cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1695006
title: Materials Data on KGd(MoO4)2 by Materials Project

description: KGd(MoO4)2 is Zircon-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.67–3.04 Å. Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.32–2.55 Å. There are two 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 1.75–1.87 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 1.75–1.89 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Gd3+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Gd3+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Gd3+, and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+, one Gd3+, and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Gd3+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+ and one Mo6+ atom.
DOI: 10.17188/1695007
title: Materials Data on U2(PdAu)5 by Materials Project

description: U2(PdAu)5 is Frank-Kasper $\mu$ Phase-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent U sites. In the first U site, U is bonded in a 12-coordinate geometry to ten Pd and six Au atoms. There are a spread of U–Pd bond distances ranging from 3.16–3.36 Å. There are a spread of U–Au bond distances ranging from 3.17–3.19 Å. In the second U site, U is bonded in a 12-coordinate geometry to seven Pd and nine Au atoms. There are a spread of U–Pd bond distances ranging from 3.18–3.36 Å. There are a spread of U–Au bond distances ranging from 3.17–3.21 Å. There are five inequivalent Pd sites. In the first Pd site, Pd is bonded in a 12-coordinate geometry to three equivalent U, five Pd, and four Au atoms. There are a spread of Pd–Pd bond distances ranging from 2.72–3.19 Å. There are two shorter (2.69 Å) and two longer (2.70 Å) Pd–Au bond lengths. In the second Pd site, Pd is bonded in a 12-coordinate geometry to three U, four Pd, and five Au atoms. There are two shorter (3.18 Å) and one longer (3.19 Å) Pd–Pd bond lengths. There are a spread of Pd–Au bond distances ranging from 2.71–2.73 Å. In the third Pd site, Pd is bonded in a 12-coordinate geometry to three U, four Pd, and five Au atoms. There are two shorter (3.17 Å) and one longer (3.18 Å) Pd–Pd bond lengths. There are a spread of Pd–Au bond distances ranging from 2.71–2.74 Å. In the fourth Pd site, Pd is bonded in a 2-coordinate geometry to four U, three Pd, and nine Au atoms. There are a spread of Pd–Au bond distances ranging from 3.18–3.20 Å. In the fifth Pd site, Pd is bonded in a 10-coordinate geometry to four U, six Pd, and six Au atoms. There are a spread of Pd–Au bond distances ranging from 3.17–3.19 Å. There are three inequivalent Au sites. In the first Au site, Au is bonded to three U, six Pd, and three Au atoms to form a mixture of corner, edge, and face-sharing AuU3Pd6Au3 cuboctahedra. There are two shorter (2.71 Å) and one longer (2.72 Å) Au–Au bond lengths. In the second Au site, Au is bonded to three U, six Pd, and three Au atoms to form a mixture of distorted corner, edge, and face-sharing AuU3Pd6Au3 cuboctahedra. There are a spread of Au–Au bond distances ranging from 2.69–2.74 Å. In the third Au site, Au is bonded to three equivalent U, five Pd, and four Au atoms to form AuU3Pd5Au4 cuboctahedra that share corners with eight AuU3Pd6Au3 cuboctahedra, edges with six equivalent AuU3Pd5Au4 cuboctahedra, and faces with twelve AuU3Pd6Au3 cuboctahedra.
DOI: 10.17188/1695009
title: Materials Data on CaCu3(PtO3)4 by Materials Project

description: CaCu3(PtO3)4 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Ca2+ is bonded to twelve equivalent O2- atoms to form CaO12 cuboctahedra that share faces with eight equivalent PtO6 octahedra. All Ca–O bond lengths are 2.66 Å. Pt+4.75+ is bonded to six equivalent O2- atoms to form PtO6 octahedra that share corners with six equivalent PtO6 octahedra and faces with two equivalent CaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 44°. All Pt–O bond lengths are 2.05 Å. Cu1+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.94 Å. O2- is bonded in a 4-coordinate geometry to one Ca2+, two equivalent Pt+4.75+, and one Cu1+ atom.
DOI: 10.17188/1695010
title: Materials Data on PrSnAu by Materials Project

description: PrAuSn is hexagonal omega structure-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Pr is bonded to six equivalent Au and six equivalent Sn atoms to form a mixture of edge and face-sharing PrSn6Au6 cuboctahedra. All Pr–Au bond lengths are 3.40 Å. All Pr–Sn bond lengths are 3.40 Å. Au is bonded in a 3-coordinate geometry to six equivalent Pr and three equivalent Sn atoms. All Au–Sn bond lengths are 2.74 Å. Sn is bonded in a distorted trigonal planar geometry to six equivalent Pr and three equivalent Au atoms.
DOI: 10.17188/1695011
title: Materials Data on Mn7Pd9 by Materials Project

