cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1672669
title: Materials Data on Ho12Ni6Pb by Materials Project

description: Ho12Ni6Pb crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Ho is bonded in a 1-coordinate geometry to four equivalent Ni and one Pb atom. There are a spread of Ho–Ni bond distances ranging from 2.62–3.48 Å. The Ho–Pb bond length is 3.46 Å. Ni is bonded in a 2-coordinate geometry to eight equivalent Ho and one Ni atom. The Ni–Ni bond length is 2.38 Å. Pb is bonded in a cuboctahedral geometry to twelve equivalent Ho atoms.
DOI: 10.17188/1672670
title: Materials Data on Tm2MgSe4 by Materials Project

description: MgTm2Se4 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Mg2+ is bonded in a 4-coordinate geometry to eight equivalent Se2- atoms. There are four shorter (2.72 Å) and four longer (3.28 Å) Mg–Se bond lengths. Tm3+ is bonded in a 8-coordinate geometry to eight equivalent Se2- atoms. There are a spread of Tm–Se bond distances ranging from 2.79–3.25 Å. Se2- is bonded in a 6-coordinate geometry to two equivalent Mg2+ and four equivalent Tm3+ atoms.
DOI: 10.17188/1672671
title: Materials Data on Rb2ScInCl6 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: 10.17188/1672672
title: Materials Data on Ni 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: 10.17188/1672673
title: Materials Data on K4V5CuClO15 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: 10.17188/1672674
title: Materials Data on Dy(BRh)4 by Materials Project

description: DyRh4B4 crystallizes in the tetragonal P4_2/nmc space group. The structure is three-dimensional. Dy is bonded in a 12-coordinate geometry to twelve equivalent Rh and twelve equivalent B atoms. There are four shorter (2.97 Å) and eight longer (3.18 Å) Dy–Rh bond lengths. There are eight shorter (3.04 Å) and four longer (3.14 Å) Dy–B bond lengths. Rh is bonded in a 5-coordinate geometry to three equivalent Dy and five equivalent B atoms. There are a spread of Rh–B bond distances ranging from 2.21–2.25 Å. B is bonded in a 6-coordinate geometry to three equivalent Dy, five equivalent Rh, and one B atom. The B–B bond length is 1.80 Å.
DOI: 10.17188/1672675
title: Materials Data on Gd4(SiS4)3 by Materials Project

description: Gd4(SiS4)3 crystallizes in the trigonal R3c space group. The structure is three-dimensional. there are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 6-coordinate geometry to nine S2- atoms. There are a spread of Gd–S bond distances ranging from 2.83–3.34 Å. In the second Gd3+ site, Gd3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Gd–S bond distances ranging from 2.80–3.01 Å. Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Si–S bond distances ranging from 2.12–2.18 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Gd3+ and one Si4+ atom. In the second S2- site, S2- is bonded to three Gd3+ and one Si4+ atom to form a mixture of distorted edge and corner-sharing SGd3Si tetrahedra. In the third S2- site, S2- is bonded in a 1-coordinate geometry to three Gd3+ and one Si4+ atom. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Gd3+ and one Si4+ atom.
DOI: 10.17188/1672676
title: Materials Data on KCo(N3O4)2 by Materials Project

description: K(NO2)4CoN2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is one-dimensional and consists of four diamino cobalt molecules and two K(NO2)4 ribbons oriented in the (1, 0, 0) direction. In each K(NO2)4 ribbon, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.84–3.11 Å. There are four inequivalent N2+ sites. In the first N2+ site, N2+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both N–O bond lengths are 1.23 Å. In the second N2+ site, N2+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.25 Å) N–O bond length. In the third N2+ site, N2+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.22 Å) and one longer (1.23 Å) N–O bond length. In the fourth N2+ site, N2+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.23 Å) and one longer (1.24 Å) N–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one N2+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one K1+ and one N2+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to two equivalent K1+ and one N2+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to two equivalent K1+ and one N2+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one N2+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one N2+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one N2+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one N2+ atom.
DOI: 10.17188/1672677
title: Materials Data on Ca3Zr2Fe2SiO12 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: 10.17188/1672678
title: Materials Data on Na5Mn3F14 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: 10.17188/1672679
title: Materials Data on Ba2SmPaO6 by Materials Project

