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Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
(VB4C)2(B)60B4C crystallizes in the orthorhombic P222 space group. The structure is one-dimensional and consists of one hundred and twenty boron molecules; two tetraborylmethane molecules; and four VB4C ribbons oriented in the (1, 0, 0) direction. In each VB4C ribbon, V3+ is bonded in a linear geometry to two equivalent C4- atoms. Both V–C bond lengths are 2.51 Å. There are two inequivalent B+0.08+ sites. In the first B+0.08+ site, B+0.08+ is bonded in a single-bond geometry to one C4- atom. The B–C bond length is 1.64 Å. In the second B+0.08+ site, B+0.08+ is bonded in a single-bond geometry to one C4- atom. The B–C bond length is 1.64 Å. C4- is bonded in a 4-coordinate geometry to two equivalent V3+ and four B+0.08+ atoms.
V2(CuO3)3O2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional and consists of four water molecules and one V2(CuO3)3 framework. In the V2(CuO3)3 framework, V is bonded to four O atoms to form VO4 tetrahedra that share corners with six CuO6 octahedra and a cornercorner with one VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of V–O bond distances ranging from 1.69–1.84 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with four equivalent VO4 tetrahedra and edges with four equivalent CuO6 octahedra. There is two shorter (1.91 Å) and four longer (2.05 Å) Cu–O bond length. In the second Cu site, Cu is bonded to six O atoms to form distorted CuO6 octahedra that share corners with four equivalent VO4 tetrahedra and edges with four CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.85–2.54 Å. There are four inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one V and two Cu atoms. In the second O site, O is bonded in a distorted trigonal planar geometry to one V and two equivalent Cu atoms. In the third O site, O is bonded in a linear geometry to two equivalent V atoms. In the fourth O site, O is bonded in a trigonal non-coplanar geometry to three Cu atoms.
Cu3(OH)2V2O7 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional and consists of four dihydrogen molecules and one V2(CuO3)3 framework. In the V2(CuO3)3 framework, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with six CuO6 octahedra and a cornercorner with one VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of V–O bond distances ranging from 1.69–1.84 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four equivalent VO4 tetrahedra and edges with four CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.86–2.57 Å. In the second Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with four equivalent VO4 tetrahedra and edges with four equivalent CuO6 octahedra. There is two shorter (1.89 Å) and four longer (2.09 Å) Cu–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Cu2+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two equivalent Cu2+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one V5+ and two Cu2+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent V5+ atoms.
V2(SO4)3N2 crystallizes in the cubic P2_13 space group. The structure is three-dimensional and consists of eight ammonia molecules and one V2(SO4)3 framework. In the V2(SO4)3 framework, there are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six equivalent SO4 tetrahedra. All V–O bond lengths are 2.04 Å. In the second V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six equivalent SO4 tetrahedra. There are three shorter (2.03 Å) and three longer (2.04 Å) V–O bond lengths. S+3.33+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 11–48°. There are a spread of S–O bond distances ranging from 1.47–1.49 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one S+3.33+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one S+3.33+ atom. In the third O2- site, O2- is bonded in a linear geometry to one V5+ and one S+3.33+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V5+ and one S+3.33+ atom.
VC3H9(NCl)3(CH3)2NH2(CH2Cl2)2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of sixteen dichloromethane molecules, eight dimethylazanium molecules, and four VC3H9(NCl)3 clusters. In each VC3H9(NCl)3 cluster, V2+ is bonded to three N3- and three Cl1- atoms to form distorted face-sharing VN3Cl3 octahedra. There are a spread of V–N bond distances ranging from 1.90–1.97 Å. There are a spread of V–Cl bond distances ranging from 2.41–2.59 Å. There are three inequivalent C+0.57- sites. In the first C+0.57- site, C+0.57- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.48 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the second C+0.57- site, C+0.57- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.47 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the third C+0.57- site, C+0.57- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.45 Å. There is one shorter (1.08 Å) and two longer (1.10 Å) C–H bond length. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a 3-coordinate geometry to two equivalent V2+ and one N3- atom. The N–N bond length is 1.29 Å. In the second N3- site, N3- is bonded in a distorted trigonal planar geometry to two C+0.57- and one N3- atom. In the third N3- site, N3- is bonded in a 3-coordinate geometry to two equivalent V2+ and one N3- atom. The N–N bond length is 1.26 Å. In the fourth N3- site, N3- is bonded in a distorted trigonal planar geometry to two equivalent C+0.57- and one N3- atom. There are nine inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+0.57- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+0.57- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+0.57- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.57- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.57- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.57- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+0.57- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.57- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.57- atom. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one V2+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one V2+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one V2+ atom.
