cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1746424
title: Materials Data on BaCeMg14 by Materials Project

description: BaMg14Ce is Bergman Structure: Mg32(Al,Zn)49 Bergman-like structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Ba is bonded to ten Mg and two equivalent Ce atoms to form BaCe2Mg10 cuboctahedra that share corners with four equivalent MgMg12 cuboctahedra, corners with six equivalent BaCe2Mg10 cuboctahedra, edges with two equivalent CeBa2Mg10 cuboctahedra, faces with two equivalent MgMg12 cuboctahedra, and faces with two equivalent CeBa2Mg10 cuboctahedra. There are a spread of Ba–Mg bond distances ranging from 3.30–3.54 Å. Both Ba–Ce bond lengths are 3.51 Å. There are seven inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve Mg atoms to form distorted MgMg12 cuboctahedra that share corners with four equivalent BaCe2Mg10 cuboctahedra, corners with six equivalent MgMg12 cuboctahedra, edges with two equivalent MgMg12 cuboctahedra, faces with two equivalent MgMg12 cuboctahedra, and faces with two equivalent CeBa2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.09–3.51 Å. In the second Mg site, Mg is bonded to twelve Mg atoms to form distorted MgMg12 cuboctahedra that share corners with four equivalent CeBa2Mg10 cuboctahedra, corners with six equivalent MgMg12 cuboctahedra, edges with two equivalent MgMg12 cuboctahedra, faces with two equivalent BaCe2Mg10 cuboctahedra, and faces with two equivalent MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.18–3.34 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Ba, eight Mg, and two equivalent Ce atoms. There are a spread of Mg–Mg bond distances ranging from 3.29–3.54 Å. There are one shorter (3.28 Å) and one longer (3.40 Å) Mg–Ce bond lengths. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to twelve Mg atoms. There are a spread of Mg–Mg bond distances ranging from 3.08–3.55 Å. In the fifth Mg site, Mg is bonded in a 11-coordinate geometry to one Ba, nine Mg, and one Ce atom. There are a spread of Mg–Mg bond distances ranging from 3.18–3.51 Å. The Mg–Ce bond length is 3.44 Å. In the sixth Mg site, Mg is bonded in a 12-coordinate geometry to eleven Mg and one Ce atom. Both Mg–Mg bond lengths are 3.51 Å. The Mg–Ce bond length is 3.37 Å. In the seventh Mg site, Mg is bonded in a 12-coordinate geometry to one Ba and eleven Mg atoms. Ce is bonded to two equivalent Ba and ten Mg atoms to form CeBa2Mg10 cuboctahedra that share corners with four equivalent MgMg12 cuboctahedra, corners with six equivalent CeBa2Mg10 cuboctahedra, edges with two equivalent BaCe2Mg10 cuboctahedra, faces with two equivalent BaCe2Mg10 cuboctahedra, and faces with two equivalent MgMg12 cuboctahedra.
DOI: 10.17188/1746425
title: Materials Data on Si2Mo3 by Materials Project

description: Mo3Si2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are two inequivalent Mo+2.67+ sites. In the first Mo+2.67+ site, Mo+2.67+ is bonded in a square co-planar geometry to four equivalent Si4- atoms. All Mo–Si bond lengths are 2.58 Å. In the second Mo+2.67+ site, Mo+2.67+ is bonded to six equivalent Si4- atoms to form a mixture of distorted corner, edge, and face-sharing MoSi6 pentagonal pyramids. There are two shorter (2.53 Å) and four longer (2.57 Å) Mo–Si bond lengths. Si4- is bonded in a 9-coordinate geometry to eight Mo+2.67+ and one Si4- atom. The Si–Si bond length is 2.52 Å.
DOI: 10.17188/1746426
title: Materials Data on CsTi3AlO8 by Materials Project

description: CsTi3AlO8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Cs–O bond distances ranging from 3.02–3.14 Å. There are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with two equivalent AlO6 octahedra. The corner-sharing octahedra tilt angles range from 43–55°. There are a spread of Ti–O bond distances ranging from 1.91–2.11 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with two equivalent AlO6 octahedra, and edges with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–55°. There are a spread of Ti–O bond distances ranging from 1.88–2.10 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with two equivalent AlO6 octahedra, and edges with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 43–55°. There are a spread of Ti–O bond distances ranging from 1.90–2.11 Å. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with four TiO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with two equivalent AlO6 octahedra. The corner-sharing octahedra tilt angles range from 46–53°. There are a spread of Al–O bond distances ranging from 1.89–2.00 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+ and two equivalent Al3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ti4+ and one Al3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti4+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cs1+, two equivalent Ti4+, and one Al3+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cs1+, one Ti4+, and two equivalent Al3+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cs1+ and three Ti4+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cs1+ and three Ti4+ atoms.
DOI: 10.17188/1746427
title: Materials Data on MgAu2 by Materials Project

