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At least 937 records · Page 52
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DOE OSTI2020

Materials Data on CaGaGeH by Materials Project

CaGaGeH crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Ca is bonded in a distorted trigonal planar geometry to three equivalent Ge and three equivalent H atoms. All Ca–Ge bond lengths are 3.15 Å. All Ca–H bond lengths are 2.42 Å. Ga is bonded in a distorted single-bond geometry to three equivalent Ge and one H atom. All Ga–Ge bond lengths are 2.49 Å. The Ga–H bond length is 1.75 Å. Ge is bonded in a 6-coordinate geometry to three equivalent Ca and three equivalent Ga atoms. H is bonded to three equivalent Ca and one Ga atom to form corner-sharing HCa3Ga trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaGaSiH by Materials Project

CaGaSiH crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Ca2+ is bonded in a distorted trigonal planar geometry to three equivalent Si4- and three equivalent H1- atoms. All Ca–Si bond lengths are 3.14 Å. All Ca–H bond lengths are 2.39 Å. Ga3+ is bonded in a distorted single-bond geometry to three equivalent Si4- and one H1- atom. All Ga–Si bond lengths are 2.43 Å. The Ga–H bond length is 1.75 Å. Si4- is bonded in a 6-coordinate geometry to three equivalent Ca2+ and three equivalent Ga3+ atoms. H1- is bonded to three equivalent Ca2+ and one Ga3+ atom to form corner-sharing HCa3Ga trigonal pyramids.

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DOE OSTI2020

Materials Data on K4Al3(SiO4)3 by Materials Project

K4Al3(SiO4)3 crystallizes in the cubic P-43n space group. The structure is three-dimensional. K is bonded in a distorted hexagonal planar geometry to six equivalent O atoms. There are three shorter (2.78 Å) and three longer (2.96 Å) K–O bond lengths. Al is bonded to four equivalent O atoms to form AlO4 tetrahedra that share corners with four equivalent SiO4 tetrahedra. All Al–O bond lengths are 1.76 Å. Si is bonded to four equivalent O atoms to form SiO4 tetrahedra that share corners with four equivalent AlO4 tetrahedra. All Si–O bond lengths are 1.64 Å. O is bonded in a distorted bent 150 degrees geometry to two equivalent K, one Al, and one Si atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CrPt4 by Materials Project

CrPt4 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Cr2+ is bonded in a distorted hexagonal planar geometry to six equivalent Pt+0.50- atoms. All Cr–Pt bond lengths are 2.61 Å. There are two inequivalent Pt+0.50- sites. In the first Pt+0.50- site, Pt+0.50- is bonded in a 12-coordinate geometry to three equivalent Cr2+ and three equivalent Pt+0.50- atoms. All Pt–Pt bond lengths are 2.88 Å. In the second Pt+0.50- site, Pt+0.50- is bonded to twelve Pt+0.50- atoms to form a mixture of corner, edge, and face-sharing PtPt12 cuboctahedra. There are six shorter (2.77 Å) and three longer (2.86 Å) Pt–Pt bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeNi5 by Materials Project

CeNi5 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Ce is bonded in a distorted hexagonal planar geometry to eighteen Ni atoms. There are six shorter (2.81 Å) and twelve longer (3.15 Å) Ce–Ni bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to four equivalent Ce and eight Ni atoms to form a mixture of face, edge, and corner-sharing NiCe4Ni8 cuboctahedra. There are four shorter (2.43 Å) and four longer (2.44 Å) Ni–Ni bond lengths. In the second Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Ce and nine Ni atoms. All Ni–Ni bond lengths are 2.81 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeIr5 by Materials Project

CeIr5 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Ce is bonded in a distorted hexagonal planar geometry to eighteen Ir atoms. There are six shorter (3.06 Å) and twelve longer (3.43 Å) Ce–Ir bond lengths. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 12-coordinate geometry to three equivalent Ce and nine Ir atoms. There are six shorter (2.66 Å) and three longer (3.06 Å) Ir–Ir bond lengths. In the second Ir site, Ir is bonded to four equivalent Ce and eight Ir atoms to form a mixture of corner, edge, and face-sharing IrCe4Ir8 cuboctahedra. All Ir–Ir bond lengths are 2.65 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on EuAu5 by Materials Project

EuAu5 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Eu3+ is bonded in a distorted hexagonal planar geometry to eighteen Au+0.60- atoms. There are six shorter (3.29 Å) and twelve longer (3.70 Å) Eu–Au bond lengths. There are two inequivalent Au+0.60- sites. In the first Au+0.60- site, Au+0.60- is bonded to four equivalent Eu3+ and eight Au+0.60- atoms to form a mixture of edge, corner, and face-sharing AuEu4Au8 cuboctahedra. There are four shorter (2.85 Å) and four longer (2.88 Å) Au–Au bond lengths. In the second Au+0.60- site, Au+0.60- is bonded in a 3-coordinate geometry to three equivalent Eu3+ and six equivalent Au+0.60- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2Hf2O7 by Materials Project

La2Hf2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. La3+ is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. All La–O bond lengths are 2.38 Å. Hf4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are six shorter (2.24 Å) and two longer (2.31 Å) Hf–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent La3+ and two equivalent Hf4+ atoms to form a mixture of edge and corner-sharing OLa2Hf2 tetrahedra. In the second O2- site, O2- is bonded to four equivalent Hf4+ atoms to form a mixture of edge and corner-sharing OHf4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2Zr2O7 by Materials Project