A next-generation medium-energy gamma-ray telescope targeting the MeV range would address open questions in astrophysics regarding how extreme conditions accelerate cosmic-ray particles, produce relativistic jet outflows, and more. One concept, AMEGO-X, relies upon the mission-enabling CMOS Monolithic Active Pixel Sensor silicon chip AstroPix. AstroPix is designed for space-based use, featuring low noise, low power consumption, and high scalability. Desired performance of the device include an energy resolution of 5 keV (or 10% FWHM) at 122 keV and a dynamic range per-pixel of 25–700 keV, enabled by the addition of a high-voltage bias to each pixel which supports a depletion depth of 500 μ m. This work reports on the status of the AstroPix development process with emphasis on the current version under test, version three (v3), and highlights of version two (v2). Version 3 achieves energy resolution of 10.4 ± 3.2% at 59.5 keV and 94 ± 6 μ m depletion in a low-resistivity test silicon substrate.
V3(PO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent V2+ sites. In the first V2+ site, V2+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with four PO4 tetrahedra, corners with four VO5 trigonal bipyramids, an edgeedge with one PO4 tetrahedra, and an edgeedge with one VO5 trigonal bipyramid. There are a spread of V–O bond distances ranging from 2.12–2.33 Å. In the second V2+ site, V2+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share corners with two equivalent VO6 octahedra, corners with three PO4 tetrahedra, a cornercorner with one VO5 trigonal bipyramid, an edgeedge with one PO4 tetrahedra, and an edgeedge with one VO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 42–62°. There are a spread of V–O bond distances ranging from 2.09–2.29 Å. In the third V2+ site, V2+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share corners with two equivalent VO6 octahedra, corners with five PO4 tetrahedra, a cornercorner with one VO5 trigonal bipyramid, and an edgeedge with one VO6 octahedra. The corner-sharing octahedra tilt angles range from 57–68°. There are a spread of V–O bond distances ranging from 2.11–2.24 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra, corners with three VO5 trigonal bipyramids, an edgeedge with one VO6 octahedra, and an edgeedge with one VO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 32°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent VO6 octahedra and corners with five VO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 34–61°. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent V2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two V2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two V2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two V2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two V2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two V2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two V2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two V2+ and one P5+ atom.
Li2V4P4O15 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 2.02–2.10 Å. In the second Li1+ site, Li1+ is bonded in a water-like geometry to two O2- atoms. There is one shorter (1.89 Å) and one longer (1.90 Å) Li–O bond length. There are six inequivalent V2+ sites. In the first V2+ site, V2+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two VO6 octahedra, corners with four PO4 tetrahedra, edges with three VO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–65°. There are a spread of V–O bond distances ranging from 2.07–2.23 Å. In the second V2+ site, V2+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two VO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent VO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 60–68°. There are a spread of V–O bond distances ranging from 2.08–2.29 Å. In the third V2+ site, V2+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four VO6 octahedra, corners with two equivalent PO4 tetrahedra, and edges with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–60°. There are four shorter (2.14 Å) and two longer (2.21 Å) V–O bond lengths. In the fourth V2+ site, V2+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO6 octahedra, corners with six PO4 tetrahedra, and edges with two VO6 octahedra. The corner-sharing octahedral tilt angles are 68°. There are a spread of V–O bond distances ranging from 2.19–2.22 Å. In the fifth V2+ site, V2+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with two equivalent PO4 tetrahedra, an edgeedge with one VO6 octahedra, and edges with two equivalent PO4 tetrahedra. There are a spread of V–O bond distances ranging from 2.17–2.43 Å. In the sixth V2+ site, V2+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO6 octahedra, corners with six PO4 tetrahedra, and an edgeedge with one VO6 octahedra. The corner-sharing octahedral tilt angles are 65°. There are a spread of V–O bond distances ranging from 2.14–2.20 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–61°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 21–58°. There are a spread of P–O bond distances ranging from 1.49–1.66 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra and edges with two VO6 octahedra. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra and edges with two VO6 octahedra. The corner-sharing octahedra tilt angles range from 36–57°. There is three shorter (1.55 Å) and one longer (1.57 Å) P–O bond length. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two V2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two V2+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one V2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two V2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two V2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V2+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two V2+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one V2+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to three V2+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two V2+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to two V2+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one V2+, and one P5+ atom.
