cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1730351
title: Materials Data on Ba4LaPr(Cu3O7)2 by Materials Project

description: Ba4PrLa(Cu3O7)2 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.80–3.03 Å. In the second Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.80–3.02 Å. Pr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.50 Å) and four longer (2.51 Å) Pr–O bond lengths. La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.52 Å) and four longer (2.53 Å) La–O bond lengths. There are three inequivalent Cu+2.17+ sites. In the first Cu+2.17+ site, Cu+2.17+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.98–2.23 Å. In the second Cu+2.17+ site, Cu+2.17+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.98–2.22 Å. In the third Cu+2.17+ site, Cu+2.17+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.88 Å) and two longer (1.99 Å) Cu–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ba2+ and two Cu+2.17+ atoms to form a mixture of distorted face, edge, and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the second O2- site, O2- is bonded to four equivalent Ba2+ and two Cu+2.17+ atoms to form a mixture of distorted face, edge, and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the third O2- site, O2- is bonded to four Ba2+ and two equivalent Cu+2.17+ atoms to form a mixture of distorted face, edge, and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Pr4+, and two equivalent Cu+2.17+ atoms. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent La3+, and two equivalent Cu+2.17+ atoms. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Pr4+, and two equivalent Cu+2.17+ atoms. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent La3+, and two equivalent Cu+2.17+ atoms.
DOI: 10.17188/1730352
title: Materials Data on V2O5 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: 10.17188/1730353
title: Materials Data on Mn(CoN)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: 10.17188/1730354
title: Materials Data on Na5V12O32 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: 10.17188/1730355
title: Materials Data on Sr2CoTeO6 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: 10.17188/1730356
title: Materials Data on SrCeMg6 by Materials Project

description: SrMg6Ce crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Sr is bonded to ten Mg and two equivalent Ce atoms to form SrCe2Mg10 cuboctahedra that share corners with four equivalent MgSr2Mg10 cuboctahedra, corners with six equivalent SrCe2Mg10 cuboctahedra, edges with two equivalent MgSr2Mg10 cuboctahedra, edges with four equivalent CeSr2Mg10 cuboctahedra, faces with two equivalent SrCe2Mg10 cuboctahedra, faces with two equivalent CeSr2Mg10 cuboctahedra, and faces with eight MgCe2Mg10 cuboctahedra. There are a spread of Sr–Mg bond distances ranging from 3.35–3.54 Å. Both Sr–Ce bond lengths are 3.53 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 11-coordinate geometry to two equivalent Sr, seven Mg, and two equivalent Ce atoms. There are a spread of Mg–Mg bond distances ranging from 3.34–3.44 Å. There are one shorter (3.24 Å) and one longer (3.57 Å) Mg–Ce bond lengths. In the second Mg site, Mg is bonded to ten Mg and two equivalent Ce atoms to form MgCe2Mg10 cuboctahedra that share corners with four equivalent CeSr2Mg10 cuboctahedra, corners with six equivalent MgCe2Mg10 cuboctahedra, edges with two equivalent CeSr2Mg10 cuboctahedra, edges with four equivalent MgSr2Mg10 cuboctahedra, faces with two equivalent CeSr2Mg10 cuboctahedra, faces with four MgCe2Mg10 cuboctahedra, and faces with six equivalent SrCe2Mg10 cuboctahedra. There are four shorter (3.36 Å) and two longer (3.43 Å) Mg–Mg bond lengths. Both Mg–Ce bond lengths are 3.54 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Sr, six Mg, and two equivalent Ce atoms. There are one shorter (3.39 Å) and one longer (3.43 Å) Mg–Mg bond lengths. Both Mg–Ce bond lengths are 3.31 Å. In the fourth Mg site, Mg is bonded to two equivalent Sr and ten Mg atoms to form MgSr2Mg10 cuboctahedra that share corners with four equivalent SrCe2Mg10 cuboctahedra, corners with six equivalent MgSr2Mg10 cuboctahedra, edges with two equivalent SrCe2Mg10 cuboctahedra, edges with four equivalent MgCe2Mg10 cuboctahedra, faces with two equivalent SrCe2Mg10 cuboctahedra, faces with four MgCe2Mg10 cuboctahedra, and faces with six equivalent CeSr2Mg10 cuboctahedra. Ce is bonded to two equivalent Sr and ten Mg atoms to form CeSr2Mg10 cuboctahedra that share corners with four equivalent MgCe2Mg10 cuboctahedra, corners with six equivalent CeSr2Mg10 cuboctahedra, edges with two equivalent MgCe2Mg10 cuboctahedra, edges with four equivalent SrCe2Mg10 cuboctahedra, faces with two equivalent SrCe2Mg10 cuboctahedra, faces with two equivalent CeSr2Mg10 cuboctahedra, and faces with eight MgCe2Mg10 cuboctahedra.
DOI: 10.17188/1730357
title: Materials Data on Li2CrFeO4 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: 10.17188/1730358
title: Materials Data on Ti3As by Materials Project