La2Zr2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. La3+ is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. All La–O bond lengths are 2.38 Å. Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are six shorter (2.28 Å) and two longer (2.33 Å) Zr–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent La3+ and two equivalent Zr4+ atoms to form a mixture of edge and corner-sharing OLa2Zr2 tetrahedra. In the second O2- site, O2- is bonded to four equivalent Zr4+ atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd2Zr2O7 by Materials Project

Nd2Zr2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Nd3+ is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. All Nd–O bond lengths are 2.35 Å. Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are six shorter (2.28 Å) and two longer (2.31 Å) Zr–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Nd3+ and two equivalent Zr4+ atoms to form a mixture of corner and edge-sharing ONd2Zr2 tetrahedra. In the second O2- site, O2- is bonded to four equivalent Zr4+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaAlSiH by Materials Project

CaAlSiH crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Ca2+ is bonded in a distorted trigonal planar geometry to three equivalent Si4- and three equivalent H1- atoms. All Ca–Si bond lengths are 3.14 Å. All Ca–H bond lengths are 2.42 Å. Al3+ is bonded in a distorted single-bond geometry to three equivalent Si4- and one H1- atom. All Al–Si bond lengths are 2.45 Å. The Al–H bond length is 1.75 Å. Si4- is bonded in a 6-coordinate geometry to three equivalent Ca2+ and three equivalent Al3+ atoms. H1- is bonded to three equivalent Ca2+ and one Al3+ atom to form distorted corner-sharing HCa3Al trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y2V2O7 by Materials Project

Y2V2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Y3+ is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. All Y–O bond lengths are 2.26 Å. V4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are six shorter (2.14 Å) and two longer (2.20 Å) V–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Y3+ and two equivalent V4+ atoms to form a mixture of corner and edge-sharing OY2V2 tetrahedra. In the second O2- site, O2- is bonded to four equivalent V4+ atoms to form a mixture of corner and edge-sharing OV4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeCo5 by Materials Project

CeCo5 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Ce is bonded in a distorted hexagonal planar geometry to eighteen Co atoms. There are six shorter (2.82 Å) and twelve longer (3.16 Å) Ce–Co bond lengths. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to three equivalent Ce and nine Co atoms. There are six shorter (2.46 Å) and three longer (2.82 Å) Co–Co bond lengths. In the second Co site, Co is bonded to four equivalent Ce and eight Co atoms to form a mixture of edge, corner, and face-sharing CoCe4Co8 cuboctahedra. All Co–Co bond lengths are 2.44 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaGaSnH by Materials Project

BaGaSnH crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Ba is bonded in a distorted trigonal planar geometry to three equivalent Sn and three equivalent H atoms. All Ba–Sn bond lengths are 3.64 Å. All Ba–H bond lengths are 2.71 Å. Ga is bonded in a distorted single-bond geometry to three equivalent Sn and one H atom. All Ga–Sn bond lengths are 2.75 Å. The Ga–H bond length is 1.75 Å. Sn is bonded in a 6-coordinate geometry to three equivalent Ba and three equivalent Ga atoms. H is bonded to three equivalent Ba and one Ga atom to form distorted corner-sharing HBa3Ga trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm2Mo2O7 by Materials Project

Sm2Mo2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Sm3+ is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. All Sm–O bond lengths are 2.32 Å. Mo4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are six shorter (2.22 Å) and two longer (2.27 Å) Mo–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sm3+ and two equivalent Mo4+ atoms to form a mixture of edge and corner-sharing OSm2Mo2 tetrahedra. In the second O2- site, O2- is bonded to four equivalent Mo4+ atoms to form a mixture of edge and corner-sharing OMo4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb2MgSi2 by Materials Project

MgYb2Si2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Mg2+ is bonded in a square co-planar geometry to four equivalent Si4- atoms. All Mg–Si bond lengths are 2.87 Å. Yb3+ is bonded in a distorted hexagonal planar geometry to six equivalent Si4- atoms. There are two shorter (3.09 Å) and four longer (3.10 Å) Yb–Si bond lengths. Si4- is bonded in a 9-coordinate geometry to two equivalent Mg2+, six equivalent Yb3+, and one Si4- atom. The Si–Si bond length is 2.40 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on P2Pd by Materials Project

PdP2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Pd4+ is bonded in a square co-planar geometry to four equivalent P2- atoms. All Pd–P bond lengths are 2.36 Å. P2- is bonded to two equivalent Pd4+ and two equivalent P2- atoms to form corner-sharing PP2Pd2 tetrahedra. There are one shorter (2.22 Å) and one longer (2.24 Å) P–P bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy2MgSi2 by Materials Project

MgDy2Si2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Mg2+ is bonded in a square co-planar geometry to four equivalent Si4- atoms. All Mg–Si bond lengths are 2.86 Å. Dy3+ is bonded in a distorted hexagonal planar geometry to six equivalent Si4- atoms. There are two shorter (2.95 Å) and four longer (3.02 Å) Dy–Si bond lengths. Si4- is bonded in a 9-coordinate geometry to two equivalent Mg2+, six equivalent Dy3+, and one Si4- atom. The Si–Si bond length is 2.39 Å.

36 MATERIALS SCIENCE↗