cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1716399
title: Materials Data on Ta2AgS4 by Materials Project

description: Ta2AgS4 crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one Ta2AgS4 sheet oriented in the (0, 0, 1) direction. Ta+3.50+ is bonded to six S2- atoms to form distorted edge-sharing TaS6 pentagonal pyramids. There are three shorter (2.47 Å) and three longer (2.51 Å) Ta–S bond lengths. Ag1+ is bonded in a 6-coordinate geometry to six equivalent S2- atoms. All Ag–S bond lengths are 2.81 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Ta+3.50+ and three equivalent Ag1+ atoms. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Ta+3.50+ atoms.
DOI: 10.17188/1716401
title: Materials Data on Na2ThTi3O9 by Materials Project

description: Na2ThTi3O9 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with three equivalent ThO12 cuboctahedra, corners with nine equivalent NaO12 cuboctahedra, faces with three equivalent NaO12 cuboctahedra, faces with three equivalent ThO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Na–O bond distances ranging from 2.74–2.88 Å. Th4+ is bonded to twelve O2- atoms to form ThO12 cuboctahedra that share corners with six equivalent NaO12 cuboctahedra, corners with six equivalent ThO12 cuboctahedra, faces with six equivalent NaO12 cuboctahedra, and faces with eight TiO6 octahedra. There are six shorter (2.62 Å) and six longer (2.75 Å) Th–O bond lengths. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six equivalent O2- atoms to form TiO6 octahedra that share corners with six equivalent TiO6 octahedra, faces with two equivalent ThO12 cuboctahedra, and faces with six equivalent NaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 9°. All Ti–O bond lengths are 1.95 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra, faces with three equivalent ThO12 cuboctahedra, and faces with five equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–9°. There is three shorter (1.92 Å) and three longer (1.98 Å) Ti–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to three equivalent Na1+, one Th4+, and two Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to two equivalent Na1+, two equivalent Th4+, and two equivalent Ti4+ atoms.
DOI: 10.17188/1716402
title: Materials Data on Cs3HoCl6 by Materials Project

description: Cs3HoCl6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to twelve equivalent Cl1- atoms to form distorted CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, faces with four equivalent CsCl6 octahedra, and faces with four equivalent HoCl6 octahedra. All Cs–Cl bond lengths are 4.22 Å. In the second Cs1+ site, Cs1+ is bonded to six equivalent Cl1- atoms to form CsCl6 octahedra that share corners with six equivalent HoCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cs–Cl bond lengths are 3.32 Å. Ho3+ is bonded to six equivalent Cl1- atoms to form HoCl6 octahedra that share corners with six equivalent CsCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ho–Cl bond lengths are 2.63 Å. Cl1- is bonded in a distorted linear geometry to five Cs1+ and one Ho3+ atom.
DOI: 10.17188/1716403
title: Materials Data on LiMn2P2HO8 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: 10.17188/1716404
title: Materials Data on Ho(Mo3Se4)2 by Materials Project

description: HoMo6Se8 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ho3+ is bonded in a body-centered cubic geometry to eight Se2- atoms. There are two shorter (2.81 Å) and six longer (3.10 Å) Ho–Se bond lengths. Mo+2.17+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.54–2.75 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to one Ho3+ and three equivalent Mo+2.17+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to one Ho3+ and four equivalent Mo+2.17+ atoms.
DOI: 10.17188/1716406
title: Materials Data on Li2MnCoO4 by Materials Project

description: Li2MnCoO4 is alpha Po-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent MnO6 octahedra, corners with three equivalent CoO6 octahedra, edges with three equivalent MnO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with six equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–5°. There are three shorter (2.13 Å) and three longer (2.19 Å) Li–O bond lengths. Mn2+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 5°. All Mn–O bond lengths are 2.04 Å. Co4+ is bonded to six equivalent O2- atoms to form CoO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 4°. All Co–O bond lengths are 2.04 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co4+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the second O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Mn2+ atoms to form a mixture of edge and corner-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°.
DOI: 10.17188/1716407
title: Materials Data on Li2MnVP2(O4F)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: 10.17188/1716409
title: Materials Data on CaYbHg2 by Materials Project

description: CaYbHg2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ca is bonded in a body-centered cubic geometry to eight equivalent Hg atoms. All Ca–Hg bond lengths are 3.27 Å. Yb is bonded in a body-centered cubic geometry to eight equivalent Hg atoms. All Yb–Hg bond lengths are 3.27 Å. Hg is bonded in a body-centered cubic geometry to four equivalent Ca and four equivalent Yb atoms.
DOI: 10.17188/1716410
title: Materials Data on EuI2 by Materials Project

