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At least 307 records · Page 17
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DOE OSTI2020

Materials Data on AlCuO2 by Materials Project

CuAlO2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Cu1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.88 Å. Al3+ is bonded to six equivalent O2- atoms to form edge-sharing AlO6 octahedra. All Al–O bond lengths are 1.92 Å. O2- is bonded to one Cu1+ and three equivalent Al3+ atoms to form a mixture of distorted corner and edge-sharing OAl3Cu tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GaCuO2 by Materials Project

CuGaO2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Cu1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.87 Å. Ga3+ is bonded to six equivalent O2- atoms to form edge-sharing GaO6 octahedra. All Ga–O bond lengths are 2.02 Å. O2- is bonded to one Cu1+ and three equivalent Ga3+ atoms to form a mixture of distorted edge and corner-sharing OGa3Cu tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl2CuAsO4 by Materials Project

CuTl2AsO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cu1+ is bonded in a distorted linear geometry to three O2- atoms. There are a spread of Cu–O bond distances ranging from 1.87–2.71 Å. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Tl–O bond distances ranging from 2.56–3.06 Å. In the second Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to three O2- atoms. There are a spread of Tl–O bond distances ranging from 2.59–2.81 Å. As5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.72–1.77 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Cu1+, two equivalent Tl1+, and one As5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Cu1+, two Tl1+, and one As5+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Cu1+, one Tl1+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Tl1+ and one As5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HgN6 by Materials Project

HgN6 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. Hg2+ is bonded in a distorted linear geometry to five N+0.33- atoms. There are a spread of Hg–N bond distances ranging from 2.08–3.02 Å. There are six inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a 3-coordinate geometry to two equivalent Hg2+ and one N+0.33- atom. The N–N bond length is 1.22 Å. In the second N+0.33- site, N+0.33- is bonded in a linear geometry to two N+0.33- atoms. The N–N bond length is 1.16 Å. In the third N+0.33- site, N+0.33- is bonded in a distorted bent 150 degrees geometry to one Hg2+ and one N+0.33- atom. In the fourth N+0.33- site, N+0.33- is bonded in a 2-coordinate geometry to two equivalent Hg2+ and one N+0.33- atom. The N–N bond length is 1.22 Å. In the fifth N+0.33- site, N+0.33- is bonded in a linear geometry to two N+0.33- atoms. The N–N bond length is 1.16 Å. In the sixth N+0.33- site, N+0.33- is bonded in a distorted single-bond geometry to one N+0.33- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AgC2N3 by Materials Project

AgC2N3 crystallizes in the trigonal P3_121 space group. The structure is three-dimensional. Ag1+ is bonded in a distorted linear geometry to six equivalent N3- atoms. There are a spread of Ag–N bond distances ranging from 2.12–3.11 Å. C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.29 Å) C–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 2-coordinate geometry to three equivalent Ag1+ and one C4+ atom. In the second N3- site, N3- is bonded in a bent 120 degrees geometry to two equivalent C4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ni3(BiS)2 by Materials Project

Ni3Bi2S2 crystallizes in the cubic I2_13 space group. The structure is three-dimensional. Ni is bonded in a distorted linear geometry to four equivalent Bi and two equivalent S atoms. There are two shorter (2.74 Å) and two longer (2.90 Å) Ni–Bi bond lengths. Both Ni–S bond lengths are 2.18 Å. Bi is bonded in a 7-coordinate geometry to six equivalent Ni and one S atom. The Bi–S bond length is 3.26 Å. S is bonded in a 3-coordinate geometry to three equivalent Ni and one Bi atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuAuO2 by Materials Project

AuCuO2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Au3+ is bonded in a linear geometry to two equivalent O2- atoms. Both Au–O bond lengths are 2.04 Å. Cu1+ is bonded to six equivalent O2- atoms to form edge-sharing CuO6 octahedra. All Cu–O bond lengths are 2.03 Å. O2- is bonded to one Au3+ and three equivalent Cu1+ atoms to form a mixture of distorted edge and corner-sharing OCu3Au tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiNb10O18 by Materials Project

