cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1677376
title: Materials Data on Hf9FeMo4 by Materials Project

description: Hf9Mo4Fe crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 1-coordinate geometry to four Mo and one Fe atom. There are a spread of Hf–Mo bond distances ranging from 2.91–3.09 Å. The Hf–Fe bond length is 2.56 Å. In the second Hf site, Hf is bonded in a 2-coordinate geometry to two equivalent Mo atoms. Both Hf–Mo bond lengths are 2.88 Å. There are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a 12-coordinate geometry to eight Hf and four Mo atoms. There are two shorter (2.70 Å) and two longer (2.93 Å) Mo–Mo bond lengths. In the second Mo site, Mo is bonded to six equivalent Hf and six equivalent Mo atoms to form face-sharing MoHf6Mo6 cuboctahedra. Fe is bonded in a 6-coordinate geometry to six equivalent Hf atoms.
DOI: 10.17188/1677379
title: Materials Data on YbDy3 by Materials Project

description: YbDy3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Yb is bonded to twelve Dy atoms to form YbDy12 cuboctahedra that share corners with four equivalent YbDy12 cuboctahedra, corners with eight equivalent DyYb4Dy8 cuboctahedra, edges with eight equivalent YbDy12 cuboctahedra, edges with sixteen equivalent DyYb4Dy8 cuboctahedra, faces with four equivalent YbDy12 cuboctahedra, and faces with fourteen DyYb4Dy8 cuboctahedra. All Yb–Dy bond lengths are 3.58 Å. There are two inequivalent Dy sites. In the first Dy site, Dy is bonded to four equivalent Yb and eight Dy atoms to form DyYb4Dy8 cuboctahedra that share corners with twelve equivalent DyYb4Dy8 cuboctahedra, edges with eight equivalent YbDy12 cuboctahedra, edges with sixteen DyYb4Dy8 cuboctahedra, faces with four equivalent YbDy12 cuboctahedra, and faces with fourteen DyYb4Dy8 cuboctahedra. All Dy–Dy bond lengths are 3.58 Å. In the second Dy site, Dy is bonded to four equivalent Yb and eight equivalent Dy atoms to form DyYb4Dy8 cuboctahedra that share corners with four equivalent DyYb4Dy8 cuboctahedra, corners with eight equivalent YbDy12 cuboctahedra, edges with twenty-four DyYb4Dy8 cuboctahedra, faces with six equivalent YbDy12 cuboctahedra, and faces with twelve DyYb4Dy8 cuboctahedra.
DOI: 10.17188/1677381
title: Materials Data on MgSi by Materials Project

description: MgSi is Magnesium tetraboride-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.76–2.99 Å. In the second Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.74–2.97 Å. In the third Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.77–2.98 Å. In the fourth Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.72–2.95 Å. In the fifth Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.76–2.91 Å. In the sixth Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.76–2.98 Å. There are six inequivalent Si sites. In the first Si site, Si is bonded in a 8-coordinate geometry to six Mg and two equivalent Si atoms. There are one shorter (2.42 Å) and one longer (2.58 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. There are one shorter (2.41 Å) and one longer (2.49 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. The Si–Si bond length is 2.47 Å. In the fourth Si site, Si is bonded in a 8-coordinate geometry to six Mg and two equivalent Si atoms. In the fifth Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. The Si–Si bond length is 2.41 Å. In the sixth Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms.
DOI: 10.17188/1677382
title: Materials Data on Y4MgNi by Materials Project

description: Y4NiMg crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mg is bonded to three equivalent Mg and nine Y atoms to form a mixture of face and corner-sharing MgY9Mg3 cuboctahedra. All Mg–Mg bond lengths are 3.09 Å. There are a spread of Mg–Y bond distances ranging from 3.29–3.52 Å. There are three inequivalent Y sites. In the first Y site, Y is bonded in a bent 150 degrees geometry to two equivalent Mg, four equivalent Y, and two equivalent Ni atoms. All Y–Y bond lengths are 3.63 Å. Both Y–Ni bond lengths are 2.80 Å. In the second Y site, Y is bonded in a 4-coordinate geometry to two equivalent Mg, ten Y, and two equivalent Ni atoms. There are two shorter (3.53 Å) and four longer (3.56 Å) Y–Y bond lengths. Both Y–Ni bond lengths are 3.53 Å. In the third Y site, Y is bonded in a 3-coordinate geometry to three equivalent Mg, three equivalent Y, and three equivalent Ni atoms. All Y–Ni bond lengths are 2.81 Å. Ni is bonded in a 6-coordinate geometry to nine Y atoms.
DOI: 10.17188/1677383
title: Materials Data on Fe2SbTe3 by Materials Project

