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At least 613 records · Page 34
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DOE OSTI2020

Materials Data on BH(PbO2)2 by Materials Project

BH(PbO2)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.41 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are one shorter (2.25 Å) and two longer (2.32 Å) Pb–O bond lengths. In the second Pb2+ site, Pb2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are one shorter (2.28 Å) and two longer (2.34 Å) Pb–O bond lengths. H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.61 Å) H–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one B3+, one Pb2+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one B3+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and one Pb2+ atom. In the fourth O2- site, O2- is bonded to four Pb2+ atoms to form edge-sharing OPb4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta2TiN3 by Materials Project

TiTa2N3 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Ti3+ is bonded in a hexagonal planar geometry to six equivalent N3- atoms. All Ti–N bond lengths are 2.63 Å. Ta3+ is bonded to six equivalent N3- atoms to form a mixture of distorted corner, edge, and face-sharing TaN6 pentagonal pyramids. All Ta–N bond lengths are 2.11 Å. N3- is bonded to two equivalent Ti3+ and four equivalent Ta3+ atoms to form a mixture of distorted corner, edge, and face-sharing NTa4Ti2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrIn5 by Materials Project

SrIn5 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Sr is bonded in a hexagonal planar geometry to six equivalent In atoms. All Sr–In bond lengths are 3.70 Å. There are two inequivalent In sites. In the first In site, In is bonded to eight In atoms to form a mixture of distorted corner, edge, and face-sharing InIn8 cuboctahedra. There are four shorter (3.18 Å) and four longer (3.20 Å) In–In bond lengths. In the second In site, In is bonded in a 9-coordinate geometry to three equivalent Sr and six equivalent In atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2(CuO2)3 by Materials Project

Ba2Cu3O6 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Ba2+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.61–2.80 Å. There are three inequivalent Cu+2.67+ sites. In the first Cu+2.67+ site, Cu+2.67+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.82 Å) and two longer (1.86 Å) Cu–O bond length. In the second Cu+2.67+ site, Cu+2.67+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.73 Å. In the third Cu+2.67+ site, Cu+2.67+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.83 Å) and two longer (1.85 Å) Cu–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two Cu+2.67+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+ and one Cu+2.67+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two Cu+2.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErCo3Si2 by Materials Project

ErCo3Si2 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Er3+ is bonded in a hexagonal planar geometry to six equivalent Si4- atoms. There are a spread of Er–Si bond distances ranging from 2.96–3.07 Å. There are two inequivalent Co+1.67+ sites. In the first Co+1.67+ site, Co+1.67+ is bonded in a square co-planar geometry to four equivalent Si4- atoms. All Co–Si bond lengths are 2.31 Å. In the second Co+1.67+ site, Co+1.67+ is bonded in a rectangular see-saw-like geometry to four equivalent Si4- atoms. There are two shorter (2.30 Å) and two longer (2.31 Å) Co–Si bond lengths. Si4- is bonded in a 10-coordinate geometry to three equivalent Er3+, six Co+1.67+, and one Si4- atom. The Si–Si bond length is 2.65 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrTa2N3 by Materials Project

ZrTa2N3 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Zr2+ is bonded in a hexagonal planar geometry to six equivalent N3- atoms. All Zr–N bond lengths are 2.64 Å. Ta+3.50+ is bonded to six equivalent N3- atoms to form a mixture of distorted edge, face, and corner-sharing TaN6 pentagonal pyramids. All Ta–N bond lengths are 2.13 Å. N3- is bonded to two equivalent Zr2+ and four equivalent Ta+3.50+ atoms to form a mixture of distorted edge, face, and corner-sharing NZr2Ta4 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiCaN by Materials Project

LiCaN crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded in a trigonal planar geometry to three equivalent N3- atoms. There are two shorter (2.09 Å) and one longer (2.12 Å) Li–N bond lengths. Ca2+ is bonded to four equivalent N3- atoms to form a mixture of distorted edge and corner-sharing CaN4 tetrahedra. There are a spread of Ca–N bond distances ranging from 2.44–2.49 Å. N3- is bonded to three equivalent Li1+ and four equivalent Ca2+ atoms to form a mixture of edge and corner-sharing NLi3Ca4 pentagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K(SiO2)2 by Materials Project

K(SiO2)2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. K is bonded in a trigonal planar geometry to three equivalent O atoms. All K–O bond lengths are 3.18 Å. Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There is three shorter (1.66 Å) and one longer (1.67 Å) Si–O bond length. There are two inequivalent O sites. In the first O site, O is bonded in a linear geometry to two equivalent Si atoms. In the second O site, O is bonded in a linear geometry to three equivalent K and two equivalent Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KNO2 by Materials Project

