cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1715715
title: Materials Data on RbFeAgF6 by Materials Project

description: RbFeAgF6 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Rb1+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Rb–F bond distances ranging from 3.11–3.25 Å. Fe3+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with two equivalent FeF6 octahedra and corners with four equivalent AgF6 octahedra. The corner-sharing octahedra tilt angles range from 23–65°. There is two shorter (1.94 Å) and four longer (1.97 Å) Fe–F bond length. Ag2+ is bonded to six F1- atoms to form distorted AgF6 octahedra that share corners with two equivalent AgF6 octahedra and corners with four equivalent FeF6 octahedra. The corner-sharing octahedra tilt angles range from 49–65°. There are two shorter (2.06 Å) and four longer (2.36 Å) Ag–F bond lengths. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Rb1+ and two equivalent Ag2+ atoms. In the second F1- site, F1- is bonded in a 1-coordinate geometry to one Rb1+, one Fe3+, and one Ag2+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Fe3+ atoms. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Rb1+, one Fe3+, and one Ag2+ atom.
DOI: 10.17188/1715716
title: Materials Data on K2Co3H6S3O16 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: 10.17188/1715717
title: Materials Data on GaN 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: 10.17188/1715718
title: Materials Data on NaTb3 by Materials Project

description: NaTb3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Na is bonded to twelve Tb atoms to form NaTb12 cuboctahedra that share corners with six equivalent NaTb12 cuboctahedra, corners with twelve TbNa4Tb8 cuboctahedra, edges with eighteen TbNa4Tb8 cuboctahedra, faces with eight equivalent NaTb12 cuboctahedra, and faces with twelve TbNa4Tb8 cuboctahedra. There are six shorter (3.58 Å) and six longer (3.62 Å) Na–Tb bond lengths. There are three inequivalent Tb sites. In the first Tb site, Tb is bonded to four equivalent Na and eight Tb atoms to form TbNa4Tb8 cuboctahedra that share corners with four equivalent NaTb12 cuboctahedra, corners with fourteen TbNa4Tb8 cuboctahedra, edges with six equivalent NaTb12 cuboctahedra, edges with twelve TbNa4Tb8 cuboctahedra, faces with four equivalent NaTb12 cuboctahedra, and faces with sixteen TbNa4Tb8 cuboctahedra. There are a spread of Tb–Tb bond distances ranging from 3.54–3.67 Å. In the second Tb site, Tb is bonded to four equivalent Na and eight Tb atoms to form TbNa4Tb8 cuboctahedra that share corners with four equivalent NaTb12 cuboctahedra, corners with fourteen TbNa4Tb8 cuboctahedra, edges with six equivalent NaTb12 cuboctahedra, edges with twelve TbNa4Tb8 cuboctahedra, faces with four equivalent NaTb12 cuboctahedra, and faces with sixteen TbNa4Tb8 cuboctahedra. There are a spread of Tb–Tb bond distances ranging from 3.54–3.67 Å. In the third Tb site, Tb is bonded to four equivalent Na and eight Tb atoms to form TbNa4Tb8 cuboctahedra that share corners with four equivalent NaTb12 cuboctahedra, corners with fourteen TbNa4Tb8 cuboctahedra, edges with six equivalent NaTb12 cuboctahedra, edges with twelve TbNa4Tb8 cuboctahedra, faces with four equivalent NaTb12 cuboctahedra, and faces with sixteen TbNa4Tb8 cuboctahedra.
DOI: 10.17188/1715719
title: Materials Data on Sc2AlTl by Materials Project

description: Sc2TlAl crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Sc2TlAl ribbons oriented in the (1, 0, 0) direction. Sc is bonded in a linear geometry to one Tl and one Al atom. The Sc–Tl bond length is 2.87 Å. The Sc–Al bond length is 2.72 Å. Tl is bonded in a linear geometry to two equivalent Sc atoms. Al is bonded in a linear geometry to two equivalent Sc atoms.
DOI: 10.17188/1715720
title: Materials Data on YMg2 by Materials Project