description: Ti3As crystallizes in the tetragonal P4_2/n space group. The structure is three-dimensional. there are three inequivalent Ti sites. In the first Ti site, Ti is bonded in a distorted bent 150 degrees geometry to two equivalent As atoms. There are one shorter (2.59 Å) and one longer (2.64 Å) Ti–As bond lengths. In the second Ti site, Ti is bonded in a 4-coordinate geometry to four equivalent As atoms. There are a spread of Ti–As bond distances ranging from 2.62–2.65 Å. In the third Ti site, Ti is bonded in a 3-coordinate geometry to three equivalent As atoms. There are a spread of Ti–As bond distances ranging from 2.56–2.70 Å. As is bonded in a 9-coordinate geometry to nine Ti atoms.
DOI: 10.17188/1730359
title: Materials Data on Cs2CuMoCl6 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: 10.17188/1730360
title: Materials Data on CrCoNF6 by Materials Project

description: CrCoNF6 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Cr6+ is bonded in a distorted body-centered cubic geometry to two equivalent N3- and six F1- atoms. Both Cr–N bond lengths are 2.21 Å. There is four shorter (1.97 Å) and two longer (2.01 Å) Cr–F bond length. Co3+ is bonded in a distorted body-centered cubic geometry to two equivalent N3- and six F1- atoms. Both Co–N bond lengths are 2.13 Å. There are two shorter (1.99 Å) and four longer (2.06 Å) Co–F bond lengths. N3- is bonded in a distorted q6 geometry to two equivalent Cr6+, two equivalent Co3+, and six F1- atoms. There are a spread of N–F bond distances ranging from 2.17–2.22 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Cr6+ and one N3- atom. In the second F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two equivalent Co3+ and one N3- atom. In the third F1- site, F1- is bonded in a 2-coordinate geometry to one Cr6+, one Co3+, and one N3- atom.
DOI: 10.17188/1730362
title: Materials Data on CeAl2BRu2 by Materials Project

description: CeRu2Al2B crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ce is bonded in a distorted linear geometry to two equivalent B atoms. Both Ce–B bond lengths are 2.79 Å. Ru is bonded to four equivalent Al and two equivalent B atoms to form a mixture of edge, corner, and face-sharing RuAl4B2 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ru–Al bond lengths are 2.55 Å. Both Ru–B bond lengths are 2.10 Å. Al is bonded in a 4-coordinate geometry to four equivalent Ru atoms. B is bonded to two equivalent Ce and four equivalent Ru atoms to form corner-sharing BCe2Ru4 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1730364
title: Materials Data on Nd9Mn10O30 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: 10.17188/1730365
title: Materials Data on Li2MnCoO4 by Materials Project

description: Li2MnCoO4 is Caswellsilverite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four equivalent CoO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four equivalent CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–7°. There are a spread of Li–O bond distances ranging from 2.07–2.28 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four equivalent MnO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four equivalent MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of Li–O bond distances ranging from 2.09–2.24 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four equivalent MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. There are a spread of Mn–O bond distances ranging from 1.95–2.31 Å. Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four equivalent CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–7°. There are a spread of Co–O bond distances ranging from 1.91–2.27 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Li1+, one Mn2+, and two equivalent Co4+ atoms to form OLi3MnCo2 octahedra that share corners with six OLi3Co3 octahedra and edges with twelve OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second O2- site, O2- is bonded to three Li1+ and three equivalent Co4+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedral tilt angles are 1°. In the third O2- site, O2- is bonded to three 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 0–1°. In the fourth O2- site, O2- is bonded to three equivalent Li1+, two equivalent Mn2+, and one Co4+ atom to form OLi3Mn2Co octahedra that share corners with six OLi3Co3 octahedra and edges with twelve OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°.
DOI: 10.17188/1730367
title: Materials Data on NaFe(GeO3)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: 10.17188/1730368
title: Materials Data on Lu2Si3Pd by Materials Project

