2+, and two equivalent Si4+ atoms. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+, two equivalent Mg2+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaMg by Materials Project

MgCa crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ca is bonded to six equivalent Ca and six equivalent Mg atoms to form a mixture of distorted corner, edge, and face-sharing CaCa6Mg6 cuboctahedra. All Ca–Ca bond lengths are 3.66 Å. All Ca–Mg bond lengths are 3.53 Å. Mg is bonded in a distorted hexagonal planar geometry to six equivalent Ca atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaMg by Materials Project

MgCa crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Ca is bonded to six equivalent Ca and six equivalent Mg atoms to form a mixture of distorted corner, edge, and face-sharing CaCa6Mg6 cuboctahedra. All Ca–Ca bond lengths are 3.67 Å. All Ca–Mg bond lengths are 3.52 Å. Mg is bonded in a 6-coordinate geometry to six equivalent Ca atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaMg by Materials Project

MgCa is beta-prime cadmium gold structured and crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. Ca is bonded to four equivalent Ca and eight equivalent Mg atoms to form a mixture of distorted edge, face, and corner-sharing CaCa4Mg8 cuboctahedra. There are two shorter (3.58 Å) and two longer (3.67 Å) Ca–Ca bond lengths. There are a spread of Ca–Mg bond distances ranging from 3.41–3.57 Å. Mg is bonded in a 8-coordinate geometry to eight equivalent Ca atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaMg by Materials Project

MgCa crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded to four equivalent Ca and eight Mg atoms to form distorted CaCa4Mg8 cuboctahedra that share corners with six equivalent CaCa4Mg8 cuboctahedra, edges with fourteen CaCa4Mg8 cuboctahedra, and faces with eight equivalent CaCa5Mg7 cuboctahedra. There are two shorter (3.62 Å) and two longer (3.69 Å) Ca–Ca bond lengths. There are a spread of Ca–Mg bond distances ranging from 3.42–3.70 Å. In the second Ca site, Ca is bonded to five Ca and seven Mg atoms to form distorted CaCa5Mg7 cuboctahedra that share corners with twelve equivalent CaCa5Mg7 cuboctahedra, edges with ten CaCa4Mg8 cuboctahedra, and faces with eight CaCa4Mg8 cuboctahedra. There are one shorter (3.49 Å) and two longer (3.58 Å) Ca–Ca bond lengths. There are a spread of Ca–Mg bond distances ranging from 3.45–3.64 Å. There are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 7-coordinate geometry to seven Ca atoms. In the second Mg site, Mg is bonded in a 8-coordinate geometry to eight Ca atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaMg by Materials Project

MgCa crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded to five Ca and five Mg atoms to form distorted CaCa5Mg5 cuboctahedra that share corners with twelve CaCa5Mg5 cuboctahedra, an edgeedge with one CaCa5Mg7 cuboctahedra, and faces with five CaCa5Mg5 cuboctahedra. There are a spread of Ca–Ca bond distances ranging from 3.58–3.85 Å. There are a spread of Ca–Mg bond distances ranging from 3.44–3.48 Å. In the second Ca site, Ca is bonded in a 12-coordinate geometry to six Ca and six Mg atoms. There are two shorter (3.58 Å) and one longer (3.82 Å) Ca–Ca bond lengths. There are a spread of Ca–Mg bond distances ranging from 3.49–3.71 Å. In the third Ca site, Ca is bonded to five Ca and seven Mg atoms to form a mixture of distorted corner, edge, and face-sharing CaCa5Mg7 cuboctahedra. Both Ca–Ca bond lengths are 3.58 Å. There are a spread of Ca–Mg bond distances ranging from 3.40–3.84 Å. There are three inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to seven Ca and three Mg atoms. There are one shorter (3.21 Å) and two longer (3.34 Å) Mg–Mg bond lengths. In the second Mg site, Mg is bonded in a 9-coordinate geometry to six Ca and three Mg atoms. Both Mg–Mg bond lengths are 3.31 Å. In the third Mg site, Mg is bonded in a 9-coordinate geometry to five Ca and four Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaMg by Materials Project