These initial experiments demonstrate the great potential for synthesizing customized compounds for use as standards, or in buffering experiments at reducing conditions. We are also investigating Cr and V oxides, as well as compounds containing these elements such as FeV2O4 and FeCr2O4. Oxygen fugacity exerts a major control on mineral major element chemistry and elemental valence of minerals in any plane-tary compositional system [1]. For Earth, Fe is multivalent ranging from nearly Fe0 at low fO2 in the deep mantle to Fe2+ to Fe3+ at high low fO2. For solar nebular and meteoritic materials fO2 ranges from near IW to ~10 log fO2 units below the IW buffer [1]. Phases in CAIs, for example, contain no Fe2+, but may contain Ti4+, Ti3+, or Ti2+, and Cr3+ or Cr2+, and V3+ or V2+ [1,2,3]. De-tailed study of inclusions may reveal important differences in fO2 thus reflecting different environments in the solar nebula [4]. XANES, FEG-SEM, and TEM can reveal such variations in micro and nano samples such as Stardust and cosmic dust particles [5], but successful application to reduced conditions depends upon the availability of well characterized standards. Acquiring appropriate standards for reduced phases that contain Ti3+ or Ti2+, Cr3+ or Cr2+, and V3+ or V2+ can be a challenge. Here we report our preliminary results at synthesizing reduced Ti bearing standards, and focus on the preliminary characterization.
The collision-broadened half-widths of sP(1,0), sP(3,2), sP(4,1), sP(4,2), and sP(4,3) in the v2 sup s-fundamental bands of (N-14)H3 and (N-15)H3 have been measured at 198, 245, and 295 K employing the Doppler-limited spectral resolution of a tunable diode laser spectrometer. The temperature dependence of the collision-broadened half-widths of these lines broadened by H2 and N2 has been determined. In addition, we have also measured the air-broadened line widths of all of these lines at 295 K and the half-width of the sP(3,2) line of (N-15)H3 broadened by (N-14)H3 at 198, 245, and 295 K.
V3(PO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent V2+ sites. In the first V2+ site, V2+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO5 square pyramids, corners with six equivalent PO4 tetrahedra, and edges with two equivalent VO5 square pyramids. There are four shorter (2.21 Å) and two longer (2.22 Å) V–O bond lengths. In the second V2+ site, V2+ is bonded to five O2- atoms to form distorted VO5 square pyramids that share a cornercorner with one VO6 octahedra, corners with three equivalent PO4 tetrahedra, an edgeedge with one VO6 octahedra, an edgeedge with one VO5 square pyramid, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of V–O bond distances ranging from 2.11–2.16 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent VO6 octahedra, corners with three equivalent VO5 square pyramids, and an edgeedge with one VO5 square pyramid. The corner-sharing octahedra tilt angles range from 28–54°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent V2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two V2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two V2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to two V2+ and one P5+ atom.
V3(PO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent V2+ sites. In the first V2+ site, V2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 2.12–2.74 Å. In the second V2+ site, V2+ is bonded to five O2- atoms to form VO5 square pyramids that share a cornercorner with one VO5 square pyramid and corners with five PO4 tetrahedra. There are a spread of V–O bond distances ranging from 2.07–2.25 Å. In the third V2+ site, V2+ is bonded to five O2- atoms to form distorted VO5 square pyramids that share a cornercorner with one VO5 square pyramid, corners with five PO4 tetrahedra, and edges with two equivalent VO5 square pyramids. There are a spread of V–O bond distances ranging from 2.09–2.24 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four VO5 square pyramids. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six VO5 square pyramids. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two V2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent V2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two V2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent V2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two V2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent V2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two V2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two V2+ and one P5+ atom.