description: Lu2PdSi3 is hexagonal omega structure-derived structured and crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are two inequivalent Lu sites. In the first Lu site, Lu is bonded to four equivalent Pd and eight Si atoms to form a mixture of face and edge-sharing LuSi8Pd4 cuboctahedra. All Lu–Pd bond lengths are 3.07 Å. There are a spread of Lu–Si bond distances ranging from 3.01–3.06 Å. In the second Lu site, Lu is bonded to two equivalent Pd and ten Si atoms to form a mixture of face and edge-sharing LuSi10Pd2 cuboctahedra. Both Lu–Pd bond lengths are 3.06 Å. There are a spread of Lu–Si bond distances ranging from 2.99–3.07 Å. Pd is bonded in a 3-coordinate geometry to six Lu and three Si atoms. There are one shorter (2.34 Å) and two longer (2.37 Å) Pd–Si bond lengths. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to six Lu and three Si atoms. There are one shorter (2.32 Å) and two longer (2.37 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 2-coordinate geometry to six Lu, two equivalent Pd, and one Si atom. In the third Si site, Si is bonded in a 1-coordinate geometry to six Lu, one Pd, and two equivalent Si atoms.
DOI: 10.17188/1730369
title: Materials Data on Mo12PH24C6N3O40 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: 10.17188/1730370
title: Materials Data on BH8N by Materials Project

description: NH4BH4 is Silicon tetrafluoride-derived structured and crystallizes in the orthorhombic Pma2 space group. The structure is zero-dimensional and consists of two ammonium molecules and two BH4 clusters. In each BH4 cluster, B3- is bonded in a tetrahedral geometry to four H+0.75+ atoms. There is two shorter (1.22 Å) and two longer (1.23 Å) B–H bond length. There are three inequivalent H+0.75+ sites. In the first H+0.75+ site, H+0.75+ is bonded in a single-bond geometry to one B3- atom. In the second H+0.75+ site, H+0.75+ is bonded in a single-bond geometry to one B3- atom. In the third H+0.75+ site, H+0.75+ is bonded in a single-bond geometry to one B3- atom.
DOI: 10.17188/1730371
title: Materials Data on EuIn3 by Materials Project

description: EuIn3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Eu is bonded to twelve equivalent In atoms to form EuIn12 cuboctahedra that share corners with twelve equivalent EuIn12 cuboctahedra, edges with twenty-four equivalent InEu4In8 cuboctahedra, faces with six equivalent EuIn12 cuboctahedra, and faces with twelve equivalent InEu4In8 cuboctahedra. All Eu–In bond lengths are 3.33 Å. In is bonded to four equivalent Eu and eight equivalent In atoms to form distorted InEu4In8 cuboctahedra that share corners with twelve equivalent InEu4In8 cuboctahedra, edges with eight equivalent EuIn12 cuboctahedra, edges with sixteen equivalent InEu4In8 cuboctahedra, faces with four equivalent EuIn12 cuboctahedra, and faces with fourteen equivalent InEu4In8 cuboctahedra. All In–In bond lengths are 3.33 Å.
DOI: 10.17188/1730372
title: Materials Data on Ca2TiO4 by Materials Project

description: Ca2TiO4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ca2+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.24–2.74 Å. Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There is four shorter (1.93 Å) and two longer (1.99 Å) Ti–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to five equivalent Ca2+ and one Ti4+ atom to form distorted OCa5Ti octahedra that share corners with seventeen OCa5Ti octahedra, edges with eight equivalent OCa5Ti octahedra, and faces with four equivalent OCa4Ti2 octahedra. The corner-sharing octahedra tilt angles range from 0–55°. In the second O2- site, O2- is bonded to four equivalent Ca2+ and two equivalent Ti4+ atoms to form distorted OCa4Ti2 octahedra that share corners with fourteen OCa5Ti octahedra, edges with two equivalent OCa4Ti2 octahedra, and faces with eight OCa5Ti octahedra. The corner-sharing octahedra tilt angles range from 0–55°.
DOI: 10.17188/1730373
title: Materials Data on Fe6O5F7 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: 10.17188/1730375
title: Materials Data on TlVSeO5 by Materials Project

