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At least 1,081 records · Page 60
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DOE OSTI2020

Materials Data on Sm10S19 by Materials Project

Sm10S19 crystallizes in the tetragonal P4_2/n space group. The structure is three-dimensional. there are three inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight S+1.58- atoms. There are a spread of Sm–S bond distances ranging from 2.83–3.07 Å. In the second Sm3+ site, Sm3+ is bonded in a 9-coordinate geometry to nine S+1.58- atoms. There are a spread of Sm–S bond distances ranging from 2.87–3.13 Å. In the third Sm3+ site, Sm3+ is bonded in a 9-coordinate geometry to nine S+1.58- atoms. There are a spread of Sm–S bond distances ranging from 2.86–2.95 Å. There are six inequivalent S+1.58- sites. In the first S+1.58- site, S+1.58- is bonded to five Sm3+ atoms to form a mixture of distorted corner and edge-sharing SSm5 trigonal bipyramids. In the second S+1.58- site, S+1.58- is bonded in a 5-coordinate geometry to five Sm3+ atoms. In the third S+1.58- site, S+1.58- is bonded to five Sm3+ atoms to form a mixture of distorted corner and edge-sharing SSm5 trigonal bipyramids. In the fourth S+1.58- site, S+1.58- is bonded in a 4-coordinate geometry to four equivalent Sm3+ atoms. In the fifth S+1.58- site, S+1.58- is bonded in a 5-coordinate geometry to four Sm3+ and one S+1.58- atom. The S–S bond length is 2.17 Å. In the sixth S+1.58- site, S+1.58- is bonded in a 5-coordinate geometry to four Sm3+ and one S+1.58- atom.

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DOE OSTI2020

Materials Data on ErTl by Materials Project

ErTl is Tetraauricupride structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Er is bonded in a distorted body-centered cubic geometry to eight equivalent Tl atoms. All Er–Tl bond lengths are 3.29 Å. Tl is bonded in a distorted body-centered cubic geometry to eight equivalent Er atoms.

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DOE OSTI2020

Materials Data on RbAuO by Materials Project

RbAuO crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Rb1+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. There are two shorter (2.92 Å) and two longer (2.98 Å) Rb–O bond lengths. Au1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Au–O bond lengths are 2.06 Å. O2- is bonded to four equivalent Rb1+ and two equivalent Au1+ atoms to form a mixture of edge and corner-sharing ORb4Au2 octahedra. The corner-sharing octahedra tilt angles range from 4–8°.

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DOE OSTI2020

Materials Data on CdSe by Materials Project

CdSe is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cd2+ is bonded to six equivalent Se2- atoms to form a mixture of edge and corner-sharing CdSe6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Cd–Se bond lengths are 2.87 Å. Se2- is bonded to six equivalent Cd2+ atoms to form a mixture of edge and corner-sharing SeCd6 octahedra. The corner-sharing octahedral tilt angles are 0°.

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DOE OSTI2020

Materials Data on SrMg2N2 by Materials Project

SrMg2N2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Sr2+ is bonded to six equivalent N3- atoms to form SrN6 octahedra that share corners with twelve equivalent MgN4 tetrahedra, edges with six equivalent SrN6 octahedra, and edges with six equivalent MgN4 tetrahedra. All Sr–N bond lengths are 2.76 Å. Mg2+ is bonded to four equivalent N3- atoms to form MgN4 tetrahedra that share corners with six equivalent SrN6 octahedra, corners with six equivalent MgN4 tetrahedra, edges with three equivalent SrN6 octahedra, and edges with three equivalent MgN4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–50°. There are three shorter (2.18 Å) and one longer (2.25 Å) Mg–N bond lengths. N3- is bonded in a 7-coordinate geometry to three equivalent Sr2+ and four equivalent Mg2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbBSe3 by Materials Project

RbBSe3 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four rubidium molecules and two BSe3 ribbons oriented in the (1, 0, 0) direction. In each BSe3 ribbon, B3- is bonded to four Se+0.67+ atoms to form corner-sharing BSe4 tetrahedra. There are two shorter (2.06 Å) and two longer (2.09 Å) B–Se bond lengths. There are three inequivalent Se+0.67+ sites. In the first Se+0.67+ site, Se+0.67+ is bonded in a single-bond geometry to one B3- atom. In the second Se+0.67+ site, Se+0.67+ is bonded in a water-like geometry to two equivalent B3- atoms. In the third Se+0.67+ site, Se+0.67+ is bonded in a single-bond geometry to one B3- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg(C2N3)2 by Materials Project

Mg(C2N3)2 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Mg2+ is bonded in an octahedral geometry to six N3- atoms. There are four shorter (2.13 Å) and two longer (2.31 Å) Mg–N bond lengths. C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.17 Å) and one longer (1.31 Å) C–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to one Mg2+ and two equivalent C4+ atoms. In the second N3- site, N3- is bonded in a linear geometry to one Mg2+ and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3TlN by Materials Project

TlNCa3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ca is bonded in a linear geometry to four equivalent Tl and two equivalent N atoms. All Ca–Tl bond lengths are 3.50 Å. Both Ca–N bond lengths are 2.48 Å. Tl is bonded to twelve equivalent Ca atoms to form TlCa12 cuboctahedra that share corners with twelve equivalent TlCa12 cuboctahedra, faces with six equivalent TlCa12 cuboctahedra, and faces with eight equivalent NCa6 octahedra. N is bonded to six equivalent Ca atoms to form NCa6 octahedra that share corners with six equivalent NCa6 octahedra and faces with eight equivalent TlCa12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.