description: Mn7Pd9 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are three inequivalent Mn sites. In the first Mn site, Mn is bonded to four equivalent Mn and eight equivalent Pd atoms to form distorted MnMn4Pd8 cuboctahedra that share corners with four equivalent PdMn4Pd8 cuboctahedra, corners with eight MnMn4Pd8 cuboctahedra, edges with eight equivalent MnMn3Pd9 cuboctahedra, edges with sixteen equivalent PdMn7Pd5 cuboctahedra, faces with eight MnMn4Pd8 cuboctahedra, and faces with ten PdMn7Pd5 cuboctahedra. All Mn–Mn bond lengths are 2.66 Å. There are four shorter (2.63 Å) and four longer (2.70 Å) Mn–Pd bond lengths. In the second Mn site, Mn is bonded to four equivalent Mn and eight equivalent Pd atoms to form distorted MnMn4Pd8 cuboctahedra that share corners with four equivalent PdMn4Pd8 cuboctahedra, corners with eight equivalent MnMn4Pd8 cuboctahedra, edges with eight equivalent MnMn3Pd9 cuboctahedra, edges with sixteen equivalent PdMn7Pd5 cuboctahedra, faces with eight MnMn4Pd8 cuboctahedra, and faces with ten PdMn7Pd5 cuboctahedra. All Mn–Mn bond lengths are 2.60 Å. All Mn–Pd bond lengths are 2.66 Å. In the third Mn site, Mn is bonded to three Mn and nine Pd atoms to form distorted MnMn3Pd9 cuboctahedra that share corners with twelve equivalent MnMn3Pd9 cuboctahedra, edges with six MnMn4Pd8 cuboctahedra, edges with eighteen PdMn7Pd5 cuboctahedra, faces with nine MnMn4Pd8 cuboctahedra, and faces with nine PdMn7Pd5 cuboctahedra. There are a spread of Mn–Pd bond distances ranging from 2.62–2.75 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded to seven Mn and five Pd atoms to form distorted PdMn7Pd5 cuboctahedra that share corners with twelve equivalent PdMn7Pd5 cuboctahedra, edges with ten PdMn7Pd5 cuboctahedra, edges with fourteen MnMn4Pd8 cuboctahedra, faces with seven MnMn4Pd8 cuboctahedra, and faces with eleven PdMn7Pd5 cuboctahedra. There are a spread of Pd–Pd bond distances ranging from 2.63–2.73 Å. In the second Pd site, Pd is bonded to four equivalent Mn and eight equivalent Pd atoms to form distorted PdMn4Pd8 cuboctahedra that share corners with twelve MnMn4Pd8 cuboctahedra, edges with eight equivalent MnMn3Pd9 cuboctahedra, edges with sixteen equivalent PdMn7Pd5 cuboctahedra, faces with eight equivalent PdMn7Pd5 cuboctahedra, and faces with ten MnMn4Pd8 cuboctahedra.
DOI: 10.17188/1695012
title: Materials Data on H2W2O7 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: 10.17188/1695014
title: Materials Data on HNO3 by Materials Project

description: HNO3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight nitric acid molecules. N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.22–1.38 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the third O2- site, O2- is bonded in a water-like geometry to one N5+ and one H1+ atom.
DOI: 10.17188/1695015
title: Materials Data on FeH9C3N7O2 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: 10.17188/1695017
title: Materials Data on Rb4(ZnAs)7 by Materials Project

