Materials Literature
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Ba10CaY4(Cu3O7)5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.04 Å. In the second Ba2+ site, B…
Li3SiCBiO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.42 Å. In the second Li1+ site, Li1+…
MgNd2Se4 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six Se2- atoms to form MgSe6 octahedra that share a cornercorner with one NdSe6 octahedra, corners with two equivalent MgSe6 octahedra, corn…
PrTl(WO4)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Pr3+ is bonded to four O2- atoms to form distorted PrO4 tetrahedra that share corners with two equivalent WO6 octahedra and an edgeedge with one WO6 octahedra. The corner-sharing octahedra tilt angles range from 21–47°. The…
NaMg30BO31 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. Na is bonded to five O atoms to form NaO5 square pyramids that share corners with four equivalent MgO6 octahedra, corners with five MgO5 square pyramids, and edges with eight MgO6 octahedra. The corner-sharing octahedral ti…
NaBa4Ga2B8(O6Cl)3 crystallizes in the tetragonal P4_2nm space group. The structure is three-dimensional. Na1+ is bonded to four equivalent O2- and one Cl1- atom to form distorted NaClO4 square pyramids that share edges with two equivalent BO4 tetrahedra. All Na–O bond lengths are 2.62 Å. The Na–Cl bond length is 2.71…
Sm4Fe3Co(AsO)4 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. there are four inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 4-coordinate geometry to four equivalent As3- and four O2- atoms. All Sm–As bond lengths are 3.36 Å. All Sm–O bond lengths are 2.31 Å.…
AgPO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ag1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ag–O bond distances ranging from 2.53–2.88 Å. P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O…
SiO2 crystallizes in the orthorhombic Pcca space group. The structure is three-dimensional. Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent…
Rb3Nb2S11 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten S+1.18- atoms. There are a spread of Rb–S bond distances ranging from 3.43–3.79 Å. In the second Rb1+ site,…
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
Ca8Be5Al3(Si9O28)2 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are four inequivalent Ca sites. In the first Ca site, Ca is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.66 Å. In the second Ca site, Ca is bo…
(NiP4(NO8)2)2(O2)3 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two trioxidane molecules and one NiP4(NO8)2 ribbon oriented in the (1, 1, 1) direction. In the NiP4(NO8)2 ribbon, there are two inequivalent Ni sites. In the first Ni site, Ni is bonded to six O atoms to…
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
RbSm(MoO4)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Rb1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Rb–O bond distances ranging from 2.88–3.43 Å. Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O b…
Ba4Sn3O10 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.83–3.32 Å. In the second Ba2+ site, Ba2+…
MgZr4(PO4)6 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Mg2+ is bonded to four O2- atoms to form distorted MgO4 tetrahedra that share corners with four PO4 tetrahedra and edges with two ZrO6 octahedra. There are two shorter (2.01 Å) and two longer (2.02 Å) Mg–O bond lengths. Ther…
H2W2O7 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. W6+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of W–O bond distances ranging from 2.01–2.18 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å.…
AlPO4 is quartz (alpha)-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are four inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four PO4 tetrahedra. There is three shorte…
Ag33(PbO3)14 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are seventeen inequivalent Ag sites. In the first Ag site, Ag is bonded in a linear geometry to two O atoms. There are one shorter (2.13 Å) and one longer (2.14 Å) Ag–O bond lengths. In the second Ag site, Ag is bonde…