LiNb10O18 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded in a distorted linear geometry to two equivalent O2- atoms. Both Li–O bond lengths are 2.75 Å. There are five inequivalent Nb+3.50+ sites. In the first Nb+3.50+ site, Nb+3.50+ is bonded to five O2- atoms to form NbO5 square pyramids that share corners with four NbO6 octahedra and corners with six NbO5 square pyramids. The corner-sharing octahedra tilt angles range from 3–45°. There are a spread of Nb–O bond distances ranging from 2.08–2.20 Å. In the second Nb+3.50+ site, Nb+3.50+ is bonded to five O2- atoms to form NbO5 square pyramids that share corners with three NbO6 octahedra, corners with five NbO5 square pyramids, and an edgeedge with one NbO6 octahedra. The corner-sharing octahedra tilt angles range from 5–55°. There are a spread of Nb–O bond distances ranging from 2.07–2.28 Å. In the third Nb+3.50+ site, Nb+3.50+ is bonded to five O2- atoms to form NbO5 square pyramids that share a cornercorner with one NbO6 octahedra, corners with five NbO5 square pyramids, and edges with two NbO6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Nb–O bond distances ranging from 2.05–2.20 Å. In the fourth Nb+3.50+ site, Nb+3.50+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four NbO5 square pyramids, edges with two NbO6 octahedra, and an edgeedge with one NbO5 square pyramid. The corner-sharing octahedra tilt angles range from 9–42°. There are a spread of Nb–O bond distances ranging from 2.01–2.16 Å. In the fifth Nb+3.50+ site, Nb+3.50+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four NbO5 square pyramids, an edgeedge with one NbO6 octahedra, and edges with two NbO5 square pyramids. The corner-sharing octahedra tilt angles range from 9–42°. There are a spread of Nb–O bond distances ranging from 1.97–2.10 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a T-shaped geometry to three Nb+3.50+ atoms. In the second O2- site, O2- is bonded in a T-shaped geometry to three Nb+3.50+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+ and three Nb+3.50+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb+3.50+ atoms. In the fifth O2- site, O2- is bonded in a T-shaped geometry to three Nb+3.50+ atoms. In the sixth O2- site, O2- is bonded in a T-shaped geometry to three Nb+3.50+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Nb+3.50+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb+3.50+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb+3.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuPO3 by Materials Project

CuPO3 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Cu1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.86 Å) and one longer (1.87 Å) Cu–O bond length. P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent P5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cu1+ and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Cu1+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TlCuO2 by Materials Project

CuTlO2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Cu1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.83 Å. Tl3+ is bonded to six equivalent O2- atoms to form edge-sharing TlO6 octahedra. All Tl–O bond lengths are 2.33 Å. O2- is bonded to one Cu1+ and three equivalent Tl3+ atoms to form a mixture of distorted edge and corner-sharing OTl3Cu tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TlAuO2 by Materials Project

AuTlO2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Au3+ is bonded in a linear geometry to two equivalent O2- atoms. Both Au–O bond lengths are 2.05 Å. Tl1+ is bonded to six equivalent O2- atoms to form edge-sharing TlO6 octahedra. All Tl–O bond lengths are 2.33 Å. O2- is bonded to one Au3+ and three equivalent Tl1+ atoms to form a mixture of distorted edge and corner-sharing OTl3Au tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AgBiO2 by Materials Project

AgBiO2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ag1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Ag–O bond lengths are 2.09 Å. Bi3+ is bonded to six equivalent O2- atoms to form edge-sharing BiO6 octahedra. All Bi–O bond lengths are 2.41 Å. O2- is bonded to one Ag1+ and three equivalent Bi3+ atoms to form a mixture of distorted corner and edge-sharing OAgBi3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PbAuO2 by Materials Project

AuPbO2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Au2+ is bonded in a linear geometry to two equivalent O2- atoms. Both Au–O bond lengths are 2.01 Å. Pb2+ is bonded to six equivalent O2- atoms to form distorted edge-sharing PbO6 octahedra. All Pb–O bond lengths are 2.43 Å. O2- is bonded to one Au2+ and three equivalent Pb2+ atoms to form a mixture of distorted edge and corner-sharing OPb3Au tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TeAs2 by Materials Project

As2Te crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. As1+ is bonded in a linear geometry to two equivalent Te2- atoms. Both As–Te bond lengths are 2.83 Å. Te2- is bonded in a 4-coordinate geometry to four equivalent As1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GaHgO2 by Materials Project

HgGaO2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Hg1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Hg–O bond lengths are 2.40 Å. Ga3+ is bonded to six equivalent O2- atoms to form edge-sharing GaO6 octahedra. All Ga–O bond lengths are 2.03 Å. O2- is bonded to one Hg1+ and three equivalent Ga3+ atoms to form a mixture of distorted edge and corner-sharing OGa3Hg tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuBO2 by Materials Project

CuBO2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Cu1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.91 Å. B3+ is bonded to six equivalent O2- atoms to form edge-sharing BO6 octahedra. All B–O bond lengths are 1.70 Å. O2- is bonded to one Cu1+ and three equivalent B3+ atoms to form a mixture of distorted edge and corner-sharing OCuB3 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on As2Se by Materials Project

As2Se crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. As1+ is bonded in a linear geometry to two equivalent Se2- atoms. Both As–Se bond lengths are 2.66 Å. Se2- is bonded in a 4-coordinate geometry to four equivalent As1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaU2(PO2)2 by Materials Project

CaU2(PO2)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ca2+ is bonded in a linear geometry to two equivalent O2- atoms. Both Ca–O bond lengths are 2.12 Å. U6+ is bonded in a linear geometry to four equivalent P3- and two O2- atoms. All U–P bond lengths are 2.84 Å. There is one shorter (1.83 Å) and one longer (1.90 Å) U–O bond length. P3- is bonded in a rectangular see-saw-like geometry to four equivalent U6+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Ca2+ and one U6+ atom.

36 MATERIALS SCIENCE↗