description: Fe2SbTe3 is Marcasite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to one Sb1- and five Te+1.67- atoms to form FeSbTe5 octahedra that share corners with eight equivalent FeSb2Te4 octahedra, a cornercorner with one SbFe3Te tetrahedra, a cornercorner with one TeFe3Sb tetrahedra, and edges with two equivalent FeSbTe5 octahedra. The corner-sharing octahedra tilt angles range from 53–55°. The Fe–Sb bond length is 2.55 Å. There are one shorter (2.54 Å) and four longer (2.55 Å) Fe–Te bond lengths. In the second Fe3+ site, Fe3+ is bonded to two equivalent Sb1- and four Te+1.67- atoms to form FeSb2Te4 octahedra that share corners with eight equivalent FeSbTe5 octahedra, corners with two equivalent SbFe3Te tetrahedra, corners with two equivalent TeFe3Sb tetrahedra, and edges with two equivalent FeSb2Te4 octahedra. The corner-sharing octahedra tilt angles range from 53–55°. Both Fe–Sb bond lengths are 2.61 Å. There are a spread of Fe–Te bond distances ranging from 2.52–2.56 Å. Sb1- is bonded to three Fe3+ and one Te+1.67- atom to form distorted SbFe3Te tetrahedra that share corners with three FeSbTe5 octahedra, corners with two equivalent SbFe3Te tetrahedra, corners with three equivalent TeFe3Sb tetrahedra, and an edgeedge with one TeFe3Sb tetrahedra. The corner-sharing octahedra tilt angles range from 74–79°. The Sb–Te bond length is 2.91 Å. There are three inequivalent Te+1.67- sites. In the first Te+1.67- site, Te+1.67- is bonded to three Fe3+ and one Sb1- atom to form distorted TeFe3Sb tetrahedra that share corners with three FeSbTe5 octahedra, corners with two equivalent TeFe3Sb tetrahedra, corners with three equivalent SbFe3Te tetrahedra, and an edgeedge with one SbFe3Te tetrahedra. The corner-sharing octahedra tilt angles range from 76–81°. In the second Te+1.67- site, Te+1.67- is bonded in a 3-coordinate geometry to three Fe3+ atoms. In the third Te+1.67- site, Te+1.67- is bonded in a 3-coordinate geometry to three Fe3+ atoms.
DOI: 10.17188/1677384
title: Materials Data on PbWO4 by Materials Project

description: 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
DOI: 10.17188/1677385
title: Materials Data on Li3Fe(PO4)2 by Materials Project

description: 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
DOI: 10.17188/1677387
title: Materials Data on SrCoP2O7 by Materials Project

description: 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
DOI: 10.17188/1677389
title: Materials Data on Yb11Bi10 by Materials Project

description: Yb11Bi10 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are four inequivalent Yb sites. In the first Yb site, Yb is bonded in a 7-coordinate geometry to seven Bi atoms. There are a spread of Yb–Bi bond distances ranging from 3.26–3.55 Å. In the second Yb site, Yb is bonded to seven Bi atoms to form a mixture of distorted face, edge, and corner-sharing YbBi7 pentagonal bipyramids. There are a spread of Yb–Bi bond distances ranging from 3.25–3.70 Å. In the third Yb site, Yb is bonded in a 9-coordinate geometry to nine Bi atoms. There are four shorter (3.56 Å) and five longer (3.71 Å) Yb–Bi bond lengths. In the fourth Yb site, Yb is bonded in a 7-coordinate geometry to seven Bi atoms. There are a spread of Yb–Bi bond distances ranging from 3.05–3.85 Å. There are five inequivalent Bi sites. In the first Bi site, Bi is bonded in a 8-coordinate geometry to eight Yb atoms. In the second Bi site, Bi is bonded in a 9-coordinate geometry to nine Yb atoms. In the third Bi site, Bi is bonded in a 8-coordinate geometry to eight Yb atoms. In the fourth Bi site, Bi is bonded in a 10-coordinate geometry to eight Yb and two Bi atoms. There are one shorter (3.18 Å) and one longer (3.31 Å) Bi–Bi bond lengths. In the fifth Bi site, Bi is bonded in a 11-coordinate geometry to seven Yb and four Bi atoms. Both Bi–Bi bond lengths are 3.27 Å.
DOI: 10.17188/1677390
title: Materials Data on Na5CoCO5 by Materials Project