description: Rb4(ZnAs)7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six As+2.57- atoms. There are four shorter (3.56 Å) and two longer (3.77 Å) Rb–As bond lengths. In the second Rb1+ site, Rb1+ is bonded to six As+2.57- atoms to form distorted RbAs6 pentagonal pyramids that share corners with twelve ZnAs4 tetrahedra, edges with eight ZnAs4 tetrahedra, and faces with two equivalent RbAs6 pentagonal pyramids. There are two shorter (3.50 Å) and four longer (3.51 Å) Rb–As bond lengths. In the third Rb1+ site, Rb1+ is bonded in a body-centered cubic geometry to eight As+2.57- atoms. There are four shorter (3.70 Å) and four longer (3.93 Å) Rb–As bond lengths. There are four inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four As+2.57- atoms to form ZnAs4 tetrahedra that share corners with six ZnAs4 tetrahedra, edges with two equivalent RbAs6 pentagonal pyramids, and edges with four ZnAs4 tetrahedra. There are a spread of Zn–As bond distances ranging from 2.50–2.70 Å. In the second Zn2+ site, Zn2+ is bonded to four As+2.57- atoms to form ZnAs4 tetrahedra that share corners with four equivalent RbAs6 pentagonal pyramids, corners with four ZnAs4 tetrahedra, an edgeedge with one RbAs6 pentagonal pyramid, and edges with four ZnAs4 tetrahedra. There are a spread of Zn–As bond distances ranging from 2.50–2.74 Å. In the third Zn2+ site, Zn2+ is bonded to four As+2.57- atoms to form ZnAs4 tetrahedra that share corners with two equivalent RbAs6 pentagonal pyramids, corners with seven ZnAs4 tetrahedra, an edgeedge with one RbAs6 pentagonal pyramid, and edges with three ZnAs4 tetrahedra. There are a spread of Zn–As bond distances ranging from 2.46–2.77 Å. In the fourth Zn2+ site, Zn2+ is bonded in a 5-coordinate geometry to five As+2.57- atoms. There are one shorter (2.55 Å) and four longer (2.68 Å) Zn–As bond lengths. There are four inequivalent As+2.57- sites. In the first As+2.57- site, As+2.57- is bonded in a 8-coordinate geometry to four Rb1+, three Zn2+, and one As+2.57- atom. The As–As bond length is 2.42 Å. In the second As+2.57- site, As+2.57- is bonded in a 8-coordinate geometry to four Rb1+ and four Zn2+ atoms. In the third As+2.57- site, As+2.57- is bonded in a 8-coordinate geometry to four Rb1+ and four Zn2+ atoms. In the fourth As+2.57- site, As+2.57- is bonded in a 9-coordinate geometry to two equivalent Rb1+ and seven Zn2+ atoms.
DOI: 10.17188/1695018
title: Materials Data on CeY by Materials Project

description: CeY is Magnesium-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Ce is bonded to six equivalent Ce and six equivalent Y atoms to form CeCe6Y6 cuboctahedra that share corners with eighteen equivalent CeCe6Y6 cuboctahedra, edges with six equivalent CeCe6Y6 cuboctahedra, edges with twelve equivalent YCe6Y6 cuboctahedra, faces with eight equivalent CeCe6Y6 cuboctahedra, and faces with twelve equivalent YCe6Y6 cuboctahedra. All Ce–Ce bond lengths are 3.52 Å. All Ce–Y bond lengths are 3.53 Å. Y is bonded to six equivalent Ce and six equivalent Y atoms to form YCe6Y6 cuboctahedra that share corners with eighteen equivalent YCe6Y6 cuboctahedra, edges with six equivalent YCe6Y6 cuboctahedra, edges with twelve equivalent CeCe6Y6 cuboctahedra, faces with eight equivalent YCe6Y6 cuboctahedra, and faces with twelve equivalent CeCe6Y6 cuboctahedra. All Y–Y bond lengths are 3.52 Å.
DOI: 10.17188/1695019
title: Materials Data on Yb2TiCuO6 by Materials Project

description: Yb2TiCuO6 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are two inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded to six O2- atoms to form distorted YbO6 octahedra that share corners with three equivalent TiO5 trigonal bipyramids, corners with three equivalent CuO5 trigonal bipyramids, and edges with six equivalent YbO6 octahedra. There are three shorter (2.28 Å) and three longer (2.33 Å) Yb–O bond lengths. In the second Yb3+ site, Yb3+ is bonded to six O2- atoms to form distorted YbO6 octahedra that share corners with three equivalent TiO5 trigonal bipyramids, corners with three equivalent CuO5 trigonal bipyramids, and edges with six equivalent YbO6 octahedra. There are three shorter (2.28 Å) and three longer (2.33 Å) Yb–O bond lengths. Ti4+ is bonded to five O2- atoms to form TiO5 trigonal bipyramids that share corners with six YbO6 octahedra and corners with six equivalent TiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 60–61°. There is two shorter (1.85 Å) and three longer (2.03 Å) Ti–O bond length. Cu2+ is bonded to five O2- atoms to form CuO5 trigonal bipyramids that share corners with six YbO6 octahedra and corners with six equivalent CuO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 63°. There is two shorter (1.79 Å) and three longer (2.03 Å) Cu–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Yb3+ and one Ti4+ atom to form a mixture of distorted edge and corner-sharing OYb3Ti tetrahedra. In the second O2- site, O2- is bonded to three equivalent Yb3+ and one Cu2+ atom to form distorted OYb3Cu tetrahedra that share corners with ten OYb3Cu tetrahedra and edges with three equivalent OYb3Ti tetrahedra. In the third O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Cu2+ atoms. In the fifth O2- site, O2- is bonded to three equivalent Yb3+ and one Cu2+ atom to form distorted OYb3Cu tetrahedra that share corners with ten OYb3Cu tetrahedra and edges with three equivalent OYb3Ti tetrahedra. In the sixth O2- site, O2- is bonded to three equivalent Yb3+ and one Ti4+ atom to form distorted OYb3Ti tetrahedra that share corners with ten OYb3Ti tetrahedra and edges with three equivalent OYb3Cu tetrahedra.
DOI: 10.17188/1695020
title: Materials Data on Ba2PuMnO6 by Materials Project