description: Au2Mg is Zirconium Disilicide structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Mg2+ is bonded in a distorted q6 geometry to ten Au1- atoms. There are a spread of Mg–Au bond distances ranging from 2.87–2.94 Å. There are two inequivalent Au1- sites. In the first Au1- site, Au1- is bonded in a 4-coordinate geometry to four equivalent Mg2+ atoms. In the second Au1- site, Au1- is bonded in a 6-coordinate geometry to six equivalent Mg2+ atoms.
DOI: 10.17188/1746428
title: Materials Data on CrTcGe2 by Materials Project

description: CrTcGe2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two CrTcGe2 ribbons oriented in the (1, 0, 0) direction. Cr is bonded in a linear geometry to two equivalent Ge atoms. Both Cr–Ge bond lengths are 2.44 Å. Tc is bonded in a linear geometry to two equivalent Ge atoms. Both Tc–Ge bond lengths are 2.36 Å. Ge is bonded in a linear geometry to one Cr and one Tc atom.
DOI: 10.17188/1746429
title: Materials Data on K3Ir by Materials Project

description: K3Ir is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded to four equivalent K and four equivalent Ir atoms to form distorted KK4Ir4 tetrahedra that share corners with eight equivalent KK8Ir4 cuboctahedra, corners with eight equivalent KK4Ir4 tetrahedra, edges with four equivalent KK8Ir4 cuboctahedra, edges with twelve equivalent KK4Ir4 tetrahedra, and faces with six equivalent KK4Ir4 tetrahedra. All K–K bond lengths are 3.47 Å. All K–Ir bond lengths are 3.47 Å. In the second K site, K is bonded to eight equivalent K and four equivalent Ir atoms to form KK8Ir4 cuboctahedra that share corners with four equivalent KK8Ir4 cuboctahedra, corners with sixteen equivalent KK4Ir4 tetrahedra, edges with eight equivalent KK8Ir4 cuboctahedra, edges with eight equivalent KK4Ir4 tetrahedra, and faces with four equivalent KK8Ir4 cuboctahedra. All K–Ir bond lengths are 3.89 Å. Ir is bonded in a distorted body-centered cubic geometry to twelve K atoms.
DOI: 10.17188/1746430
title: Materials Data on Ba3Th by Materials Project

description: Ba3Th is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ba is bonded to eight equivalent Ba and four equivalent Th atoms to form distorted BaBa8Th4 cuboctahedra that share corners with four equivalent ThBa12 cuboctahedra, corners with fourteen equivalent BaBa8Th4 cuboctahedra, edges with six equivalent ThBa12 cuboctahedra, edges with twelve equivalent BaBa8Th4 cuboctahedra, faces with four equivalent ThBa12 cuboctahedra, and faces with sixteen equivalent BaBa8Th4 cuboctahedra. There are a spread of Ba–Ba bond distances ranging from 3.99–4.45 Å. There are two shorter (3.99 Å) and two longer (4.22 Å) Ba–Th bond lengths. Th is bonded to twelve equivalent Ba atoms to form ThBa12 cuboctahedra that share corners with six equivalent ThBa12 cuboctahedra, corners with twelve equivalent BaBa8Th4 cuboctahedra, edges with eighteen equivalent BaBa8Th4 cuboctahedra, faces with eight equivalent ThBa12 cuboctahedra, and faces with twelve equivalent BaBa8Th4 cuboctahedra.
DOI: 10.17188/1746431
title: Materials Data on LiNiPO4 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: 10.17188/1746432
title: Materials Data on Ti3VS4 by Materials Project

