cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1674873
title: Materials Data on Hf2Al3Zn by Materials Project

description: Hf2ZnAl3 is Hexagonal Laves-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Hf is bonded in a 12-coordinate geometry to four equivalent Hf, three equivalent Zn, and nine equivalent Al atoms. There are one shorter (3.16 Å) and three longer (3.23 Å) Hf–Hf bond lengths. All Hf–Zn bond lengths are 3.10 Å. There are three shorter (3.05 Å) and six longer (3.08 Å) Hf–Al bond lengths. Zn is bonded to six equivalent Hf and six equivalent Al atoms to form ZnHf6Al6 cuboctahedra that share corners with six equivalent ZnHf6Al6 cuboctahedra, corners with twelve equivalent AlHf6Al4Zn2 cuboctahedra, edges with six equivalent ZnHf6Al6 cuboctahedra, and faces with eighteen equivalent AlHf6Al4Zn2 cuboctahedra. All Zn–Al bond lengths are 2.61 Å. Al is bonded to six equivalent Hf, two equivalent Zn, and four equivalent Al atoms to form AlHf6Al4Zn2 cuboctahedra that share corners with four equivalent ZnHf6Al6 cuboctahedra, corners with fourteen equivalent AlHf6Al4Zn2 cuboctahedra, edges with six equivalent AlHf6Al4Zn2 cuboctahedra, faces with six equivalent ZnHf6Al6 cuboctahedra, and faces with twelve equivalent AlHf6Al4Zn2 cuboctahedra. All Al–Al bond lengths are 2.65 Å.
DOI: 10.17188/1674874
title: Materials Data on Er2Ti12(CuO4)9 by Materials Project

description: Er2Ti12(CuO4)9 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. Er3+ is bonded to twelve O2- atoms to form ErO12 cuboctahedra that share faces with eight TiO6 octahedra. There are a spread of Er–O bond distances ranging from 2.54–2.57 Å. There are four inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and a faceface with one ErO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 38–43°. There are a spread of Ti–O bond distances ranging from 1.90–2.08 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with two equivalent ErO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 38–40°. There is four shorter (1.97 Å) and two longer (1.98 Å) Ti–O bond length. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with two equivalent ErO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 39–40°. There is three shorter (1.94 Å) and three longer (2.01 Å) Ti–O bond length. In the fourth Ti4+ site, Ti4+ is bonded to six equivalent O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 41°. All Ti–O bond lengths are 1.98 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to four O2- atoms. All Cu–O bond lengths are 1.98 Å. In the second Cu2+ site, Cu2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is one shorter (1.96 Å) and three longer (1.97 Å) Cu–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ti4+ and one Cu2+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Er3+, two Ti4+, and one Cu2+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Er3+, two Ti4+, and one Cu2+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Er3+, two Ti4+, and one Cu2+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ti4+ and one Cu2+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Er3+, two Ti4+, and one Cu2+ atom.
DOI: 10.17188/1674875
title: Materials Data on HfZr(SbRh)2 by Materials Project

description: HfZr(RhSb)2 is half-Heusler-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Hf is bonded in a body-centered cubic geometry to four Rh and four Sb atoms. There are one shorter (2.74 Å) and three longer (2.82 Å) Hf–Rh bond lengths. There are one shorter (2.80 Å) and three longer (2.81 Å) Hf–Sb bond lengths. Zr is bonded in a body-centered cubic geometry to four Rh and four Sb atoms. There are one shorter (2.82 Å) and three longer (2.84 Å) Zr–Rh bond lengths. There are three shorter (2.83 Å) and one longer (2.85 Å) Zr–Sb bond lengths. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded to one Hf and three equivalent Zr atoms to form distorted RhHfZr3 tetrahedra that share corners with four equivalent SbHfZr3 tetrahedra, corners with twelve RhHfZr3 tetrahedra, and edges with six SbHf3Zr tetrahedra. In the second Rh site, Rh is bonded to three equivalent Hf and one Zr atom to form distorted RhHf3Zr tetrahedra that share corners with four equivalent SbHf3Zr tetrahedra, corners with twelve RhHfZr3 tetrahedra, and edges with six SbHf3Zr tetrahedra. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded to three equivalent Hf and one Zr atom to form distorted SbHf3Zr tetrahedra that share corners with four equivalent RhHf3Zr tetrahedra, corners with twelve SbHf3Zr tetrahedra, and edges with six RhHfZr3 tetrahedra. In the second Sb site, Sb is bonded to one Hf and three equivalent Zr atoms to form distorted SbHfZr3 tetrahedra that share corners with four equivalent RhHfZr3 tetrahedra, corners with twelve SbHf3Zr tetrahedra, and edges with six RhHfZr3 tetrahedra.
DOI: 10.17188/1674876
title: Materials Data on K2TiAuF6 by Materials Project

