cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1267194
title: Materials Data on TaNO by Materials Project

description: TaON crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional and consists of one TaO ribbon oriented in the (0, 0, 1) direction and one Ta2N3O2 framework. In the TaO ribbon, Ta5+ is bonded in a linear geometry to two equivalent O2- atoms. Both Ta–O bond lengths are 1.96 Å. O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the Ta2N3O2 framework, Ta5+ is bonded to three equivalent N3- and two equivalent O2- atoms to form corner-sharing TaN3O2 trigonal bipyramids. All Ta–N bond lengths are 1.93 Å. Both Ta–O bond lengths are 1.96 Å. N3- is bonded in a linear geometry to two equivalent Ta5+ atoms. O2- is bonded in a linear geometry to two equivalent Ta5+ atoms.
DOI: 10.17188/1267195
title: Materials Data on YbNbO4 by Materials Project

description: YbNbO4 is Zircon-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Yb3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are two shorter (2.39 Å) and six longer (2.40 Å) Yb–O bond lengths. Nb5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.90 Å) and two longer (1.91 Å) Nb–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Yb3+ and one Nb5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Yb3+ and one Nb5+ atom.
DOI: 10.17188/1267196
title: Materials Data on ErBi2BrO4 by Materials Project

description: ErBi2O4Br is alpha bismuth trifluoride-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Er3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Er–O bond lengths are 2.38 Å. Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Br1- atoms. All Bi–O bond lengths are 2.25 Å. All Bi–Br bond lengths are 3.50 Å. O2- is bonded to two equivalent Er3+ and two equivalent Bi3+ atoms to form a mixture of edge and corner-sharing OEr2Bi2 tetrahedra. Br1- is bonded in a body-centered cubic geometry to eight equivalent Bi3+ atoms.
DOI: 10.17188/1267197
title: Materials Data on HoBi2BrO4 by Materials Project

description: HoBi2O4Br is alpha bismuth trifluoride-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ho3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Ho–O bond lengths are 2.39 Å. Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Br1- atoms. All Bi–O bond lengths are 2.25 Å. All Bi–Br bond lengths are 3.51 Å. O2- is bonded to two equivalent Ho3+ and two equivalent Bi3+ atoms to form a mixture of edge and corner-sharing OHo2Bi2 tetrahedra. Br1- is bonded in a body-centered cubic geometry to eight equivalent Bi3+ atoms.
DOI: 10.17188/1267198
title: Materials Data on KClO4 by Materials Project

description: KClO4 crystallizes in the cubic F-43m space group. The structure is three-dimensional. K is bonded in a 12-coordinate geometry to twelve equivalent O atoms. All K–O bond lengths are 3.20 Å. O is bonded in a single-bond geometry to three equivalent K and one Cl atom. The O–Cl bond length is 1.47 Å. Cl is bonded in a tetrahedral geometry to four equivalent O atoms.
DOI: 10.17188/1267199
title: Materials Data on K4CO4 by Materials Project

description: K4CO4 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. K1+ is bonded in a 5-coordinate geometry to four equivalent O2- atoms. There are a spread of K–O bond distances ranging from 2.53–2.88 Å. C4+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All C–O bond lengths are 1.43 Å. O2- is bonded in a distorted single-bond geometry to four equivalent K1+ and one C4+ atom.
DOI: 10.17188/1267200
title: Materials Data on LaBi2IO4 by Materials Project

description: LaBi2O4I is alpha bismuth trifluoride-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. La3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All La–O bond lengths are 2.52 Å. Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent I1- atoms. All Bi–O bond lengths are 2.28 Å. All Bi–I bond lengths are 3.68 Å. O2- is bonded to two equivalent La3+ and two equivalent Bi3+ atoms to form a mixture of edge and corner-sharing OLa2Bi2 tetrahedra. I1- is bonded in a distorted body-centered cubic geometry to eight equivalent Bi3+ atoms.
DOI: 10.17188/1267201
title: Materials Data on Nd2AlNO3 by Materials Project