description: Ti3VS4 is Caswellsilverite-like structured and crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are three inequivalent Ti2+ sites. In the first Ti2+ site, Ti2+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with twelve TiS6 octahedra, edges with two equivalent TiS6 octahedra, edges with four equivalent VS6 octahedra, and faces with two equivalent TiS6 octahedra. The corner-sharing octahedra tilt angles range from 44–45°. All Ti–S bond lengths are 2.46 Å. In the second Ti2+ site, Ti2+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with four equivalent VS6 octahedra, corners with eight equivalent TiS6 octahedra, edges with six TiS6 octahedra, and faces with two equivalent VS6 octahedra. The corner-sharing octahedra tilt angles range from 44–45°. There are two shorter (2.45 Å) and four longer (2.47 Å) Ti–S bond lengths. In the third Ti2+ site, Ti2+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with four equivalent TiS6 octahedra, corners with eight equivalent VS6 octahedra, edges with six TiS6 octahedra, and faces with two equivalent TiS6 octahedra. The corner-sharing octahedra tilt angles range from 44–45°. There are four shorter (2.48 Å) and two longer (2.49 Å) Ti–S bond lengths. V2+ is bonded to six S2- atoms to form VS6 octahedra that share corners with twelve TiS6 octahedra, edges with two equivalent VS6 octahedra, edges with four equivalent TiS6 octahedra, and faces with two equivalent TiS6 octahedra. The corner-sharing octahedra tilt angles range from 44–45°. There are two shorter (2.43 Å) and four longer (2.44 Å) V–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to four Ti2+ and two equivalent V2+ atoms to form a mixture of distorted edge and corner-sharing STi4V2 pentagonal pyramids. In the second S2- site, S2- is bonded to five Ti2+ and one V2+ atom to form distorted STi5V pentagonal pyramids that share corners with six equivalent STi5V pentagonal pyramids and edges with twelve STi4V2 pentagonal pyramids.
DOI: 10.17188/1746433
title: Materials Data on ZrN2 by Materials Project

description: ZrN2 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Zr4+ is bonded in a 8-coordinate geometry to eight N2- atoms. There are a spread of Zr–N bond distances ranging from 2.17–2.52 Å. There are two inequivalent N2- sites. In the first N2- site, N2- is bonded in a 2-coordinate geometry to four equivalent Zr4+ and one N2- atom. The N–N bond length is 1.47 Å. In the second N2- site, N2- is bonded in a 5-coordinate geometry to four equivalent Zr4+ and one N2- atom.
DOI: 10.17188/1746434
title: Materials Data on EuGa by Materials Project

description: EuGa crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Eu sites. In the first Eu site, Eu is bonded in a 7-coordinate geometry to eight Ga atoms. There are a spread of Eu–Ga bond distances ranging from 3.17–3.62 Å. In the second Eu site, Eu is bonded in a 7-coordinate geometry to seven Ga atoms. There are a spread of Eu–Ga bond distances ranging from 3.19–3.53 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to seven Eu and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.66 Å. In the second Ga site, Ga is bonded in a 10-coordinate geometry to eight Eu and two equivalent Ga atoms.
DOI: 10.17188/1746435
title: Materials Data on Dy3(Al3Ru)4 by Materials Project

description: Dy3Ru4Al12 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Dy is bonded in a 5-coordinate geometry to four equivalent Ru and eleven Al atoms. All Dy–Ru bond lengths are 3.36 Å. There are a spread of Dy–Al bond distances ranging from 2.94–3.20 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a 12-coordinate geometry to four equivalent Dy and eight Al atoms. There are a spread of Ru–Al bond distances ranging from 2.54–2.68 Å. In the second Ru site, Ru is bonded in a body-centered cubic geometry to eight Al atoms. There are two shorter (2.39 Å) and six longer (2.58 Å) Ru–Al bond lengths. There are four inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to two equivalent Dy and two equivalent Ru atoms. In the second Al site, Al is bonded in a 3-coordinate geometry to three equivalent Dy and three Ru atoms. In the third Al site, Al is bonded in a 3-coordinate geometry to three equivalent Dy and three equivalent Ru atoms. In the fourth Al site, Al is bonded in a distorted linear geometry to three equivalent Dy and two equivalent Ru atoms.
DOI: 10.17188/1746436
title: Materials Data on Lu2GaOs by Materials Project

description: Lu2OsGa is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Lu is bonded in a body-centered cubic geometry to four equivalent Os and four equivalent Ga atoms. All Lu–Os bond lengths are 2.95 Å. All Lu–Ga bond lengths are 2.95 Å. Os is bonded in a body-centered cubic geometry to eight equivalent Lu atoms. Ga is bonded in a body-centered cubic geometry to eight equivalent Lu atoms.
DOI: 10.17188/1746438
title: Materials Data on Zn(CoO2)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: 10.17188/1746439
title: Materials Data on Fe3NiAs8 by Materials Project