KNO2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a hexagonal planar geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.81–2.96 Å. N3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both N–O bond lengths are 1.27 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent K1+ and one N3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent K1+ and one N3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd2ScSi2 by Materials Project

Nd2ScSi2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Nd3+ is bonded in a distorted hexagonal planar geometry to six equivalent Si4- atoms. There are two shorter (3.07 Å) and four longer (3.14 Å) Nd–Si bond lengths. Sc2+ is bonded in a square co-planar geometry to four equivalent Si4- atoms. All Sc–Si bond lengths are 2.95 Å. Si4- is bonded in a 9-coordinate geometry to six equivalent Nd3+, two equivalent Sc2+, and one Si4- atom. The Si–Si bond length is 2.47 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeHSe by Materials Project

CeHSe crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ce3+ is bonded in a distorted trigonal planar geometry to three equivalent H1- and six equivalent Se2- atoms. All Ce–H bond lengths are 2.31 Å. All Ce–Se bond lengths are 3.04 Å. H1- is bonded in a trigonal planar geometry to three equivalent Ce3+ atoms. Se2- is bonded to six equivalent Ce3+ atoms to form a mixture of face, edge, and corner-sharing SeCe6 octahedra. The corner-sharing octahedral tilt angles are 45°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr2ScSi2 by Materials Project

Pr2ScSi2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Pr3+ is bonded in a distorted hexagonal planar geometry to six equivalent Si4- atoms. There are two shorter (3.11 Å) and four longer (3.17 Å) Pr–Si bond lengths. Sc2+ is bonded in a square co-planar geometry to four equivalent Si4- atoms. All Sc–Si bond lengths are 2.97 Å. Si4- is bonded in a 9-coordinate geometry to six equivalent Pr3+, two equivalent Sc2+, and one Si4- atom. The Si–Si bond length is 2.47 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm2ScSi2 by Materials Project

Sm2ScSi2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Sm3+ is bonded in a distorted hexagonal planar geometry to six equivalent Si4- atoms. There are two shorter (3.03 Å) and four longer (3.10 Å) Sm–Si bond lengths. Sc2+ is bonded in a square co-planar geometry to four equivalent Si4- atoms. All Sc–Si bond lengths are 2.93 Å. Si4- is bonded in a 9-coordinate geometry to six equivalent Sm3+, two equivalent Sc2+, and one Si4- atom. The Si–Si bond length is 2.46 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2ScSi2 by Materials Project

La2ScSi2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. La3+ is bonded in a distorted hexagonal planar geometry to six equivalent Si4- atoms. There are two shorter (3.14 Å) and four longer (3.20 Å) La–Si bond lengths. Sc2+ is bonded in a square co-planar geometry to four equivalent Si4- atoms. All Sc–Si bond lengths are 2.99 Å. Si4- is bonded in a 9-coordinate geometry to six equivalent La3+, two equivalent Sc2+, and one Si4- atom. The Si–Si bond length is 2.46 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TcN by Materials Project

TcN crystallizes in the tetragonal P4_2/mmc space group. The structure is three-dimensional. Tc3+ is bonded in a square co-planar geometry to four equivalent N3- atoms. All Tc–N bond lengths are 2.05 Å. N3- is bonded in a 4-coordinate geometry to four equivalent Tc3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ReN by Materials Project

ReN crystallizes in the tetragonal P4_2/mmc space group. The structure is three-dimensional. Re3+ is bonded in a square co-planar geometry to four equivalent N3- atoms. All Re–N bond lengths are 2.06 Å. N3- is bonded in a 4-coordinate geometry to four equivalent Re3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on OsN by Materials Project

OsN crystallizes in the tetragonal P4_2/mmc space group. The structure is three-dimensional. Os3+ is bonded in a square co-planar geometry to four equivalent N3- atoms. All Os–N bond lengths are 2.05 Å. N3- is bonded in a 4-coordinate geometry to four equivalent Os3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on IrN by Materials Project

IrN crystallizes in the tetragonal P4_2/mmc space group. The structure is three-dimensional. Ir3+ is bonded in a square co-planar geometry to four equivalent N3- atoms. All Ir–N bond lengths are 2.04 Å. N3- is bonded in a 4-coordinate geometry to four equivalent Ir3+ atoms.

36 MATERIALS SCIENCE↗