description: Mg2Y crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to eight Mg and three Y atoms. There are a spread of Mg–Mg bond distances ranging from 3.31–3.42 Å. There are one shorter (3.28 Å) and two longer (3.34 Å) Mg–Y bond lengths. In the second Mg site, Mg is bonded to seven Mg and five Y atoms to form distorted MgY5Mg7 cuboctahedra that share corners with twelve MgY5Mg7 cuboctahedra, edges with three equivalent MgY4Mg8 cuboctahedra, edges with eight YY4Mg8 cuboctahedra, faces with five MgY5Mg7 cuboctahedra, and faces with eight YY4Mg8 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.22–3.45 Å. There are a spread of Mg–Y bond distances ranging from 3.29–3.53 Å. In the third Mg site, Mg is bonded to eight Mg and four Y atoms to form distorted MgY4Mg8 cuboctahedra that share corners with twelve MgY5Mg7 cuboctahedra, edges with three equivalent MgY5Mg7 cuboctahedra, edges with six YY4Mg8 cuboctahedra, faces with five MgY5Mg7 cuboctahedra, and faces with nine YY4Mg8 cuboctahedra. There are two shorter (3.29 Å) and two longer (3.31 Å) Mg–Mg bond lengths. There are a spread of Mg–Y bond distances ranging from 3.31–3.49 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and four Y atoms. Both Mg–Mg bond lengths are 3.31 Å. There are two shorter (3.32 Å) and two longer (3.37 Å) Mg–Y bond lengths. There are two inequivalent Y sites. In the first Y site, Y is bonded to eight Mg and four Y atoms to form YY4Mg8 cuboctahedra that share corners with twelve YY4Mg8 cuboctahedra, edges with three equivalent YY4Mg8 cuboctahedra, edges with six MgY5Mg7 cuboctahedra, faces with five YY4Mg8 cuboctahedra, and faces with nine MgY5Mg7 cuboctahedra. There are two shorter (3.31 Å) and two longer (3.48 Å) Y–Y bond lengths. In the second Y site, Y is bonded to eight Mg and four Y atoms to form YY4Mg8 cuboctahedra that share corners with twelve YY4Mg8 cuboctahedra, edges with three equivalent YY4Mg8 cuboctahedra, edges with eight MgY5Mg7 cuboctahedra, faces with five YY4Mg8 cuboctahedra, and faces with eight MgY5Mg7 cuboctahedra. Both Y–Y bond lengths are 3.31 Å.
DOI: 10.17188/1715721
title: Materials Data on K3Re by Materials Project

description: K3Re 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 in a 12-coordinate geometry to four equivalent K and four equivalent Re atoms. All K–K bond lengths are 3.87 Å. All K–Re bond lengths are 3.87 Å. In the second K site, K is bonded to eight equivalent K and four equivalent Re atoms to form distorted KK8Re4 cuboctahedra that share corners with four equivalent KK8Re4 cuboctahedra, corners with eight equivalent ReK12 cuboctahedra, edges with eight equivalent KK8Re4 cuboctahedra, faces with four equivalent KK8Re4 cuboctahedra, and faces with six equivalent ReK12 cuboctahedra. All K–Re bond lengths are 4.04 Å. Re is bonded to twelve K atoms to form ReK12 cuboctahedra that share corners with four equivalent ReK12 cuboctahedra, corners with eight equivalent KK8Re4 cuboctahedra, edges with eight equivalent ReK12 cuboctahedra, faces with four equivalent ReK12 cuboctahedra, and faces with six equivalent KK8Re4 cuboctahedra.
DOI: 10.17188/1715722
title: Materials Data on AlC2Br5(NO3)2 by Materials Project

description: (CN)2AlO6Br(Br)4 crystallizes in the tetragonal I4/m space group. The structure is two-dimensional and consists of eight hydrobromic acid molecules; four hydrogen cyanide molecules; and two AlO6Br sheets oriented in the (0, 0, 1) direction. In each AlO6Br sheet, Al3+ is bonded in an octahedral geometry to six O2- atoms. There is four shorter (1.87 Å) and two longer (2.06 Å) Al–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Al3+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Al3+ and one Br+1.40+ atom. The O–Br bond length is 1.86 Å. Br+1.40+ is bonded in a square co-planar geometry to four equivalent O2- atoms.
DOI: 10.17188/1715723
title: Materials Data on RbY2Cl7 by Materials Project

description: RbY2Cl7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Rb1+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.52–3.74 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to seven Cl1- atoms to form a mixture of distorted edge and face-sharing YCl7 pentagonal bipyramids. There are a spread of Y–Cl bond distances ranging from 2.71–2.80 Å. In the second Y3+ site, Y3+ is bonded to seven Cl1- atoms to form a mixture of distorted edge and face-sharing YCl7 pentagonal bipyramids. There are a spread of Y–Cl bond distances ranging from 2.71–2.75 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Rb1+ and two Y3+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to one Rb1+ and two Y3+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to one Rb1+ and two Y3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Rb1+ and two Y3+ atoms.
DOI: 10.17188/1715724
title: Materials Data on ZrAlNi2 by Materials Project

description: AlNi2Zr crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Zr is bonded in a 8-coordinate geometry to eight equivalent Ni atoms. All Zr–Ni bond lengths are 2.82 Å. Ni is bonded in a distorted body-centered cubic geometry to four equivalent Zr and four equivalent Al atoms. All Ni–Al bond lengths are 2.48 Å. Al is bonded in a body-centered cubic geometry to eight equivalent Ni atoms.
DOI: 10.17188/1715725
title: Materials Data on K3Cr(HO)6 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: 10.17188/1715726
title: Materials Data on LiFeP2O7 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: 10.17188/1715727
title: Materials Data on PuFeC2 by Materials Project