description: Ba2PaSmO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent PaO6 octahedra, and faces with four equivalent SmO6 octahedra. All Ba–O bond lengths are 3.18 Å. Pa5+ is bonded to six equivalent O2- atoms to form PaO6 octahedra that share corners with six equivalent SmO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Pa–O bond lengths are 2.18 Å. Sm3+ is bonded to six equivalent O2- atoms to form SmO6 octahedra that share corners with six equivalent PaO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sm–O bond lengths are 2.31 Å. O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Pa5+, and one Sm3+ atom.
DOI: 10.17188/1672681
title: Materials Data on MgTiVS4 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: 10.17188/1672682
title: Materials Data on KSNO by Materials Project

description: KNSO crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. K1+ is bonded in a 3-coordinate geometry to three equivalent O2- atoms. There are a spread of K–O bond distances ranging from 2.78–3.09 Å. N3+ is bonded in a single-bond geometry to one S2- atom. The N–S bond length is 1.48 Å. S2- is bonded in a bent 120 degrees geometry to one N3+ and one O2- atom. The S–O bond length is 1.52 Å. O2- is bonded in a 4-coordinate geometry to three equivalent K1+ and one S2- atom.
DOI: 10.17188/1672684
title: Materials Data on Sr2CoO4 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: 10.17188/1672686
title: Materials Data on LiNiO2 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: 10.17188/1672687
title: Materials Data on LiMn3CrO8 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: 10.17188/1672689
title: Materials Data on LuGaNi2 by Materials Project

description: LuNi2Ga is Frank-Kasper $\mu$ Phase-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are three inequivalent Lu sites. In the first Lu site, Lu is bonded in a 12-coordinate geometry to three equivalent Ni and nine equivalent Ga atoms. All Lu–Ni bond lengths are 2.99 Å. There are six shorter (2.98 Å) and three longer (3.02 Å) Lu–Ga bond lengths. In the second Lu site, Lu is bonded in a 12-coordinate geometry to twelve Ni atoms. There are six shorter (2.89 Å) and six longer (3.01 Å) Lu–Ni bond lengths. In the third Lu site, Lu is bonded in a 6-coordinate geometry to twelve Ni and six equivalent Ga atoms. There are six shorter (2.94 Å) and six longer (3.18 Å) Lu–Ni bond lengths. All Lu–Ga bond lengths are 3.27 Å. There are five inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Lu, three equivalent Ni, and three equivalent Ga atoms. All Ni–Ni bond lengths are 2.44 Å. All Ni–Ga bond lengths are 2.47 Å. In the second Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Lu, three equivalent Ni, and three equivalent Ga atoms. All Ni–Ni bond lengths are 2.47 Å. All Ni–Ga bond lengths are 2.46 Å. In the third Ni site, Ni is bonded to six equivalent Lu and six equivalent Ni atoms to form NiLu6Ni6 cuboctahedra that share corners with twelve equivalent NiLu5Ni7 cuboctahedra, edges with six equivalent NiLu6Ni6 cuboctahedra, and faces with eighteen equivalent NiLu5Ni7 cuboctahedra. All Ni–Ni bond lengths are 2.48 Å. In the fourth Ni site, Ni is bonded to six equivalent Lu and six equivalent Ga atoms to form NiLu6Ga6 cuboctahedra that share corners with twelve equivalent GaLu5Ga4Ni3 cuboctahedra, edges with six equivalent NiLu6Ga6 cuboctahedra, and faces with eighteen equivalent GaLu5Ga4Ni3 cuboctahedra. All Ni–Ga bond lengths are 2.57 Å. In the fifth Ni site, Ni is bonded to five Lu and seven Ni atoms to form NiLu5Ni7 cuboctahedra that share corners with six equivalent GaLu5Ga4Ni3 cuboctahedra, corners with eleven NiLu6Ni6 cuboctahedra, edges with four equivalent NiLu5Ni7 cuboctahedra, edges with four equivalent GaLu5Ga4Ni3 cuboctahedra, a faceface with one GaLu5Ga4Ni3 cuboctahedra, and faces with thirteen NiLu6Ni6 cuboctahedra. There are two shorter (2.53 Å) and two longer (2.56 Å) Ni–Ni bond lengths. Ga is bonded to five Lu, three Ni, and four equivalent Ga atoms to form distorted GaLu5Ga4Ni3 cuboctahedra that share corners with eight NiLu6Ga6 cuboctahedra, corners with nine equivalent GaLu5Ga4Ni3 cuboctahedra, edges with four equivalent NiLu5Ni7 cuboctahedra, edges with four equivalent GaLu5Ga4Ni3 cuboctahedra, faces with four NiLu6Ga6 cuboctahedra, and faces with ten equivalent GaLu5Ga4Ni3 cuboctahedra. There are two shorter (2.54 Å) and two longer (2.56 Å) Ga–Ga bond lengths.
DOI: 10.17188/1672690
title: Materials Data on YbCd2 by Materials Project