description: Fe3NiAs8 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six As+1.38- atoms to form FeAs6 octahedra that share corners with four equivalent FeAs6 octahedra, corners with four equivalent NiAs6 octahedra, and edges with two equivalent FeAs6 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of Fe–As bond distances ranging from 2.32–2.39 Å. In the second Fe3+ site, Fe3+ is bonded to six As+1.38- atoms to form a mixture of corner and edge-sharing FeAs6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are two shorter (2.37 Å) and four longer (2.39 Å) Fe–As bond lengths. Ni2+ is bonded to six As+1.38- atoms to form NiAs6 octahedra that share corners with eight equivalent FeAs6 octahedra and edges with two equivalent NiAs6 octahedra. The corner-sharing octahedra tilt angles range from 53–55°. All Ni–As bond lengths are 2.41 Å. There are four inequivalent As+1.38- sites. In the first As+1.38- site, As+1.38- is bonded in a 4-coordinate geometry to three Fe3+ atoms. In the second As+1.38- site, As+1.38- is bonded in a 4-coordinate geometry to one Fe3+ and two equivalent Ni2+ atoms. In the third As+1.38- site, As+1.38- is bonded in a 4-coordinate geometry to three Fe3+ atoms. In the fourth As+1.38- site, As+1.38- is bonded in a 4-coordinate geometry to two equivalent Fe3+ and one Ni2+ atom.
DOI: 10.17188/1746440
title: Materials Data on PrH6(CO3)3 by Materials Project

description: PrC3H4O8H2O crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four water molecules and one PrC3H4O8 framework. In the PrC3H4O8 framework, Pr3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pr–O bond distances ranging from 2.42–2.65 Å. There are three inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the second C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.28 Å) C–O bond length. In the third C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. There are four 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 1.00 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. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pr3+ and one C3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Pr3+ and one C3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Pr3+ and one C3+ atom. In the fourth O2- site, O2- is bonded in a water-like geometry to one Pr3+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pr3+ and one C3+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Pr3+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Pr3+ and one C3+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Pr3+ and one C3+ atom.
DOI: 10.17188/1746441
title: Materials Data on Mn5O3F5 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: 10.17188/1746442
title: Materials Data on Rb3LaBr6 by Materials Project

description: (Rb)2RbLaBr6 is High-temperature superconductor-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight unii-mlt4718tjw molecules and one RbLaBr6 framework. In the RbLaBr6 framework, Rb1+ is bonded to six equivalent Br1- atoms to form RbBr6 octahedra that share corners with six equivalent LaBr6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Rb–Br bond lengths are 3.28 Å. La3+ is bonded to six equivalent Br1- atoms to form LaBr6 octahedra that share corners with six equivalent RbBr6 octahedra. The corner-sharing octahedral tilt angles are 0°. All La–Br bond lengths are 2.93 Å. Br1- is bonded in a linear geometry to one Rb1+ and one La3+ atom.
DOI: 10.17188/1746443
title: Materials Data on Li4Fe3(BO3)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: 10.17188/1746444
title: Materials Data on KPO4 by Materials Project

description: KPO4 is Zircon structured and crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. K is bonded in a 8-coordinate geometry to eight equivalent O atoms. There are four shorter (2.78 Å) and four longer (2.97 Å) K–O bond lengths. P is bonded in a tetrahedral geometry to four equivalent O atoms. All P–O bond lengths are 1.54 Å. O is bonded in a distorted single-bond geometry to two equivalent K and one P atom.
DOI: 10.17188/1746446
title: Materials Data on La4FeO8 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: 10.17188/1746447
title: Materials Data on ZnCdAg2 by Materials Project

description: Ag2CdZn crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ag is bonded in a distorted body-centered cubic geometry to four equivalent Cd and four equivalent Zn atoms. All Ag–Cd bond lengths are 2.97 Å. All Ag–Zn bond lengths are 2.75 Å. Cd is bonded in a distorted body-centered cubic geometry to eight equivalent Ag atoms. Zn is bonded in a body-centered cubic geometry to eight equivalent Ag atoms.
DOI: 10.17188/1746448
title: Materials Data on Pb2IOF by Materials Project

description: Pb2OIF crystallizes in the orthorhombic Cmme space group. The structure is three-dimensional. Pb2+ is bonded in a 4-coordinate geometry to two equivalent O2-, four equivalent I1-, and two equivalent F1- atoms. Both Pb–O bond lengths are 2.37 Å. There are a spread of Pb–I bond distances ranging from 3.52–3.91 Å. Both Pb–F bond lengths are 2.60 Å. O2- is bonded to four equivalent Pb2+ atoms to form distorted OPb4 tetrahedra that share corners with four equivalent FPb4 tetrahedra, edges with two equivalent OPb4 tetrahedra, and edges with two equivalent FPb4 tetrahedra. I1- is bonded in a distorted body-centered cubic geometry to eight equivalent Pb2+ atoms. F1- is bonded to four equivalent Pb2+ atoms to form distorted FPb4 tetrahedra that share corners with four equivalent OPb4 tetrahedra, edges with two equivalent OPb4 tetrahedra, and edges with two equivalent FPb4 tetrahedra.
DOI: 10.17188/1746449
title: Materials Data on LiMn(CO3)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