description: Nd2AlO3N is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to one N3- and eight O2- atoms. The Nd–N bond length is 2.37 Å. There are four shorter (2.55 Å) and four longer (2.66 Å) Nd–O bond lengths. In the second Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to four equivalent N3- and five O2- atoms. All Nd–N bond lengths are 2.66 Å. There are one shorter (2.39 Å) and four longer (2.66 Å) Nd–O bond lengths. Al3+ is bonded to one N3- and five O2- atoms to form corner-sharing AlNO5 octahedra. The corner-sharing octahedral tilt angles are 10°. The Al–N bond length is 2.02 Å. There are four shorter (1.87 Å) and one longer (2.17 Å) Al–O bond lengths. N3- is bonded to five Nd3+ and one Al3+ atom to form distorted NNd5Al octahedra that share a cornercorner with one ONd5Al octahedra, corners with four equivalent NNd5Al octahedra, edges with four equivalent NNd5Al octahedra, and edges with four equivalent ONd5Al octahedra. The corner-sharing octahedra tilt angles range from 0–12°. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to five Nd3+ and one Al3+ atom to form distorted ONd5Al octahedra that share a cornercorner with one NNd5Al octahedra, corners with four equivalent ONd5Al octahedra, edges with four equivalent NNd5Al octahedra, and edges with four equivalent ONd5Al octahedra. The corner-sharing octahedra tilt angles range from 0–12°. In the second O2- site, O2- is bonded in a distorted linear geometry to four Nd3+ and two equivalent Al3+ atoms.
DOI: 10.17188/1267202
title: Materials Data on PdSeO3 by Materials Project

description: PdSeO3 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one PdSeO3 sheet oriented in the (0, 0, 1) direction. Pd2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.04 Å) and two longer (2.05 Å) Pd–O bond lengths. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.71 Å) and one longer (1.84 Å) Se–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Pd2+ and one Se4+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Pd2+ and one Se4+ atom.
DOI: 10.17188/1267203
title: Materials Data on Na4CO4 by Materials Project

description: Na4CO4 crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. Na1+ is bonded in a 5-coordinate geometry to five equivalent O2- atoms. There are a spread of Na–O bond distances ranging from 2.27–2.58 Å. C4+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All C–O bond lengths are 1.44 Å. O2- is bonded in a distorted single-bond geometry to five equivalent Na1+ and one C4+ atom.
DOI: 10.17188/1267204
title: Materials Data on CsClO4 by Materials Project

description: CsClO4 crystallizes in the cubic F-43m space group. The structure is three-dimensional. Cs is bonded in a 12-coordinate geometry to twelve equivalent O atoms. All Cs–O bond lengths are 3.42 Å. O is bonded in a single-bond geometry to three equivalent Cs and one Cl atom. The O–Cl bond length is 1.47 Å. Cl is bonded in a tetrahedral geometry to four equivalent O atoms.
DOI: 10.17188/1267249
title: Materials Data on Sn3PO4F3 by Materials Project

description: Sn3F3PO4 crystallizes in the trigonal R3 space group. The structure is three-dimensional. Sn2+ is bonded in a distorted rectangular see-saw-like geometry to two O2- and two equivalent F1- atoms. There are one shorter (2.15 Å) and one longer (2.59 Å) Sn–O bond lengths. There are one shorter (2.12 Å) and one longer (2.33 Å) Sn–F bond lengths. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.55 Å) and one longer (1.57 Å) P–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Sn2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Sn2+ and one P5+ atom. F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Sn2+ atoms.
DOI: 10.17188/1267250
title: Materials Data on KNO2 by Materials Project

description: KNO2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are a spread of K–O bond distances ranging from 2.80–2.94 Å. N3+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both N–O bond lengths are 1.28 Å. O2- is bonded in a 1-coordinate geometry to three equivalent K1+ and one N3+ atom.
DOI: 10.17188/1267251
title: Materials Data on LaCuTeO by Materials Project

description: LaCuOTe is Parent of FeAs superconductors structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. La3+ is bonded in a 4-coordinate geometry to four equivalent Te2- and four equivalent O2- atoms. All La–Te bond lengths are 3.49 Å. All La–O bond lengths are 2.40 Å. Cu1+ is bonded to four equivalent Te2- atoms to form CuTe4 tetrahedra that share corners with four equivalent CuTe4 tetrahedra, corners with twelve equivalent OLa4Te4 tetrahedra, edges with two equivalent OLa4Te4 tetrahedra, and edges with four equivalent CuTe4 tetrahedra. All Cu–Te bond lengths are 2.66 Å. Te2- is bonded in a 12-coordinate geometry to four equivalent La3+, four equivalent Cu1+, and four equivalent O2- atoms. All Te–O bond lengths are 3.69 Å. O2- is bonded to four equivalent La3+ and four equivalent Te2- atoms to form OLa4Te4 tetrahedra that share corners with twelve equivalent CuTe4 tetrahedra, edges with two equivalent CuTe4 tetrahedra, edges with four equivalent OLa4Te4 tetrahedra, and faces with four equivalent OLa4Te4 tetrahedra.
DOI: 10.17188/1267252
title: Materials Data on SiO2 by Materials Project

description: SiO2 is high (beta) Cristobalite structured and crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Si4+ is bonded to four equivalent O2- atoms to form corner-sharing SiO4 tetrahedra. All Si–O bond lengths are 1.63 Å. O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms.
DOI: 10.17188/1267253
title: Materials Data on Na3AlF6 by Materials Project