description: EuI2 is Baddeleyite-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Eu2+ is bonded to seven I1- atoms to form a mixture of distorted edge and corner-sharing EuI7 pentagonal bipyramids. There are a spread of Eu–I bond distances ranging from 3.30–3.48 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a trigonal non-coplanar geometry to three equivalent Eu2+ atoms. In the second I1- site, I1- is bonded to four equivalent Eu2+ atoms to form a mixture of distorted edge and corner-sharing IEu4 trigonal pyramids.
DOI: 10.17188/1716411
title: Materials Data on Ho2Br2O by Materials Project

description: Ho2OBr2 is Cyanogen Chloride-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one Ho2OBr2 cluster. Ho is bonded in a linear geometry to one O and one Br atom. The Ho–O bond length is 2.05 Å. The Ho–Br bond length is 2.60 Å. O is bonded in a linear geometry to two equivalent Ho atoms. Br is bonded in a single-bond geometry to one Ho atom.
DOI: 10.17188/1716412
title: Materials Data on Sr5P3O13 by Materials Project

description: Sr5P3O13 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.60–2.96 Å. In the second Sr site, Sr is bonded to seven O atoms to form distorted SrO7 pentagonal bipyramids that share corners with six equivalent SrO7 pentagonal bipyramids, corners with four equivalent PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Sr–O bond distances ranging from 2.47–2.81 Å. P is bonded to four O atoms to form PO4 tetrahedra that share corners with four equivalent SrO7 pentagonal bipyramids and an edgeedge with one SrO7 pentagonal bipyramid. All P–O bond lengths are 1.56 Å. There are four inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to three Sr and one P atom. In the second O site, O is bonded in a trigonal planar geometry to three equivalent Sr atoms. In the third O site, O is bonded in a 4-coordinate geometry to three Sr and one P atom. In the fourth O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom.
DOI: 10.17188/1716413
title: Materials Data on Zr2Sn by Materials Project

description: Zr2Sn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to two equivalent Zr and four equivalent Sn atoms. Both Zr–Zr bond lengths are 3.17 Å. All Zr–Sn bond lengths are 3.08 Å. In the second Zr site, Zr is bonded to six equivalent Zr and six equivalent Sn atoms to form ZrZr6Sn6 cuboctahedra that share corners with twelve equivalent SnZr9 cuboctahedra, edges with six equivalent ZrZr6Sn6 cuboctahedra, edges with six equivalent SnZr9 cuboctahedra, and faces with two equivalent ZrZr6Sn6 cuboctahedra. All Zr–Sn bond lengths are 3.26 Å. Sn is bonded to nine Zr atoms to form distorted SnZr9 cuboctahedra that share corners with six equivalent ZrZr6Sn6 cuboctahedra, corners with fifteen equivalent SnZr9 cuboctahedra, edges with three equivalent ZrZr6Sn6 cuboctahedra, and faces with five equivalent SnZr9 cuboctahedra.
DOI: 10.17188/1716414
title: Materials Data on Pt2CN4O7 by Materials Project

description: Pt2N3O4CO2NO crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four carbon dioxide molecules, four nitroxyl molecules, and four Pt2N3O4 clusters. In each Pt2N3O4 cluster, there are two inequivalent Pt3+ sites. In the first Pt3+ site, Pt3+ is bonded in a 4-coordinate geometry to two N1+ and two O2- atoms. There is one shorter (1.82 Å) and one longer (1.89 Å) Pt–N bond length. There is one shorter (1.89 Å) and one longer (2.10 Å) Pt–O bond length. In the second Pt3+ site, Pt3+ is bonded in a distorted T-shaped geometry to one N1+ and two O2- atoms. The Pt–N bond length is 1.81 Å. There are one shorter (1.89 Å) and one longer (2.20 Å) Pt–O bond lengths. There are three inequivalent N1+ sites. In the first N1+ site, N1+ is bonded in a distorted single-bond geometry to one Pt3+ and one O2- atom. The N–O bond length is 1.16 Å. In the second N1+ site, N1+ is bonded in a distorted single-bond geometry to one Pt3+ atom. In the third N1+ site, N1+ is bonded in a distorted bent 150 degrees geometry to one Pt3+ and one O2- atom. The N–O bond length is 1.16 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two Pt3+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one N1+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one N1+ atom. In the fourth O2- site, O2- is bonded in a water-like geometry to two Pt3+ atoms.
DOI: 10.17188/1716415
title: Materials Data on Al2O3 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: 10.17188/1716416
title: Materials Data on Hf3GeMo8 by Materials Project