V2P2O7 crystallizes in the tetragonal P4_1 space group. The structure is three-dimensional. there are four inequivalent V2+ sites. In the first V2+ site, V2+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 2.10–2.34 Å. In the second V2+ site, V2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 2.17–2.45 Å. In the third V2+ site, V2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 2.12–2.66 Å. In the fourth V2+ site, V2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 2.14–2.42 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of P–O bond distances ranging from 1.53–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–66°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–68°. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 63°. There are a spread of P–O bond distances ranging from 1.49–1.60 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two V2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two V2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted tetrahedral geometry to three V2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two V2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two V2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two V2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three V2+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two V2+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to three V2+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one V2+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V2+ and one P5+ atom.
VZnO2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent V2+ sites. In the first V2+ site, V2+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four VO5 square pyramids and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.98–2.09 Å. In the second V2+ site, V2+ is bonded to five O2- atoms to form distorted VO5 square pyramids that share corners with four VO6 octahedra and edges with two equivalent VO5 square pyramids. The corner-sharing octahedra tilt angles range from 46–50°. There are a spread of V–O bond distances ranging from 1.79–1.98 Å. In the third V2+ site, V2+ is bonded to five O2- atoms to form distorted VO5 square pyramids that share corners with four VO6 octahedra and edges with two equivalent VO5 square pyramids. The corner-sharing octahedra tilt angles range from 46–51°. There are a spread of V–O bond distances ranging from 1.80–2.02 Å. In the fourth V2+ site, V2+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four VO5 square pyramids and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 2.01–2.09 Å. There are four inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a single-bond geometry to one O2- atom. The Zn–O bond length is 2.01 Å. In the second Zn2+ site, Zn2+ is bonded in a single-bond geometry to one O2- atom. The Zn–O bond length is 2.08 Å. In the third Zn2+ site, Zn2+ is bonded in a single-bond geometry to one O2- atom. The Zn–O bond length is 2.09 Å. In the fourth Zn2+ site, Zn2+ is bonded in a water-like geometry to two O2- atoms. There are one shorter (1.97 Å) and one longer (2.26 Å) Zn–O bond lengths. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to three V2+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three V2+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three V2+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three V2+ atoms. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three V2+ and one Zn2+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent V2+ and one Zn2+ atom. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to three V2+ and one Zn2+ atom. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent V2+ and two Zn2+ atoms.
VZnO2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent V2+ sites. In the first V2+ site, V2+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of V–O bond distances ranging from 1.99–2.19 Å. In the second V2+ site, V2+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of V–O bond distances ranging from 2.04–2.21 Å. In the third V2+ site, V2+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of V–O bond distances ranging from 2.04–2.19 Å. In the fourth V2+ site, V2+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of V–O bond distances ranging from 1.99–2.19 Å. There are four inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Zn–O bond distances ranging from 1.97–2.50 Å. In the second Zn2+ site, Zn2+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Zn–O bond distances ranging from 1.98–2.52 Å. In the third Zn2+ site, Zn2+ is bonded in a distorted single-bond geometry to four O2- atoms. There are a spread of Zn–O bond distances ranging from 2.00–2.70 Å. In the fourth Zn2+ site, Zn2+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Zn–O bond distances ranging from 2.00–2.67 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to three V2+ and one Zn2+ atom to form distorted corner-sharing OV3Zn trigonal pyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three V2+ and two equivalent Zn2+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three V2+ and two equivalent Zn2+ atoms. In the fourth O2- site, O2- is bonded to three V2+ and one Zn2+ atom to form distorted corner-sharing OV3Zn trigonal pyramids. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three V2+ and one Zn2+ atom. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to three V2+ and three Zn2+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three V2+ and one Zn2+ atom. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to three V2+ and three Zn2+ atoms.