description: Na3AlF6 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of Na–F bond distances ranging from 2.62–3.09 Å. In the second Na1+ site, Na1+ is bonded to six F1- atoms to form NaF6 octahedra that share corners with six equivalent AlF6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are four shorter (2.20 Å) and two longer (2.21 Å) Na–F bond lengths. Al3+ is bonded to six F1- atoms to form AlF6 octahedra that share corners with six equivalent NaF6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. All Al–F bond lengths are 1.82 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to five Na1+ and one Al3+ atom. In the second F1- site, F1- is bonded in a distorted linear geometry to five Na1+ and one Al3+ atom.
DOI: 10.17188/1267254
title: Materials Data on Rb(CO)2 by Materials Project

description: Rb(CO)2 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two Rb(CO)2 sheets oriented in the (1, 0, 0) direction. Rb is bonded in a 6-coordinate geometry to six equivalent O atoms. There are a spread of Rb–O bond distances ranging from 2.90–3.06 Å. C is bonded in a distorted single-bond geometry to one O atom. The C–O bond length is 1.27 Å. O is bonded in a distorted single-bond geometry to three equivalent Rb and one C atom.
DOI: 10.17188/1267255
title: Materials Data on BaBi4(IO2)2 by Materials Project

description: BaOBi2O3(BiI)2 crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two BaOBi2O3 sheets oriented in the (0, 0, 1) direction and four BiI sheets oriented in the (0, 0, 1) direction. In each BaOBi2O3 sheet, Ba2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Ba–O bond lengths are 2.76 Å. Bi2+ is bonded to four equivalent O2- atoms to form distorted corner-sharing BiO4 trigonal pyramids. All Bi–O bond lengths are 2.24 Å. O2- is bonded to two equivalent Ba2+ and two equivalent Bi2+ atoms to form a mixture of distorted corner and edge-sharing OBa2Bi2 tetrahedra. In each BiI sheet, Bi2+ is bonded in a 4-coordinate geometry to four equivalent I1- atoms. All Bi–I bond lengths are 3.51 Å. I1- is bonded in a 4-coordinate geometry to four equivalent Bi2+ atoms.
DOI: 10.17188/1267256
title: Materials Data on HgPb2(ClO)2 by Materials Project

description: HgPb2(OCl)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Hg2+ is bonded in a distorted linear geometry to two equivalent O2- and four equivalent Cl1- atoms. Both Hg–O bond lengths are 2.08 Å. All Hg–Cl bond lengths are 3.06 Å. Pb2+ is bonded in a 3-coordinate geometry to three equivalent O2- and five equivalent Cl1- atoms. There are one shorter (2.40 Å) and two longer (2.44 Å) Pb–O bond lengths. There are a spread of Pb–Cl bond distances ranging from 3.34–3.47 Å. O2- is bonded to one Hg2+ and three equivalent Pb2+ atoms to form a mixture of corner and edge-sharing OHgPb3 tetrahedra. Cl1- is bonded in a 7-coordinate geometry to two equivalent Hg2+ and five equivalent Pb2+ atoms.
DOI: 10.17188/1267257
title: Materials Data on Y2C(NO)2 (SG:164) 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: 10.17188/1267258
title: Materials Data on V7O3 (SG:12) 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: 10.17188/1267259
title: Materials Data on Sr2Cu(BrO)2 by Materials Project

description: Sr2CuO2Br2 crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two Sr2CuO2Br2 sheets oriented in the (0, 0, 1) direction. Sr2+ is bonded in a 8-coordinate geometry to four equivalent O2- and four equivalent Br1- atoms. All Sr–O bond lengths are 2.62 Å. All Sr–Br bond lengths are 3.19 Å. Cu2+ is bonded in a square co-planar geometry to four equivalent O2- and two equivalent Br1- atoms. All Cu–O bond lengths are 2.00 Å. Both Cu–Br bond lengths are 3.18 Å. O2- is bonded to four equivalent Sr2+ and two equivalent Cu2+ atoms to form a mixture of edge, face, and corner-sharing OSr4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. Br1- is bonded in a 5-coordinate geometry to four equivalent Sr2+ and one Cu2+ atom.
DOI: 10.17188/1267260
title: Materials Data on CaSnO3 by Materials Project

description: CaSnO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one tin powder molecule and one CaO3 framework. In the CaO3 framework, Ca2+ is bonded to six equivalent O2- atoms to form corner-sharing CaO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ca–O bond lengths are 2.17 Å. O2- is bonded in a linear geometry to two equivalent Ca2+ atoms.
DOI: 10.17188/1267261
title: Materials Data on Li(CO)2 by Materials Project