description: Hf3Mo8Ge is Hexagonal Laves-derived structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are three inequivalent Hf sites. In the first Hf site, Hf is bonded in a 12-coordinate geometry to twelve Mo and three equivalent Ge atoms. There are a spread of Hf–Mo bond distances ranging from 3.03–3.14 Å. All Hf–Ge bond lengths are 3.27 Å. In the second Hf site, Hf is bonded in a 12-coordinate geometry to twelve Mo atoms. There are three shorter (3.10 Å) and nine longer (3.14 Å) Hf–Mo bond lengths. In the third Hf site, Hf is bonded in a 12-coordinate geometry to twelve Mo and one Ge atom. There are a spread of Hf–Mo bond distances ranging from 3.08–3.15 Å. The Hf–Ge bond length is 3.22 Å. There are four inequivalent Mo sites. In the first Mo site, Mo is bonded to three equivalent Hf, six Mo, and three equivalent Ge atoms to form MoHf3Ge3Mo6 cuboctahedra that share corners with twelve MoHf4Ge2Mo6 cuboctahedra, edges with six equivalent MoHf3Ge3Mo6 cuboctahedra, and faces with twenty MoHf6Mo6 cuboctahedra. There are three shorter (2.65 Å) and three longer (2.67 Å) Mo–Mo bond lengths. All Mo–Ge bond lengths are 3.15 Å. In the second Mo site, Mo is bonded to six Hf and six Mo atoms to form MoHf6Mo6 cuboctahedra that share corners with twelve MoHf5GeMo6 cuboctahedra, edges with six equivalent MoHf6Mo6 cuboctahedra, and faces with twenty MoHf3Ge3Mo6 cuboctahedra. There are three shorter (2.68 Å) and three longer (2.70 Å) Mo–Mo bond lengths. In the third Mo site, Mo is bonded to four Hf, six Mo, and two equivalent Ge atoms to form MoHf4Ge2Mo6 cuboctahedra that share corners with eighteen MoHf3Ge3Mo6 cuboctahedra, edges with six MoHf5GeMo6 cuboctahedra, and faces with eighteen MoHf3Ge3Mo6 cuboctahedra. There are two shorter (2.60 Å) and two longer (2.75 Å) Mo–Mo bond lengths. Both Mo–Ge bond lengths are 3.10 Å. In the fourth Mo site, Mo is bonded to five Hf, six Mo, and one Ge atom to form MoHf5GeMo6 cuboctahedra that share corners with eighteen MoHf3Ge3Mo6 cuboctahedra, edges with six MoHf4Ge2Mo6 cuboctahedra, and faces with eighteen MoHf3Ge3Mo6 cuboctahedra. There are two shorter (2.62 Å) and two longer (2.74 Å) Mo–Mo bond lengths. The Mo–Ge bond length is 3.09 Å. Ge is bonded in a 4-coordinate geometry to four Hf and twelve Mo atoms.
DOI: 10.17188/1716417
title: Materials Data on ErCu4Pd by Materials Project

description: ErPdCu4 is Hexagonal Laves-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Er is bonded in a 12-coordinate geometry to four equivalent Pd and twelve equivalent Cu atoms. All Er–Pd bond lengths are 3.05 Å. All Er–Cu bond lengths are 2.92 Å. Pd is bonded in a 4-coordinate geometry to four equivalent Er and twelve equivalent Cu atoms. All Pd–Cu bond lengths are 2.91 Å. Cu is bonded to three equivalent Er, three equivalent Pd, and six equivalent Cu atoms to form a mixture of edge, face, and corner-sharing CuEr3Cu6Pd3 cuboctahedra. There are three shorter (2.47 Å) and three longer (2.50 Å) Cu–Cu bond lengths.
DOI: 10.17188/1716418
title: Materials Data on Rb2AlInCl6 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: 10.17188/1716419
title: Materials Data on AlH6N2F3 by Materials Project

description: AlN2H6F3 crystallizes in the monoclinic C2/m space group. The structure is one-dimensional and consists of two AlN2H6F3 ribbons oriented in the (0, 1, 0) direction. Al3+ is bonded to two equivalent N3- and four F1- atoms to form corner-sharing AlN2F4 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Al–N bond lengths are 2.02 Å. There is two shorter (1.80 Å) and two longer (1.89 Å) Al–F bond length. N3- is bonded in a distorted trigonal non-coplanar geometry to one Al3+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Al3+ atom. In the second F1- site, F1- is bonded in a linear geometry to two equivalent Al3+ atoms.
DOI: 10.17188/1716420
title: Materials Data on Ca16Mn14Al2O47 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: 10.17188/1716421
title: Materials Data on NbSn6OF15 by Materials Project