description: Na5CoCO5 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a see-saw-like geometry to four O2- atoms. There are two shorter (2.48 Å) and two longer (2.56 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.27–2.41 Å. In the third Na1+ site, Na1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are two shorter (2.40 Å) and two longer (2.43 Å) Na–O bond lengths. Co1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Co–O bond lengths are 1.77 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.30 Å) and two longer (1.31 Å) C–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to five Na1+ and one Co1+ atom to form corner-sharing ONa5Co octahedra. The corner-sharing octahedra tilt angles range from 0–11°. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one C4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one C4+ atom.
DOI: 10.17188/1677391
title: Materials Data on Sr2YTlNi2O7 by Materials Project

description: 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
DOI: 10.17188/1677392
title: Materials Data on Li2TiVO5 by Materials Project

description: 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
DOI: 10.17188/1677393
title: Materials Data on Sm(Mn2Ni)4 by Materials Project

description: Sm(Mn2Ni)4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sm is bonded in a 4-coordinate geometry to sixteen Mn and four equivalent Ni atoms. There are eight shorter (3.13 Å) and eight longer (3.21 Å) Sm–Mn bond lengths. All Sm–Ni bond lengths are 2.95 Å. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded to two equivalent Sm, six Mn, and four equivalent Ni atoms to form a mixture of distorted face, edge, and corner-sharing MnSm2Mn6Ni4 cuboctahedra. There are two shorter (2.41 Å) and four longer (2.43 Å) Mn–Mn bond lengths. All Mn–Ni bond lengths are 2.57 Å. In the second Mn site, Mn is bonded in a 12-coordinate geometry to two equivalent Sm, six Mn, and four equivalent Ni atoms. Both Mn–Mn bond lengths are 2.83 Å. There are two shorter (2.55 Å) and two longer (2.59 Å) Mn–Ni bond lengths. Ni is bonded in a 10-coordinate geometry to one Sm, eight Mn, and one Ni atom. The Ni–Ni bond length is 2.52 Å.
DOI: 10.17188/1677395
title: Materials Data on Li4Fe3Co3(NiO8)2 by Materials Project

description: 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
DOI: 10.17188/1677396
title: Materials Data on Bi14MoO24 by Materials Project

description: Bi14MoO24 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Mo6+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Mo–O bond lengths are 1.89 Å. There are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.13–2.67 Å. In the second Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.27–2.71 Å. In the third Bi3+ site, Bi3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.37 Å) and four longer (2.71 Å) Bi–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the second O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo6+ and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms.
DOI: 10.17188/1677397
title: Materials Data on V2CoH4C4(NO3)2 by Materials Project

description: 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
DOI: 10.17188/1677398
title: Materials Data on KCuTeO6 by Materials Project

description: KCuTeO6 crystallizes in the trigonal P312 space group. The structure is three-dimensional. K is bonded in a 6-coordinate geometry to six equivalent O atoms. All K–O bond lengths are 2.78 Å. Cu is bonded to six equivalent O atoms to form CuO6 octahedra that share edges with three equivalent TeO6 octahedra. All Cu–O bond lengths are 1.92 Å. Te is bonded to six equivalent O atoms to form TeO6 octahedra that share edges with three equivalent CuO6 octahedra. All Te–O bond lengths are 1.95 Å. O is bonded in a distorted trigonal planar geometry to one K, one Cu, and one Te atom.
DOI: 10.17188/1677400
title: Materials Data on BaNaFeF6 by Materials Project

description: NaBaFeF6 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Na–F bond distances ranging from 2.34–2.92 Å. In the second Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Na–F bond distances ranging from 2.35–2.83 Å. There are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Ba–F bond distances ranging from 2.66–3.26 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Ba–F bond distances ranging from 2.63–3.28 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Fe–F bond distances ranging from 1.94–1.98 Å. In the second Fe3+ site, Fe3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Fe–F bond distances ranging from 1.93–1.99 Å. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to one Na1+, two Ba2+, and one Fe3+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Na1+, two equivalent Ba2+, and one Fe3+ atom. In the third F1- site, F1- is bonded in a 4-coordinate geometry to two Na1+, one Ba2+, and one Fe3+ atom. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to one Na1+, two Ba2+, and one Fe3+ atom. In the fifth F1- site, F1- is bonded in a 1-coordinate geometry to one Na1+, two Ba2+, and one Fe3+ atom. In the sixth F1- site, F1- is bonded in a 2-coordinate geometry to one Na1+, two equivalent Ba2+, and one Fe3+ atom. In the seventh F1- site, F1- is bonded in a 4-coordinate geometry to two Na1+, one Ba2+, and one Fe3+ atom. In the eighth F1- site, F1- is bonded in a 4-coordinate geometry to two Na1+, one Ba2+, and one Fe3+ atom. In the ninth F1- site, F1- is bonded in a 2-coordinate geometry to one Na1+, two Ba2+, and one Fe3+ atom. In the tenth F1- site, F1- is bonded in a 1-coordinate geometry to one Na1+, two Ba2+, and one Fe3+ atom. In the eleventh F1- site, F1- is bonded in a 1-coordinate geometry to one Na1+, two Ba2+, and one Fe3+ atom. In the twelfth F1- site, F1- is bonded in a 4-coordinate geometry to two Na1+, one Ba2+, and one Fe3+ atom.
DOI: 10.17188/1677401
title: Materials Data on Cs2HfCl6 by Materials Project