description: Ba2PuMnO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent PuO6 octahedra, and faces with four equivalent MnO6 octahedra. All Ba–O bond lengths are 3.00 Å. Pu6+ is bonded to six equivalent O2- atoms to form PuO6 octahedra that share corners with six equivalent MnO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Pu–O bond lengths are 2.09 Å. Mn2+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with six equivalent PuO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Mn–O bond lengths are 2.16 Å. O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Pu6+, and one Mn2+ atom.
DOI: 10.17188/1695021
title: Materials Data on La3(IO3)13 by Materials Project

description: La3(O3I)13 crystallizes in the trigonal R3c space group. The structure is three-dimensional. La is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.47–2.72 Å. There are thirteen inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one La and one I atom. The O–I bond length is 1.83 Å. In the second O site, O is bonded in a bent 120 degrees geometry to one La and one I atom. The O–I bond length is 1.82 Å. In the third O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.82 Å. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one La and one I atom. The O–I bond length is 1.83 Å. In the fifth O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.86 Å. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one La and one I atom. The O–I bond length is 1.83 Å. In the seventh O site, O is bonded in a bent 150 degrees geometry to one La and one I atom. The O–I bond length is 1.83 Å. In the eighth O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.84 Å. In the ninth O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.85 Å. In the tenth O site, O is bonded in a 1-coordinate geometry to one La and two I atoms. There are one shorter (1.85 Å) and one longer (2.63 Å) O–I bond lengths. In the eleventh O site, O is bonded in a distorted bent 150 degrees geometry to one La and one I atom. The O–I bond length is 1.84 Å. In the twelfth O site, O is bonded in a distorted bent 120 degrees geometry to one La and one I atom. The O–I bond length is 1.84 Å. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to one La and one I atom. The O–I bond length is 1.84 Å. There are five inequivalent I sites. In the first I site, I is bonded in a 3-coordinate geometry to three O atoms. In the second I site, I is bonded in a 3-coordinate geometry to four O atoms. In the third I site, I is bonded in a trigonal non-coplanar geometry to three equivalent O atoms. In the fourth I site, I is bonded in a 3-coordinate geometry to three O atoms. In the fifth I site, I is bonded in a 3-coordinate geometry to three O atoms.
DOI: 10.17188/1695022
title: Materials Data on Cs2MnHgF6 by Materials Project

description: Cs2MnHgF6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent F1- atoms to form CsF12 cuboctahedra that share corners with twelve equivalent CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, faces with four equivalent MnF6 octahedra, and faces with four equivalent HgF6 octahedra. All Cs–F bond lengths are 3.20 Å. Mn2+ is bonded to six equivalent F1- atoms to form MnF6 octahedra that share corners with six equivalent HgF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Mn–F bond lengths are 2.10 Å. Hg2+ is bonded to six equivalent F1- atoms to form HgF6 octahedra that share corners with six equivalent MnF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Hg–F bond lengths are 2.42 Å. F1- is bonded in a 2-coordinate geometry to four equivalent Cs1+, one Mn2+, and one Hg2+ atom.
DOI: 10.17188/1695023
title: Materials Data on K4NaCl5 by Materials Project

description: K4NaCl5 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six Cl1- atoms to form KCl6 octahedra that share a cornercorner with one NaCl6 octahedra, corners with five KCl6 octahedra, edges with two equivalent NaCl6 octahedra, and edges with ten KCl6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of K–Cl bond distances ranging from 3.12–3.26 Å. In the second K1+ site, K1+ is bonded to six Cl1- atoms to form KCl6 octahedra that share corners with two equivalent NaCl6 octahedra, corners with four KCl6 octahedra, edges with three equivalent NaCl6 octahedra, and edges with nine KCl6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of K–Cl bond distances ranging from 3.11–3.23 Å. Na1+ is bonded to six Cl1- atoms to form NaCl6 octahedra that share corners with six KCl6 octahedra, edges with two equivalent NaCl6 octahedra, and edges with ten KCl6 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are four shorter (2.99 Å) and two longer (3.00 Å) Na–Cl bond lengths. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to six K1+ atoms to form ClK6 octahedra that share corners with six ClK4Na2 octahedra and edges with twelve ClK6 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. In the second Cl1- site, Cl1- is bonded to four K1+ and two equivalent Na1+ atoms to form a mixture of edge and corner-sharing ClK4Na2 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the third Cl1- site, Cl1- is bonded to five K1+ and one Na1+ atom to form a mixture of edge and corner-sharing ClK5Na octahedra. The corner-sharing octahedra tilt angles range from 0–2°.
DOI: 10.17188/1695024
title: Materials Data on LiFePH2O5 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