description: NbSn6OF15 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Nb5+ is bonded in an octahedral geometry to one O2- and five F1- atoms. The Nb–O bond length is 1.80 Å. There are a spread of Nb–F bond distances ranging from 1.98–2.15 Å. There are six inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a distorted T-shaped geometry to three F1- atoms. There are a spread of Sn–F bond distances ranging from 2.09–2.20 Å. In the second Sn2+ site, Sn2+ is bonded in a distorted T-shaped geometry to three F1- atoms. There are a spread of Sn–F bond distances ranging from 2.10–2.20 Å. In the third Sn2+ site, Sn2+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Sn–F bond distances ranging from 2.17–2.37 Å. In the fourth Sn2+ site, Sn2+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Sn–F bond distances ranging from 2.15–2.36 Å. In the fifth Sn2+ site, Sn2+ is bonded in a distorted rectangular see-saw-like geometry to four F1- atoms. There are a spread of Sn–F bond distances ranging from 2.13–2.42 Å. In the sixth Sn2+ site, Sn2+ is bonded in a 4-coordinate geometry to one O2- and three F1- atoms. The Sn–O bond length is 2.43 Å. There are a spread of Sn–F bond distances ranging from 2.14–2.27 Å. O2- is bonded in a distorted single-bond geometry to one Nb5+ and one Sn2+ atom. There are fifteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Sn2+ atoms. In the second F1- site, F1- is bonded in a bent 120 degrees geometry to two Sn2+ atoms. In the third F1- site, F1- is bonded in a single-bond geometry to one Nb5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Nb5+ atom. In the fifth F1- site, F1- is bonded in a bent 120 degrees geometry to two Sn2+ atoms. In the sixth F1- site, F1- is bonded in a bent 120 degrees geometry to two Sn2+ atoms. In the seventh F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Sn2+ atoms. In the eighth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Sn2+ atoms. In the ninth F1- site, F1- is bonded in a single-bond geometry to one Nb5+ atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one Nb5+ atom. In the eleventh F1- site, F1- is bonded in a bent 150 degrees geometry to two Sn2+ atoms. In the twelfth F1- site, F1- is bonded in a bent 150 degrees geometry to two Sn2+ atoms. In the thirteenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Sn2+ atoms. In the fourteenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Sn2+ atoms. In the fifteenth F1- site, F1- is bonded in a bent 150 degrees geometry to one Nb5+ and one Sn2+ atom.
DOI: 10.17188/1716423
title: Materials Data on Li8Mn7Ni(PO4)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: 10.17188/1716424
title: Materials Data on K3(PbCl4)2 by Materials Project

description: K3(PbCl4)2 is beta indium sulfide-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent K sites. In the first K site, K is bonded to six Cl atoms to form KCl6 octahedra that share corners with six equivalent KCl6 octahedra, edges with two equivalent KCl6 octahedra, and edges with four PbCl6 octahedra. The corner-sharing octahedra tilt angles range from 14–18°. There are a spread of K–Cl bond distances ranging from 3.20–3.25 Å. In the second K site, K is bonded to six Cl atoms to form KCl6 octahedra that share edges with four KCl6 octahedra and edges with four PbCl6 octahedra. There are a spread of K–Cl bond distances ranging from 3.08–3.28 Å. In the third K site, K is bonded to six Cl atoms to form KCl6 octahedra that share corners with six equivalent KCl6 octahedra, edges with two equivalent KCl6 octahedra, and edges with four PbCl6 octahedra. The corner-sharing octahedra tilt angles range from 14–18°. There are a spread of K–Cl bond distances ranging from 3.15–3.25 Å. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded to six Cl atoms to form PbCl6 octahedra that share edges with two equivalent PbCl6 octahedra and edges with six KCl6 octahedra. There are a spread of Pb–Cl bond distances ranging from 2.85–2.98 Å. In the second Pb site, Pb is bonded to six Cl atoms to form PbCl6 octahedra that share edges with two equivalent PbCl6 octahedra and edges with six KCl6 octahedra. There are a spread of Pb–Cl bond distances ranging from 2.72–2.82 Å. There are four inequivalent Cl sites. In the first Cl site, Cl is bonded in a see-saw-like geometry to three K and one Pb atom. In the second Cl site, Cl is bonded to three K and one Pb atom to form corner-sharing ClK3Pb trigonal pyramids. In the third Cl site, Cl is bonded in a rectangular see-saw-like geometry to two K and two Pb atoms. In the fourth Cl site, Cl is bonded in a distorted T-shaped geometry to one K and two Pb atoms.
DOI: 10.17188/1716425
title: Materials Data on LiCoBO3 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