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DOE OSTI2020

Materials Data on Sr2LiReN4 by Materials Project

LiSr2ReN4 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Li1+ is bonded to four N3- atoms to form LiN4 tetrahedra that share corners with four equivalent ReN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.01–2.33 Å. There are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight N3- atoms. There are a spread of Sr–N bond distances ranging from 2.63–3.08 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight N3- atoms. There are a spread of Sr–N bond distances ranging from 2.69–3.05 Å. Re7+ is bonded to four N3- atoms to form ReN4 tetrahedra that share corners with four equivalent LiN4 tetrahedra. There are a spread of Re–N bond distances ranging from 1.83–1.86 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded to one Li1+, four Sr2+, and one Re7+ atom to form a mixture of distorted edge, face, and corner-sharing NSr4LiRe octahedra. The corner-sharing octahedra tilt angles range from 62–73°. In the second N3- site, N3- is bonded in a 6-coordinate geometry to one Li1+, four Sr2+, and one Re7+ atom. In the third N3- site, N3- is bonded in a 2-coordinate geometry to one Li1+, four Sr2+, and one Re7+ atom.

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DOE OSTI2020

Materials Data on La3(NbN3)2 by Materials Project

La3(NbN3)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a body-centered cubic geometry to eight equivalent N3- atoms. All La–N bond lengths are 2.67 Å. In the second La3+ site, La3+ is bonded in a 1-coordinate geometry to nine N3- atoms. There are a spread of La–N bond distances ranging from 2.44–2.93 Å. Nb+4.50+ is bonded to five N3- atoms to form corner-sharing NbN5 square pyramids. There are one shorter (1.96 Å) and four longer (2.08 Å) Nb–N bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to four La3+ and two equivalent Nb+4.50+ atoms to form a mixture of distorted corner, edge, and face-sharing NLa4Nb2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the second N3- site, N3- is bonded in a 6-coordinate geometry to five equivalent La3+ and one Nb+4.50+ atom.

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DOE OSTI2020

Materials Data on Tb2O3 by Materials Project

Tb2O3 is Corundum-like structured and crystallizes in the cubic Ia-3 space group. The structure is three-dimensional. there are two inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded to six equivalent O2- atoms to form a mixture of distorted edge and corner-sharing TbO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Tb–O bond distances ranging from 2.28–2.37 Å. In the second Tb3+ site, Tb3+ is bonded to six equivalent O2- atoms to form a mixture of edge and corner-sharing TbO6 octahedra. The corner-sharing octahedral tilt angles are 56°. All Tb–O bond lengths are 2.31 Å. O2- is bonded to four Tb3+ atoms to form a mixture of distorted edge and corner-sharing OTb4 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm3AuO6 by Materials Project

Sm3AuO6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.28–2.63 Å. In the second Sm3+ site, Sm3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are four shorter (2.37 Å) and two longer (2.38 Å) Sm–O bond lengths. Au3+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.03 Å) and two longer (2.05 Å) Au–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Sm3+ and one Au3+ atom to form a mixture of distorted corner and edge-sharing OSm3Au trigonal pyramids. In the second O2- site, O2- is bonded to four Sm3+ atoms to form a mixture of corner and edge-sharing OSm4 tetrahedra. In the third O2- site, O2- is bonded to three Sm3+ and one Au3+ atom to form OSm3Au tetrahedra that share corners with eight OSm3Au tetrahedra, corners with four equivalent OSm3Au trigonal pyramids, edges with two equivalent OSm4 tetrahedra, and edges with two equivalent OSm3Au trigonal pyramids.

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DOE OSTI2020

Materials Data on SrN2 by Materials Project

SrN2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sr2+ is bonded in a distorted q4 geometry to ten equivalent N1- atoms. There are two shorter (2.52 Å) and eight longer (2.80 Å) Sr–N bond lengths. N1- is bonded in a 2-coordinate geometry to five equivalent Sr2+ and one N1- atom. The N–N bond length is 1.25 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu3BC3 by Materials Project

Lu3BC3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to five C4- atoms to form LuC5 square pyramids that share corners with five equivalent LuC5 square pyramids, edges with four equivalent LuC6 octahedra, and edges with four equivalent LuC5 square pyramids. There are a spread of Lu–C bond distances ranging from 2.29–2.58 Å. In the second Lu3+ site, Lu3+ is bonded to six C4- atoms to form LuC6 octahedra that share corners with four equivalent LuC6 octahedra, edges with four equivalent LuC6 octahedra, and edges with eight equivalent LuC5 square pyramids. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Lu–C bond distances ranging from 2.47–2.55 Å. B3+ is bonded in a linear geometry to two equivalent C4- atoms. Both B–C bond lengths are 1.46 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded in a 6-coordinate geometry to five Lu3+ and one B3+ atom. In the second C4- site, C4- is bonded to six Lu3+ atoms to form a mixture of edge and corner-sharing CLu6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°.

