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At least 955 records · Page 53
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DOE OSTI2020

Materials Data on CdPd2O3 by Materials Project

Pd2CdO3 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Pd2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.11 Å) and two longer (2.31 Å) Pd–O bond lengths. Cd2+ is bonded to six O2- atoms to form corner-sharing CdO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.11 Å) and four longer (2.31 Å) Cd–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a square co-planar geometry to two equivalent Pd2+ and two equivalent Cd2+ atoms. In the second O2- site, O2- is bonded to four equivalent Pd2+ and two equivalent Cd2+ atoms to form corner-sharing OCd2Pd4 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd2MgSi2 by Materials Project

MgGd2Si2 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 2.90 Å. Gd3+ is bonded in a distorted hexagonal planar geometry to six equivalent Si4- atoms. There are two shorter (2.98 Å) and four longer (3.05 Å) Gd–Si bond lengths. Si4- is bonded in a 9-coordinate geometry to two equivalent Mg2+, six equivalent Gd3+, and one Si4- atom. The Si–Si bond length is 2.39 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er2MgSi2 by Materials Project

MgEr2Si2 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 2.84 Å. Er3+ is bonded in a distorted hexagonal planar geometry to six equivalent Si4- atoms. There are two shorter (2.92 Å) and four longer (3.01 Å) Er–Si bond lengths. Si4- is bonded in a 9-coordinate geometry to two equivalent Mg2+, six equivalent Er3+, and one Si4- atom. The Si–Si bond length is 2.39 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y2MgSi2 by Materials Project

MgY2Si2 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. Y3+ is bonded in a distorted hexagonal planar geometry to six equivalent Si4- atoms. There are two shorter (2.95 Å) and four longer (3.03 Å) Y–Si bond lengths. Si4- is bonded in a 9-coordinate geometry to two equivalent Mg2+, six equivalent Y3+, and one Si4- atom. The Si–Si bond length is 2.39 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd2MgSi2 by Materials Project

MgNd2Si2 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 2.97 Å. Nd3+ is bonded in a distorted hexagonal planar geometry to six equivalent Si4- atoms. There are two shorter (3.05 Å) and four longer (3.12 Å) Nd–Si bond lengths. Si4- is bonded in a 9-coordinate geometry to two equivalent Mg2+, six equivalent Nd3+, and one Si4- atom. The Si–Si bond length is 2.40 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2MgSi2 by Materials Project

MgLa2Si2 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 3.04 Å. La3+ is bonded in a distorted hexagonal planar geometry to six equivalent Si4- atoms. There are two shorter (3.14 Å) and four longer (3.18 Å) La–Si bond lengths. Si4- is bonded in a 9-coordinate geometry to two equivalent Mg2+, six equivalent La3+, and one Si4- atom. The Si–Si bond length is 2.40 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho2MgSi2 by Materials Project

MgHo2Si2 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 2.85 Å. Ho3+ is bonded in a distorted hexagonal planar geometry to six equivalent Si4- atoms. There are two shorter (2.93 Å) and four longer (3.01 Å) Ho–Si bond lengths. Si4- is bonded in a 9-coordinate geometry to two equivalent Mg2+, six equivalent Ho3+, and one Si4- atom. The Si–Si bond length is 2.38 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr2MgSi2 by Materials Project

MgPr2Si2 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 2.99 Å. Pr3+ is bonded in a distorted hexagonal planar geometry to six equivalent Si4- atoms. There are two shorter (3.08 Å) and four longer (3.15 Å) Pr–Si bond lengths. Si4- is bonded in a 9-coordinate geometry to two equivalent Mg2+, six equivalent Pr3+, and one Si4- atom. The Si–Si bond length is 2.41 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb2MgSi2 by Materials Project

MgTb2Si2 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 2.89 Å. Tb3+ is bonded in a distorted hexagonal planar geometry to six equivalent Si4- atoms. There are two shorter (2.96 Å) and four longer (3.04 Å) Tb–Si bond lengths. Si4- is bonded in a 9-coordinate geometry to two equivalent Mg2+, six equivalent Tb3+, and one Si4- atom. The Si–Si bond length is 2.39 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm2MgSi2 by Materials Project

MgSm2Si2 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 2.93 Å. Sm3+ is bonded in a distorted hexagonal planar geometry to six equivalent Si4- atoms. There are two shorter (3.02 Å) and four longer (3.08 Å) Sm–Si bond lengths. Si4- is bonded in a 9-coordinate geometry to two equivalent Mg2+, six equivalent Sm3+, and one Si4- atom. The Si–Si bond length is 2.40 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrAu5 by Materials Project

Au5Sr crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Sr2+ is bonded in a distorted hexagonal planar geometry to eighteen Au+0.40- atoms. There are six shorter (3.31 Å) and twelve longer (3.70 Å) Sr–Au bond lengths. There are two inequivalent Au+0.40- sites. In the first Au+0.40- site, Au+0.40- is bonded in a 3-coordinate geometry to three equivalent Sr2+ and six equivalent Au+0.40- atoms. All Au–Au bond lengths are 2.86 Å. In the second Au+0.40- site, Au+0.40- is bonded to four equivalent Sr2+ and eight Au+0.40- atoms to form a mixture of corner, edge, and face-sharing AuSr4Au8 cuboctahedra. All Au–Au bond lengths are 2.86 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaPt5 by Materials Project