description: K2TiAuF6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent F1- atoms to form distorted KF12 cuboctahedra that share corners with twelve equivalent KF12 cuboctahedra, faces with six equivalent KF12 cuboctahedra, faces with four equivalent TiF6 octahedra, and faces with four equivalent AuF6 octahedra. All K–F bond lengths are 3.33 Å. Ti3+ is bonded to six equivalent F1- atoms to form TiF6 octahedra that share corners with six equivalent AuF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ti–F bond lengths are 1.89 Å. Au1+ is bonded to six equivalent F1- atoms to form AuF6 octahedra that share corners with six equivalent TiF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Au–F bond lengths are 2.78 Å. F1- is bonded in a distorted single-bond geometry to four equivalent K1+, one Ti3+, and one Au1+ atom.
DOI: 10.17188/1674877
title: Materials Data on NpFe(OF2)3 by Materials Project

description: NpFe(OF2)3 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Np sites. In the first Np site, Np is bonded to one O and six F atoms to form distorted NpOF6 pentagonal bipyramids that share corners with four equivalent FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 33–37°. The Np–O bond length is 1.80 Å. There are a spread of Np–F bond distances ranging from 2.04–2.18 Å. In the second Np site, Np is bonded to one O and six F atoms to form distorted NpOF6 pentagonal bipyramids that share corners with four equivalent FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 33–37°. The Np–O bond length is 1.80 Å. There are a spread of Np–F bond distances ranging from 2.04–2.18 Å. Fe is bonded to two O and four F atoms to form FeO2F4 octahedra that share corners with four NpOF6 pentagonal bipyramids. Both Fe–O bond lengths are 1.67 Å. There are two shorter (2.07 Å) and two longer (2.20 Å) Fe–F bond lengths. There are four inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Np atom. In the second O site, O is bonded in a single-bond geometry to one Fe atom. In the third O site, O is bonded in a single-bond geometry to one Np atom. In the fourth O site, O is bonded in a single-bond geometry to one Fe atom. There are six inequivalent F sites. In the first F site, F is bonded in a bent 150 degrees geometry to one Np and one Fe atom. In the second F site, F is bonded in a bent 150 degrees geometry to one Np and one Fe atom. In the third F site, F is bonded in a bent 150 degrees geometry to one Np and one Fe atom. In the fourth F site, F is bonded in a single-bond geometry to one Np atom. In the fifth F site, F is bonded in a bent 150 degrees geometry to one Np and one Fe atom. In the sixth F site, F is bonded in a single-bond geometry to one Np atom.
DOI: 10.17188/1674878
title: Materials Data on Li2FeCoO4 by Materials Project

description: Li2FeCoO4 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 FeO6 octahedra, corners with three equivalent CoO6 octahedra, edges with three equivalent FeO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with six equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–7°. All Li–O bond lengths are 2.12 Å. Fe3+ is bonded to six equivalent O2- atoms to form FeO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 6°. All Fe–O bond lengths are 1.97 Å. Co3+ 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 7°. All Co–O bond lengths are 1.95 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Fe3+ atoms to form a mixture of corner and edge-sharing OLi3Fe3 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co3+ atoms to form a mixture of corner and edge-sharing OLi3Co3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1674879
title: Materials Data on ErMoO5 by Materials Project

description: ErMoO5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Er is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Er–O bond distances ranging from 2.26–2.45 Å. Mo is bonded in a distorted tetrahedral geometry to five O atoms. There are a spread of Mo–O bond distances ranging from 1.77–2.44 Å. There are five inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two equivalent Er and one Mo atom. In the second O site, O is bonded in a distorted trigonal planar geometry to two equivalent Er and one Mo atom. In the third O site, O is bonded in a distorted trigonal planar geometry to two equivalent Er and one Mo atom. In the fourth O site, O is bonded in a linear geometry to one Er and one Mo atom. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one Er and one Mo atom.
DOI: 10.17188/1674880
title: Materials Data on LiCaVF6 by Materials Project

description: LiCaVF6 is beta Vanadium nitride-derived structured and crystallizes in the trigonal P-31c space group. The structure is three-dimensional. Li1+ is bonded to six equivalent F1- atoms to form LiF6 octahedra that share corners with six equivalent CaF6 octahedra and edges with three equivalent VF6 octahedra. The corner-sharing octahedral tilt angles are 53°. All Li–F bond lengths are 2.06 Å. Ca2+ is bonded to six equivalent F1- atoms to form CaF6 octahedra that share corners with six equivalent LiF6 octahedra and corners with six equivalent VF6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. All Ca–F bond lengths are 2.29 Å. V3+ is bonded to six equivalent F1- atoms to form VF6 octahedra that share corners with six equivalent CaF6 octahedra and edges with three equivalent LiF6 octahedra. The corner-sharing octahedral tilt angles are 48°. All V–F bond lengths are 1.97 Å. F1- is bonded in a distorted trigonal planar geometry to one Li1+, one Ca2+, and one V3+ atom.
DOI: 10.17188/1674881
title: Materials Data on Mn2O3F 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: 10.17188/1674882
title: Materials Data on Sr2MgZn2Sn2(PO4)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: 10.17188/1674883
title: Materials Data on LiCrPO4 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: 10.17188/1674884
title: Materials Data on In(CuN)3 by Materials Project