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DOE OSTI2020

Materials Data on YbSiIr by Materials Project

YbIrSi crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Yb is bonded in a 9-coordinate geometry to four equivalent Ir and six equivalent Si atoms. There are a spread of Yb–Ir bond distances ranging from 2.95–3.01 Å. There are a spread of Yb–Si bond distances ranging from 2.97–3.31 Å. Ir is bonded in a 8-coordinate geometry to four equivalent Yb and four equivalent Si atoms. There are a spread of Ir–Si bond distances ranging from 2.44–2.52 Å. Si is bonded in a 10-coordinate geometry to six equivalent Yb and four equivalent Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al3Ni2 by Materials Project

Al3Ni2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Ni is bonded in a body-centered cubic geometry to eight Al atoms. There are a spread of Ni–Al bond distances ranging from 2.44–2.54 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 6-coordinate geometry to six equivalent Ni atoms. In the second Al site, Al is bonded in a 5-coordinate geometry to five equivalent Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaPN2 by Materials Project

NaPN2 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Na1+ is bonded in a 4-coordinate geometry to four equivalent N3- atoms. All Na–N bond lengths are 2.42 Å. P5+ is bonded to four equivalent N3- atoms to form corner-sharing PN4 tetrahedra. All P–N bond lengths are 1.65 Å. N3- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two equivalent P5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr5NbN5 by Materials Project

Sr5NbN5 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to four N3- atoms to form distorted SrN4 trigonal pyramids that share corners with six equivalent SrN5 square pyramids, corners with two equivalent NbN4 tetrahedra, corners with two equivalent SrN5 trigonal bipyramids, corners with two equivalent SrN4 trigonal pyramids, and edges with four SrN5 trigonal bipyramids. There are two shorter (2.56 Å) and two longer (2.67 Å) Sr–N bond lengths. In the second Sr2+ site, Sr2+ is bonded to five N3- atoms to form distorted SrN5 trigonal bipyramids that share corners with two equivalent SrN5 square pyramids, corners with two equivalent NbN4 tetrahedra, corners with three equivalent SrN5 trigonal bipyramids, corners with two equivalent SrN4 trigonal pyramids, edges with two equivalent SrN5 square pyramids, an edgeedge with one NbN4 tetrahedra, edges with three SrN5 trigonal bipyramids, and edges with two equivalent SrN4 trigonal pyramids. There are a spread of Sr–N bond distances ranging from 2.53–2.75 Å. In the third Sr2+ site, Sr2+ is bonded to five N3- atoms to form SrN5 trigonal bipyramids that share corners with two equivalent SrN5 square pyramids, corners with four equivalent NbN4 tetrahedra, corners with three equivalent SrN5 trigonal bipyramids, edges with four equivalent SrN5 square pyramids, an edgeedge with one SrN5 trigonal bipyramid, and edges with two equivalent SrN4 trigonal pyramids. There are a spread of Sr–N bond distances ranging from 2.65–2.82 Å. In the fourth Sr2+ site, Sr2+ is bonded to five N3- atoms to form SrN5 square pyramids that share corners with two equivalent SrN5 square pyramids, corners with two equivalent NbN4 tetrahedra, corners with two SrN5 trigonal bipyramids, corners with three equivalent SrN4 trigonal pyramids, edges with three equivalent SrN5 square pyramids, an edgeedge with one NbN4 tetrahedra, and edges with three SrN5 trigonal bipyramids. There are a spread of Sr–N bond distances ranging from 2.63–2.72 Å. Nb5+ is bonded to four N3- atoms to form NbN4 tetrahedra that share corners with four equivalent SrN5 square pyramids, corners with six SrN5 trigonal bipyramids, corners with two equivalent SrN4 trigonal pyramids, edges with two equivalent SrN5 square pyramids, and an edgeedge with one SrN5 trigonal bipyramid. There are a spread of Nb–N bond distances ranging from 1.97–2.01 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded to five Sr2+ and one Nb5+ atom to form distorted NSr5Nb octahedra that share corners with four NSr6 octahedra, edges with six NSr6 octahedra, and a faceface with one NSr5Nb octahedra. The corner-sharing octahedra tilt angles range from 46–51°. In the second N3- site, N3- is bonded to six Sr2+ atoms to form NSr6 octahedra that share corners with nine NSr6 octahedra and edges with five NSr5Nb octahedra. The corner-sharing octahedra tilt angles range from 3–55°. In the third N3- site, N3- is bonded to five Sr2+ and one Nb5+ atom to form a mixture of distorted corner and edge-sharing NSr5Nb octahedra. The corner-sharing octahedra tilt angles range from 3–17°. In the fourth N3- site, N3- is bonded in a distorted rectangular see-saw-like geometry to three Sr2+ and one Nb5+ atom.

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