description: Li(CO)2 crystallizes in the monoclinic C2/m space group. The structure is one-dimensional and consists of two Li(CO)2 ribbons oriented in the (0, 0, 1) direction. Li is bonded to four O atoms to form a mixture of edge and corner-sharing LiO4 tetrahedra. There are two shorter (1.98 Å) and two longer (2.02 Å) Li–O bond lengths. There are two inequivalent C sites. In the first C site, C is bonded in a distorted single-bond geometry to one O atom. The C–O bond length is 1.27 Å. In the second C site, C is bonded in a distorted single-bond geometry to one O atom. The C–O bond length is 1.26 Å. There are two inequivalent O sites. In the first O site, O is bonded in a distorted T-shaped geometry to two equivalent Li and one C atom. In the second O site, O is bonded in a trigonal planar geometry to two equivalent Li and one C atom.
DOI: 10.17188/1267262
title: Materials Data on SrSnO3 by Materials Project

description: SrSnO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sr2+ is bonded to twelve equivalent O2- atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, and faces with eight equivalent SnO6 octahedra. All Sr–O bond lengths are 2.91 Å. Sn4+ is bonded to six equivalent O2- atoms to form SnO6 octahedra that share corners with six equivalent SnO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sn–O bond lengths are 2.06 Å. O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Sn4+ atoms.
DOI: 10.17188/1267263
title: Materials Data on AgPS3 by Materials Project

description: AgPS3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ag1+ is bonded to four S2- atoms to form distorted AgS4 tetrahedra that share corners with four equivalent PS4 tetrahedra and edges with two equivalent AgS4 tetrahedra. There are two shorter (2.62 Å) and two longer (2.63 Å) Ag–S bond lengths. P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share corners with four equivalent AgS4 tetrahedra and an edgeedge with one PS4 tetrahedra. There are a spread of P–S bond distances ranging from 2.01–2.14 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ag1+ and one P5+ atom. In the second S2- site, S2- is bonded in an L-shaped geometry to two equivalent P5+ atoms. In the third S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ag1+ and one P5+ atom.
DOI: 10.17188/1267264
title: Materials Data on LiAlAs2O7 (SG:5) 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: 10.17188/1267265
title: Materials Data on Na3SO4F by Materials Project

description: Na3SO4F crystallizes in the trigonal R3m space group. The structure is three-dimensional and consists of three hydrofluoric acid molecules and one Na3SO4 framework. In the Na3SO4 framework, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.37 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.49 Å) and three longer (1.50 Å) S–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Na1+ and one S6+ atom to form a mixture of corner and edge-sharing ONa3S trigonal pyramids. In the second O2- site, O2- is bonded to three equivalent Na1+ and one S6+ atom to form a mixture of corner and edge-sharing ONa3S trigonal pyramids.
DOI: 10.17188/1267266
title: Materials Data on RuO4 by Materials Project

description: RuO4 is Silicon tetrafluoride-like structured and crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four ruthenium(iv) hydroxide molecules. Ru is bonded in a tetrahedral geometry to four O atoms. All Ru–O bond lengths are 1.71 Å. There are two inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Ru atom. In the second O site, O is bonded in a single-bond geometry to one Ru atom.
DOI: 10.17188/1267267
title: Materials Data on TbBi2ClO4 by Materials Project

description: TbBi2O4Cl is alpha bismuth trifluoride-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Tb3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Tb–O bond lengths are 2.40 Å. Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Cl1- atoms. All Bi–O bond lengths are 2.25 Å. All Bi–Cl bond lengths are 3.43 Å. O2- is bonded to two equivalent Tb3+ and two equivalent Bi3+ atoms to form a mixture of edge and corner-sharing OTb2Bi2 tetrahedra. Cl1- is bonded in a body-centered cubic geometry to eight equivalent Bi3+ atoms.
DOI: 10.17188/1267268
title: Materials Data on Rb2Co2O3 (SG:62) 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: 10.17188/1267269
title: Materials Data on Nb2Cd2O7 by Materials Project

description: Cd2Nb2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Nb5+ is bonded to six equivalent O2- atoms to form NbO6 octahedra that share corners with six equivalent NbO6 octahedra and edges with six equivalent CdO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 42°. All Nb–O bond lengths are 2.00 Å. Cd2+ is bonded to eight O2- atoms to form distorted CdO8 hexagonal bipyramids that share edges with six equivalent CdO8 hexagonal bipyramids and edges with six equivalent NbO6 octahedra. There are two shorter (2.29 Å) and six longer (2.68 Å) Cd–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Cd2+ atoms to form corner-sharing OCd4 tetrahedra. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and two equivalent Cd2+ atoms.
DOI: 10.17188/1267270
title: Materials Data on Co(PO3)2 (SG:15) 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