description: VTlSeO5 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.66–2.26 Å. Tl1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tl–O bond distances ranging from 2.82–3.30 Å. Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.71–1.78 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one V5+, two equivalent Tl1+, and one Se4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one V5+, two equivalent Tl1+, and one Se4+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one V5+, one Tl1+, and one Se4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent V5+ and two equivalent Tl1+ atoms. In the fifth O2- site, O2- is bonded in a single-bond geometry to one V5+ and one Tl1+ atom.
DOI: 10.17188/1730376
title: Materials Data on CeAlAu by Materials Project

description: CeAuAl crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ce is bonded in a 12-coordinate geometry to six equivalent Au and six equivalent Al atoms. There are a spread of Ce–Au bond distances ranging from 3.13–3.51 Å. There are a spread of Ce–Al bond distances ranging from 3.20–3.40 Å. Au is bonded in a 10-coordinate geometry to six equivalent Ce and four equivalent Al atoms. There are a spread of Au–Al bond distances ranging from 2.67–2.84 Å. Al is bonded in a 4-coordinate geometry to six equivalent Ce and four equivalent Au atoms.
DOI: 10.17188/1730377
title: Materials Data on Sr4SeS3 by Materials Project

description: Sr4SeS3 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to one Se2- and five S2- atoms to form a mixture of edge and corner-sharing SrSeS5 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. The Sr–Se bond length is 3.11 Å. There are a spread of Sr–S bond distances ranging from 3.03–3.07 Å. In the second Sr2+ site, Sr2+ is bonded to two equivalent Se2- and four S2- atoms to form a mixture of edge and corner-sharing SrSe2S4 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. Both Sr–Se bond lengths are 3.11 Å. There are a spread of Sr–S bond distances ranging from 3.03–3.07 Å. Se2- is bonded to six Sr2+ atoms to form SeSr6 octahedra that share corners with six equivalent SSr6 octahedra, edges with two equivalent SeSr6 octahedra, and edges with ten SSr6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to six Sr2+ atoms to form SSr6 octahedra that share corners with three equivalent SeSr6 octahedra, corners with three equivalent SSr6 octahedra, edges with three equivalent SeSr6 octahedra, and edges with nine SSr6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. In the second S2- site, S2- is bonded to six Sr2+ atoms to form SSr6 octahedra that share corners with six equivalent SSr6 octahedra, edges with four equivalent SeSr6 octahedra, and edges with eight SSr6 octahedra. The corner-sharing octahedral tilt angles are 2°.
DOI: 10.17188/1730378
title: Materials Data on Ce3Cr10N11 by Materials Project

description: Ce3Cr10N11 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ce3+ is bonded in a 9-coordinate geometry to nine N3- atoms. There are a spread of Ce–N bond distances ranging from 2.47–2.77 Å. There are two inequivalent Cr+2.40+ sites. In the first Cr+2.40+ site, Cr+2.40+ is bonded in a rectangular see-saw-like geometry to four N3- atoms. There are two shorter (1.97 Å) and two longer (2.04 Å) Cr–N bond lengths. In the second Cr+2.40+ site, Cr+2.40+ is bonded to four N3- atoms to form a mixture of distorted corner and edge-sharing CrN4 tetrahedra. There are three shorter (1.83 Å) and one longer (2.17 Å) Cr–N bond lengths. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ce3+ and four Cr+2.40+ atoms. In the second N3- site, N3- is bonded to three equivalent Ce3+ and three equivalent Cr+2.40+ atoms to form distorted NCe3Cr3 octahedra that share corners with six equivalent NCe3Cr3 octahedra, edges with three equivalent NCe3Cr3 octahedra, and a faceface with one NCe6 octahedra. The corner-sharing octahedra tilt angles range from 20–32°. In the third N3- site, N3- is bonded to six equivalent Ce3+ atoms to form face-sharing NCe6 octahedra. In the fourth N3- site, N3- is bonded in a body-centered cubic geometry to eight equivalent Cr+2.40+ atoms.
DOI: 10.17188/1730379
title: Materials Data on SrLaCoO4 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