description: YbCd2 is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Yb is bonded in a 12-coordinate geometry to twelve Cd atoms. There are a spread of Yb–Cd bond distances ranging from 3.48–3.53 Å. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded to six equivalent Yb and six equivalent Cd atoms to form a mixture of edge, face, and corner-sharing CdYb6Cd6 cuboctahedra. All Cd–Cd bond lengths are 3.05 Å. In the second Cd site, Cd is bonded to six equivalent Yb and six Cd atoms to form a mixture of edge, face, and corner-sharing CdYb6Cd6 cuboctahedra. There are two shorter (2.91 Å) and two longer (3.04 Å) Cd–Cd bond lengths.
DOI: 10.17188/1672691
title: Materials Data on LiHg2Rh by Materials Project

description: LiRhHg2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two LiRhHg2 ribbons oriented in the (1, 0, 0) direction. Li is bonded in a linear geometry to two equivalent Hg atoms. Both Li–Hg bond lengths are 2.68 Å. Rh is bonded in a linear geometry to two equivalent Hg atoms. Both Rh–Hg bond lengths are 2.66 Å. Hg is bonded in a linear geometry to one Li and one Rh atom.
DOI: 10.17188/1672692
title: Materials Data on In4Bi by Materials Project

description: (In)2In2Bi crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two In sheets oriented in the (0, 0, 1) direction and one In2Bi sheet oriented in the (0, 0, 1) direction. In each In sheet, In is bonded in a 8-coordinate geometry to four equivalent In atoms. All In–In bond lengths are 3.25 Å. In the In2Bi sheet, In is bonded in a 8-coordinate geometry to four equivalent In and two equivalent Bi atoms. All In–In bond lengths are 3.25 Å. Both In–Bi bond lengths are 3.56 Å. Bi is bonded in a 8-coordinate geometry to four equivalent In and four equivalent Bi atoms. All Bi–Bi bond lengths are 3.25 Å.
DOI: 10.17188/1672693
title: Materials Data on TiMoP2 by Materials Project

description: TiMoP2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Ti4+ is bonded to six equivalent P3- atoms to form TiP6 octahedra that share corners with twelve equivalent MoP6 octahedra, edges with six equivalent TiP6 octahedra, and faces with two equivalent MoP6 octahedra. The corner-sharing octahedral tilt angles are 44°. All Ti–P bond lengths are 2.48 Å. Mo2+ is bonded to six equivalent P3- atoms to form MoP6 octahedra that share corners with twelve equivalent TiP6 octahedra, edges with six equivalent MoP6 octahedra, and faces with two equivalent TiP6 octahedra. The corner-sharing octahedral tilt angles are 44°. All Mo–P bond lengths are 2.48 Å. P3- is bonded in a 6-coordinate geometry to three equivalent Ti4+ and three equivalent Mo2+ atoms.
DOI: 10.17188/1672694
title: Materials Data on MnH10C2N4O7 by Materials Project

description: MnC2H8(N2O3)2H2O crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight water molecules and four MnC2H8(N2O3)2 clusters. In each MnC2H8(N2O3)2 cluster, Mn2+ is bonded in an octahedral geometry to two N+1.50- and four O2- atoms. There are one shorter (2.28 Å) and one longer (2.30 Å) Mn–N bond lengths. There are a spread of Mn–O bond distances ranging from 2.12–2.27 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a water-like geometry to two N+1.50- atoms. Both C–N bond lengths are 1.35 Å. In the second C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.27 Å) and one longer (1.28 Å) C–O bond length. There are four inequivalent N+1.50- sites. In the first N+1.50- site, N+1.50- is bonded in a 1-coordinate geometry to one Mn2+, one C4+, and one N+1.50- atom. The N–N bond length is 1.33 Å. In the second N+1.50- site, N+1.50- is bonded in a distorted single-bond geometry to one C4+ and one N+1.50- atom. The N–N bond length is 1.34 Å. In the third N+1.50- site, N+1.50- is bonded in a distorted water-like geometry to two N+1.50- atoms. The N–N bond length is 1.33 Å. In the fourth N+1.50- site, N+1.50- is bonded in a distorted trigonal planar geometry to one Mn2+ and two N+1.50- atoms. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the sixth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.67 Å) H–O bond length. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one C4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mn2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to three H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn2+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Mn2+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mn2+ and two H1+ atoms.
DOI: 10.17188/1672695
title: Materials Data on Na5VO4 by Materials Project