description: Cs2HfCl6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, and faces with four equivalent HfCl6 octahedra. All Cs–Cl bond lengths are 3.79 Å. Hf4+ is bonded to six equivalent Cl1- atoms to form HfCl6 octahedra that share faces with eight equivalent CsCl12 cuboctahedra. All Hf–Cl bond lengths are 2.47 Å. Cl1- is bonded in a distorted single-bond geometry to four equivalent Cs1+ and one Hf4+ atom.
DOI: 10.17188/1677402
title: Materials Data on MnAg4P6(HO3)6 by Materials Project

description: MnAg4P6(HO9)2(H2)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of two hydrogen molecules and one MnAg4P6(HO9)2 framework. In the MnAg4P6(HO9)2 framework, Mn2+ is bonded in a square co-planar geometry to two equivalent H and two equivalent O2- atoms. Both Mn–H bond lengths are 1.68 Å. Both Mn–O bond lengths are 2.06 Å. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Ag–O bond distances ranging from 2.21–2.53 Å. In the second Ag1+ site, Ag1+ is bonded to five O2- atoms to form AgO5 trigonal bipyramids that share corners with five PO4 tetrahedra and an edgeedge with one AgO5 trigonal bipyramid. There are a spread of Ag–O bond distances ranging from 2.25–2.52 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two PO4 tetrahedra and corners with three equivalent AgO5 trigonal bipyramids. There is two shorter (1.51 Å) and two longer (1.63 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two PO4 tetrahedra and a cornercorner with one AgO5 trigonal bipyramid. There are a spread of P–O bond distances ranging from 1.50–1.65 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two PO4 tetrahedra and a cornercorner with one AgO5 trigonal bipyramid. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. H is bonded in a single-bond geometry to one Mn2+ atom. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Ag1+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn2+ 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 two P5+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Ag1+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ag1+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Ag1+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Ag1+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms.
DOI: 10.17188/1677403
title: Materials Data on NaZnSiO4 by Materials Project

description: NaZnSiO4 is Covellite-derived structured and crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Na is bonded to five O atoms to form NaO5 trigonal bipyramids that share corners with three equivalent ZnO4 tetrahedra, corners with five equivalent SiO4 tetrahedra, and corners with four equivalent NaO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.37–2.54 Å. Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with two equivalent ZnO4 tetrahedra, corners with four equivalent SiO4 tetrahedra, and corners with three equivalent NaO5 trigonal bipyramids. There are a spread of Zn–O bond distances ranging from 1.94–2.01 Å. Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four equivalent ZnO4 tetrahedra and corners with five equivalent NaO5 trigonal bipyramids. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. There are four inequivalent O sites. In the first O site, O is bonded to two equivalent Na, one Zn, and one Si atom to form distorted corner-sharing ONa2ZnSi tetrahedra. In the second O site, O is bonded in a distorted trigonal planar geometry to one Na, one Zn, and one Si atom. In the third O site, O is bonded in a trigonal planar geometry to two equivalent Zn and one Si atom. In the fourth O site, O is bonded in a distorted trigonal non-coplanar geometry to two equivalent Na and one Si atom.
DOI: 10.17188/1677404
title: Materials Data on PtC2(NO2)2 by Materials Project

description: PtC2(NO2)2 crystallizes in the monoclinic P2_1/m space group. The structure is zero-dimensional and consists of two 41349-15-9 molecules. Pt6+ is bonded in a rectangular see-saw-like geometry to two equivalent N3- and two equivalent O2- atoms. Both Pt–N bond lengths are 1.79 Å. Both Pt–O bond lengths are 2.10 Å. C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.23 Å) and one longer (1.31 Å) C–O bond length. N3- is bonded in a distorted single-bond geometry to one Pt6+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pt6+ and one C4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C4+ atom.