description: In(CuN)3 crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cu2+ is bonded in a square co-planar geometry to four equivalent N3- atoms. All Cu–N bond lengths are 2.17 Å. In3+ is bonded to six equivalent N3- atoms to form corner-sharing InN6 octahedra. The corner-sharing octahedral tilt angles are 0°. All In–N bond lengths are 2.17 Å. N3- is bonded to four equivalent Cu2+ and two equivalent In3+ atoms to form a mixture of corner and edge-sharing NIn2Cu4 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1674885
title: Materials Data on Tb2S3 by Materials Project

description: Tb2S3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded to seven S2- atoms to form distorted edge-sharing TbS7 pentagonal bipyramids. There are a spread of Tb–S bond distances ranging from 2.74–2.92 Å. In the second Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tb–S bond distances ranging from 2.75–3.06 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to five Tb3+ atoms to form a mixture of distorted edge and corner-sharing STb5 trigonal bipyramids. In the second S2- site, S2- is bonded to five Tb3+ atoms to form a mixture of distorted edge, face, and corner-sharing STb5 square pyramids. In the third S2- site, S2- is bonded to five Tb3+ atoms to form a mixture of distorted edge, face, and corner-sharing STb5 trigonal bipyramids.
DOI: 10.17188/1674886
title: Materials Data on Tb2Al by Materials Project

description: Tb2Al is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded in a 5-coordinate geometry to five equivalent Al atoms. There are a spread of Tb–Al bond distances ranging from 3.07–3.43 Å. In the second Tb site, Tb is bonded in a 3-coordinate geometry to five equivalent Al atoms. There are a spread of Tb–Al bond distances ranging from 3.17–3.55 Å. Al is bonded in a 10-coordinate geometry to ten Tb atoms.
DOI: 10.17188/1674887
title: Materials Data on CsH5N2 by Materials Project

description: CsNH2NH3 is Modderite structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four ammonia molecules and four CsNH2 clusters. In each CsNH2 cluster, Cs1+ is bonded in a 1-coordinate geometry to one H1+ atom. The Cs–H bond length is 3.04 Å. N3- is bonded in a water-like geometry to two H1+ atoms. Both N–H bond lengths are 1.03 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one Cs1+ and one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom.
DOI: 10.17188/1674888
title: Materials Data on Rb8Th(MoO4)6 by Materials Project

description: Rb8Th(MoO4)6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are five inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 2.97–3.40 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.84–3.39 Å. In the third Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 2.92–3.52 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 2.95–3.36 Å. In the fifth Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.77–3.44 Å. Th4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Th–O bond distances ranging from 2.34–2.64 Å. There are three inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.78–1.86 Å. In the second Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.77–1.86 Å. In the third Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.78–1.83 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one Th4+, and one Mo6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Rb1+, one Th4+, and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Rb1+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to three Rb1+, one Th4+, and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one Mo6+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to three Rb1+ and one Mo6+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one Mo6+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Th4+ and one Mo6+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one Mo6+ atom.
DOI: 10.17188/1674889
title: Materials Data on Li4Fe(PO4)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: 10.17188/1674890
title: Materials Data on TmSiPt2 by Materials Project

description: TmPt2Si crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Tm is bonded in a 11-coordinate geometry to eight equivalent Pt and three equivalent Si atoms. There are a spread of Tm–Pt bond distances ranging from 2.97–3.14 Å. There are a spread of Tm–Si bond distances ranging from 2.94–2.97 Å. Pt is bonded in a 12-coordinate geometry to four equivalent Tm and three equivalent Si atoms. There are a spread of Pt–Si bond distances ranging from 2.48–2.61 Å. Si is bonded in a 9-coordinate geometry to three equivalent Tm and six equivalent Pt atoms.
DOI: 10.17188/1674891
title: Materials Data on Mn3Fe(PO4)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: 10.17188/1674892
title: Materials Data on Cr3AsN2O13 by Materials Project

description: Cr3AsO13N2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight ammonia molecules and four Cr3AsO13 clusters. In each Cr3AsO13 cluster, there are three inequivalent Cr+3.67+ sites. In the first Cr+3.67+ site, Cr+3.67+ is bonded to four O2- atoms to form CrO4 tetrahedra that share a cornercorner with one AsO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.62–1.83 Å. In the second Cr+3.67+ site, Cr+3.67+ is bonded to four O2- atoms to form CrO4 tetrahedra that share a cornercorner with one AsO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.62–1.84 Å. In the third Cr+3.67+ site, Cr+3.67+ is bonded to four O2- atoms to form CrO4 tetrahedra that share a cornercorner with one AsO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.62–1.82 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three CrO4 tetrahedra. There are a spread of As–O bond distances ranging from 1.67–1.77 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Cr+3.67+ and one As5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Cr+3.67+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Cr+3.67+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Cr+3.67+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Cr+3.67+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Cr+3.67+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Cr+3.67+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Cr+3.67+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one Cr+3.67+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one Cr+3.67+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one Cr+3.67+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one As5+ atom. In the thirteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cr+3.67+ and one As5+ atom.
DOI: 10.17188/1674893
title: Materials Data on LiCrPO4 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