FeVNb2Se10 crystallizes in the monoclinic Pm space group. The structure is two-dimensional and consists of one FeVNb2Se10 sheet oriented in the (1, 0, 0) direction. there are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a 8-coordinate geometry to eight Se+1.40- atoms. There are a spread of Nb–Se bond distances ranging from 2.66–2.85 Å. In the second Nb5+ site, Nb5+ is bonded in a 8-coordinate geometry to eight Se+1.40- atoms. There are a spread of Nb–Se bond distances ranging from 2.65–2.79 Å. V2+ is bonded to six Se+1.40- atoms to form distorted VSe6 octahedra that share edges with two equivalent VSe6 octahedra and edges with two equivalent FeSe6 octahedra. There are a spread of V–Se bond distances ranging from 2.33–2.69 Å. Fe2+ is bonded to six Se+1.40- atoms to form FeSe6 octahedra that share edges with two equivalent VSe6 octahedra and edges with two equivalent FeSe6 octahedra. There are a spread of Fe–Se bond distances ranging from 2.35–2.47 Å. There are ten inequivalent Se+1.40- sites. In the first Se+1.40- site, Se+1.40- is bonded in a 2-coordinate geometry to two equivalent Nb5+ atoms. In the second Se+1.40- site, Se+1.40- is bonded in a 2-coordinate geometry to two equivalent Nb5+ atoms. In the third Se+1.40- site, Se+1.40- is bonded in a 3-coordinate geometry to two equivalent V2+ and one Fe2+ atom. In the fourth Se+1.40- site, Se+1.40- is bonded in a 3-coordinate geometry to one V2+ and two equivalent Fe2+ atoms. In the fifth Se+1.40- site, Se+1.40- is bonded in a 2-coordinate geometry to two equivalent Nb5+ atoms. In the sixth Se+1.40- site, Se+1.40- is bonded in a 2-coordinate geometry to two equivalent Nb5+ atoms. In the seventh Se+1.40- site, Se+1.40- is bonded to three Nb5+ and one V2+ atom to form distorted corner-sharing SeNb3V tetrahedra. In the eighth Se+1.40- site, Se+1.40- is bonded in a 4-coordinate geometry to three Nb5+ and one Fe2+ atom. In the ninth Se+1.40- site, Se+1.40- is bonded in a 3-coordinate geometry to one Nb5+ and two equivalent V2+ atoms. In the tenth Se+1.40- site, Se+1.40- is bonded in a 3-coordinate geometry to one Nb5+ and two equivalent Fe2+ atoms.
Li4V3Cr2Co(PO4)6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.06–2.60 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.11–2.75 Å. In the third Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.12–2.73 Å. In the fourth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.12–2.75 Å. There are three inequivalent V2+ sites. In the first V2+ site, V2+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one CrO6 octahedra. There are a spread of V–O bond distances ranging from 1.99–2.10 Å. In the second V2+ site, V2+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one CrO6 octahedra. There are a spread of V–O bond distances ranging from 1.95–2.09 Å. In the third V2+ site, V2+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one CrO6 octahedra. There are a spread of V–O bond distances ranging from 2.09–2.24 Å. There are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six O2- atoms to form distorted CrO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one VO6 octahedra. There are a spread of Cr–O bond distances ranging from 2.13–2.41 Å. In the second Cr3+ site, Cr3+ is bonded to six O2- atoms to form distorted CrO6 octahedra that share corners with six PO4 tetrahedra and faces with two VO6 octahedra. There are a spread of Cr–O bond distances ranging from 2.11–2.38 Å. Co2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Co–O bond distances ranging from 2.01–2.34 Å. There are six inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two CrO6 octahedra and corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 32–47°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two CrO6 octahedra and corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 35–46°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two CrO6 octahedra and corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 37–50°. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two CrO6 octahedra and corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 28–48°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two CrO6 octahedra and corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 16–51°. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two CrO6 octahedra and corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 17–48°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one V2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one V2+, one Cr3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Co2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one V2+, one Cr3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one V2+, one Cr3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one V2+, one Cr3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one V2+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to one Li1+, one V2+, one Cr3+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, one Cr3+, one Co2+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to one V2+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Co2+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one V2+, one Cr3+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, one V2+, one Cr3+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Co2+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, one V2+, one Cr3+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, one Cr3+, one Co2+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one V2+, one Cr3+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V2+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, one Cr3+, one Co2+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted linear geometry to one V2+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a bent 150 degrees geometry to one V2+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V2+, and one P5+ atom.