MgCa crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded to twelve Ca atoms to form a mixture of edge, face, and corner-sharing CaCa12 cuboctahedra. There are six shorter (3.69 Å) and six longer (3.89 Å) Ca–Ca bond lengths. In the second Ca site, Ca is bonded to three equivalent Ca and three equivalent Mg atoms to form distorted CaCa3Mg3 cuboctahedra that share corners with twelve CaCa12 cuboctahedra, edges with twelve CaCa12 cuboctahedra, and a faceface with one CaCa3Mg3 cuboctahedra. All Ca–Mg bond lengths are 3.47 Å. There are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 6-coordinate geometry to three equivalent Ca and three equivalent Mg atoms. All Mg–Mg bond lengths are 3.20 Å. In the second Mg site, Mg is bonded in a 6-coordinate geometry to six equivalent Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaMg by Materials Project

MgCa 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 Mg atoms. There are a spread of Ca–Mg bond distances ranging from 3.42–3.46 Å. Mg is bonded in a body-centered cubic geometry to eight equivalent Ca atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaMg by Materials Project

MgCa crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ca is bonded in a 7-coordinate geometry to seven equivalent Mg atoms. There are a spread of Ca–Mg bond distances ranging from 3.46–3.53 Å. Mg is bonded in a 9-coordinate geometry to seven equivalent Ca and two equivalent Mg atoms. Both Mg–Mg bond lengths are 3.17 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaMg by Materials Project

MgCa crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Ca is bonded to nine equivalent Ca and three equivalent Mg atoms to form a mixture of distorted corner, edge, and face-sharing CaCa9Mg3 cuboctahedra. There are six shorter (3.64 Å) and three longer (3.86 Å) Ca–Ca bond lengths. All Ca–Mg bond lengths are 3.48 Å. Mg is bonded in a 12-coordinate geometry to three equivalent Ca and three equivalent Mg atoms. All Mg–Mg bond lengths are 3.30 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaMg by Materials Project

MgCa 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 Mg atoms. There are a spread of Ca–Mg bond distances ranging from 3.43–3.45 Å. Mg is bonded in a body-centered cubic geometry to eight equivalent Ca atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaMg by Materials Project

MgCa crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded to six Ca and six Mg atoms to form distorted CaCa6Mg6 cuboctahedra that share corners with twelve CaCa6Mg6 cuboctahedra, edges with nine CaCa5Mg7 cuboctahedra, and faces with eight CaCa6Mg6 cuboctahedra. There are a spread of Ca–Ca bond distances ranging from 3.64–3.75 Å. There are a spread of Ca–Mg bond distances ranging from 3.42–3.80 Å. In the second Ca site, Ca is bonded to five Ca and seven Mg atoms to form distorted CaCa5Mg7 cuboctahedra that share corners with six equivalent CaCa5Mg7 cuboctahedra, edges with ten CaCa6Mg6 cuboctahedra, and faces with nine CaCa6Mg6 cuboctahedra. There are one shorter (3.50 Å) and two longer (3.64 Å) Ca–Ca bond lengths. There are a spread of Ca–Mg bond distances ranging from 3.49–3.64 Å. In the third Ca site, Ca is bonded to five Ca and seven Mg atoms to form a mixture of distorted corner, edge, and face-sharing CaCa5Mg7 cuboctahedra. Both Ca–Ca bond lengths are 3.64 Å. There are a spread of Ca–Mg bond distances ranging from 3.43–3.71 Å. There are three inequivalent Mg sites. In the first Mg site, Mg is bonded in a 9-coordinate geometry to seven Ca and two equivalent Mg atoms. Both Mg–Mg bond lengths are 3.42 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to six Ca and two equivalent Mg atoms. In the third Mg site, Mg is bonded in a 9-coordinate geometry to seven Ca atoms.

36 MATERIALS SCIENCE↗