description: Na5VO4 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with two equivalent VO4 tetrahedra, corners with ten NaO4 tetrahedra, an edgeedge with one VO4 tetrahedra, and edges with three NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.34–2.47 Å. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with four equivalent VO4 tetrahedra, corners with eight equivalent NaO4 tetrahedra, and edges with four equivalent NaO4 tetrahedra. There are two shorter (2.33 Å) and two longer (2.43 Å) Na–O bond lengths. V3+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with twelve NaO4 tetrahedra and edges with four equivalent NaO4 tetrahedra. There is two shorter (1.95 Å) and two longer (1.97 Å) V–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to five Na1+ and one V3+ atom to form a mixture of distorted edge and corner-sharing ONa5V octahedra. The corner-sharing octahedra tilt angles range from 60–65°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one V3+ atom.
DOI: 10.17188/1672697
title: Materials Data on MgFe6(OF2)4 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: 10.17188/1672698
title: Materials Data on Zn2OsN3 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: 10.17188/1672699
title: Materials Data on Lu3InC by Materials Project

description: Lu3InC is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Lu is bonded in a linear geometry to four equivalent In and two equivalent C atoms. All Lu–In bond lengths are 3.39 Å. Both Lu–C bond lengths are 2.39 Å. In is bonded to twelve equivalent Lu atoms to form InLu12 cuboctahedra that share corners with twelve equivalent InLu12 cuboctahedra, faces with six equivalent InLu12 cuboctahedra, and faces with eight equivalent CLu6 octahedra. C is bonded to six equivalent Lu atoms to form CLu6 octahedra that share corners with six equivalent CLu6 octahedra and faces with eight equivalent InLu12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1672700
title: Materials Data on CaGd2(GeO3)4 by Materials Project

description: CaGd2(GeO3)4 crystallizes in the orthorhombic Cmme space group. The structure is three-dimensional. Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with eight equivalent GeO4 tetrahedra. There are four shorter (2.29 Å) and two longer (2.57 Å) Ca–O bond lengths. There are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded to six O2- atoms to form GdO6 octahedra that share corners with eight equivalent GeO4 tetrahedra. There are four shorter (2.25 Å) and two longer (2.52 Å) Gd–O bond lengths. In the second Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.39 Å) and four longer (2.45 Å) Gd–O bond lengths. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent CaO6 octahedra, corners with two equivalent GdO6 octahedra, and corners with two equivalent GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–70°. There are a spread of Ge–O bond distances ranging from 1.74–1.84 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Gd3+, and one Ge4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Gd3+ and one Ge4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ca2+ and two equivalent Ge4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Gd3+ and two equivalent Ge4+ atoms.
DOI: 10.17188/1672701
title: Materials Data on K2PbBr4O by Materials Project

description: K2PbOBr4 crystallizes in the orthorhombic P2_12_12 space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to one O2- and six Br1- atoms. The K–O bond length is 2.92 Å. There are a spread of K–Br bond distances ranging from 3.33–3.39 Å. Pb4+ is bonded to six Br1- atoms to form edge-sharing PbBr6 octahedra. There are a spread of Pb–Br bond distances ranging from 3.01–3.11 Å. O2- is bonded in a 4-coordinate geometry to two equivalent K1+ and two equivalent Br1- atoms. Both O–Br bond lengths are 2.66 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to four equivalent K1+ and one Pb4+ atom to form a mixture of distorted edge and corner-sharing BrK4Pb trigonal bipyramids. In the second Br1- site, Br1- is bonded in a 5-coordinate geometry to two equivalent K1+, two equivalent Pb4+, and one O2- atom.