CaPt5 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Ca2+ is bonded in a distorted hexagonal planar geometry to eighteen Pt+0.40- atoms. There are six shorter (3.12 Å) and twelve longer (3.49 Å) Ca–Pt bond lengths. There are two inequivalent Pt+0.40- sites. In the first Pt+0.40- site, Pt+0.40- is bonded in a 3-coordinate geometry to three equivalent Ca2+ and six equivalent Pt+0.40- atoms. All Pt–Pt bond lengths are 2.71 Å. In the second Pt+0.40- site, Pt+0.40- is bonded to four equivalent Ca2+ and eight Pt+0.40- atoms to form a mixture of face, edge, and corner-sharing PtCa4Pt8 cuboctahedra. All Pt–Pt bond lengths are 2.70 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CePt5 by Materials Project

CePt5 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Ce3+ is bonded in a distorted hexagonal planar geometry to eighteen Pt+0.60- atoms. There are six shorter (3.11 Å) and twelve longer (3.49 Å) Ce–Pt bond lengths. There are two inequivalent Pt+0.60- sites. In the first Pt+0.60- site, Pt+0.60- is bonded in a 3-coordinate geometry to three equivalent Ce3+ and six equivalent Pt+0.60- atoms. All Pt–Pt bond lengths are 2.72 Å. In the second Pt+0.60- site, Pt+0.60- is bonded to four equivalent Ce3+ and eight Pt+0.60- atoms to form a mixture of face, edge, and corner-sharing PtCe4Pt8 cuboctahedra. All Pt–Pt bond lengths are 2.69 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuBr by Materials Project

CuBr is Boron Nitride-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is two-dimensional and consists of two CuBr sheets oriented in the (0, 0, 1) direction. Cu1+ is bonded in a trigonal planar geometry to three equivalent Br1- atoms. All Cu–Br bond lengths are 2.39 Å. Br1- is bonded in a trigonal planar geometry to three equivalent Cu1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PuPt5 by Materials Project

PuPt5 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Pu6+ is bonded in a distorted hexagonal planar geometry to eighteen Pt+1.20- atoms. There are six shorter (3.08 Å) and twelve longer (3.48 Å) Pu–Pt bond lengths. There are two inequivalent Pt+1.20- sites. In the first Pt+1.20- site, Pt+1.20- is bonded to four equivalent Pu6+ and eight Pt+1.20- atoms to form a mixture of corner, edge, and face-sharing PtPu4Pt8 cuboctahedra. There are four shorter (2.67 Å) and four longer (2.71 Å) Pt–Pt bond lengths. In the second Pt+1.20- site, Pt+1.20- is bonded in a 12-coordinate geometry to three equivalent Pu6+ and nine Pt+1.20- atoms. All Pt–Pt bond lengths are 3.08 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErPt5 by Materials Project

ErPt5 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Er3+ is bonded in a distorted hexagonal planar geometry to eighteen Pt+0.60- atoms. There are six shorter (3.08 Å) and twelve longer (3.48 Å) Er–Pt bond lengths. There are two inequivalent Pt+0.60- sites. In the first Pt+0.60- site, Pt+0.60- is bonded to four equivalent Er3+ and eight Pt+0.60- atoms to form a mixture of face, edge, and corner-sharing PtEr4Pt8 cuboctahedra. There are four shorter (2.67 Å) and four longer (2.72 Å) Pt–Pt bond lengths. In the second Pt+0.60- site, Pt+0.60- is bonded in a 12-coordinate geometry to three equivalent Er3+ and nine Pt+0.60- atoms. All Pt–Pt bond lengths are 3.08 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on C by Materials Project

C crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three C sheets oriented in the (0, 0, 1) direction. there are six inequivalent C sites. In the first C site, C is bonded in a trigonal planar geometry to three C atoms. There are a spread of C–C bond distances ranging from 1.41–1.45 Å. In the second C site, C is bonded in a trigonal planar geometry to three C atoms. There is one shorter (1.36 Å) and two longer (1.52 Å) C–C bond length. In the third C site, C is bonded to four C atoms to form a mixture of corner and edge-sharing CC4 tetrahedra. There is one shorter (1.51 Å) and two longer (1.60 Å) C–C bond length. In the fourth C site, C is bonded in a trigonal planar geometry to three C atoms. There is one shorter (1.39 Å) and one longer (1.48 Å) C–C bond length. In the fifth C site, C is bonded in a trigonal planar geometry to three C atoms. The C–C bond length is 1.42 Å. In the sixth C site, C is bonded in a trigonal planar geometry to three C atoms.

36 MATERIALS SCIENCE↗