description: PuFeC2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Pu5+ is bonded to five equivalent C4- atoms to form a mixture of distorted corner and edge-sharing PuC5 square pyramids. There are one shorter (2.29 Å) and four longer (2.43 Å) Pu–C bond lengths. Fe3+ is bonded to four equivalent C4- atoms to form FeC4 tetrahedra that share corners with four equivalent CPu5C octahedra, corners with four equivalent FeC4 tetrahedra, and edges with four equivalent FeC4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. All Fe–C bond lengths are 2.09 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded in a 5-coordinate geometry to four equivalent Fe3+ and one C4- atom. The C–C bond length is 1.46 Å. In the second C4- site, C4- is bonded to five equivalent Pu5+ and one C4- atom to form CPu5C octahedra that share corners with four equivalent CPu5C octahedra, corners with four equivalent FeC4 tetrahedra, and edges with eight equivalent CPu5C octahedra. The corner-sharing octahedral tilt angles are 14°.
DOI: 10.17188/1715730
title: Materials Data on Li2Cr(CoO3)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: 10.17188/1715732
title: Materials Data on CsBHC3OF9 by Materials Project

description: CsBC3HOF9 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to three equivalent O2- and nine F1- atoms. All Cs–O bond lengths are 3.20 Å. There are a spread of Cs–F bond distances ranging from 3.29–3.64 Å. In the second Cs1+ site, Cs1+ is bonded to twelve F1- atoms to form face-sharing CsF12 cuboctahedra. There are six shorter (3.61 Å) and six longer (3.62 Å) Cs–F bond lengths. B3+ is bonded in a single-bond geometry to one O2- atom. The B–O bond length is 1.47 Å. There are two inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a trigonal non-coplanar geometry to three F1- atoms. There is one shorter (1.38 Å) and two longer (1.39 Å) C–F bond length. In the second C2+ site, C2+ is bonded in a trigonal non-coplanar geometry to three F1- atoms. There is two shorter (1.38 Å) and one longer (1.39 Å) C–F bond length. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. O2- is bonded in a water-like geometry to two equivalent Cs1+, one B3+, and one H1+ atom. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Cs1+ and one C2+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Cs1+ and one C2+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to two equivalent Cs1+ and one C2+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Cs1+ and one C2+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Cs1+ and one C2+ atom.
DOI: 10.17188/1715733
title: Materials Data on NpSnO3 by Materials Project

description: NpSnO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Np4+ is bonded to twelve equivalent O2- atoms to form NpO12 cuboctahedra that share corners with twelve equivalent NpO12 cuboctahedra, faces with six equivalent NpO12 cuboctahedra, and faces with eight equivalent SnO6 octahedra. All Np–O bond lengths are 2.94 Å. Sn2+ is bonded to six equivalent O2- atoms to form SnO6 octahedra that share corners with six equivalent SnO6 octahedra and faces with eight equivalent NpO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sn–O bond lengths are 2.08 Å. O2- is bonded in a linear geometry to four equivalent Np4+ and two equivalent Sn2+ atoms.
DOI: 10.17188/1715735
title: Materials Data on Mn5(SiN3)3 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: 10.17188/1715737
title: Materials Data on Hf2MnCo by Materials Project

description: Hf2MnCo is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Hf is bonded in a body-centered cubic geometry to four equivalent Mn and four equivalent Co atoms. All Hf–Mn bond lengths are 2.73 Å. All Hf–Co bond lengths are 2.73 Å. Mn is bonded in a distorted body-centered cubic geometry to eight equivalent Hf atoms. Co is bonded in a body-centered cubic geometry to eight equivalent Hf atoms.
DOI: 10.17188/1715741
title: Materials Data on Cs2AgCl3 by Materials Project

description: Cs2AgCl3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to seven Cl1- atoms to form distorted CsCl7 pentagonal bipyramids that share corners with four equivalent CsCl7 pentagonal bipyramids, corners with three equivalent AgCl4 tetrahedra, edges with eight CsCl7 pentagonal bipyramids, edges with three equivalent AgCl4 tetrahedra, and faces with two equivalent CsCl7 pentagonal bipyramids. There are a spread of Cs–Cl bond distances ranging from 3.55–3.67 Å. In the second Cs1+ site, Cs1+ is bonded to seven Cl1- atoms to form distorted CsCl7 pentagonal bipyramids that share corners with six CsCl7 pentagonal bipyramids, a cornercorner with one AgCl4 tetrahedra, edges with ten CsCl7 pentagonal bipyramids, and edges with four equivalent AgCl4 tetrahedra. There are a spread of Cs–Cl bond distances ranging from 3.50–3.64 Å. Ag1+ is bonded to four Cl1- atoms to form AgCl4 tetrahedra that share corners with four CsCl7 pentagonal bipyramids, corners with two equivalent AgCl4 tetrahedra, and edges with seven CsCl7 pentagonal bipyramids. There are a spread of Ag–Cl bond distances ranging from 2.60–2.67 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to five Cs1+ and one Ag1+ atom to form a mixture of distorted edge, face, and corner-sharing ClCs5Ag octahedra. The corner-sharing octahedra tilt angles range from 25–62°. In the second Cl1- site, Cl1- is bonded to five Cs1+ and one Ag1+ atom to form distorted ClCs5Ag octahedra that share corners with ten ClCs4Ag2 octahedra, edges with ten ClCs5Ag octahedra, and a faceface with one ClCs5Ag octahedra. The corner-sharing octahedra tilt angles range from 14–58°. In the third Cl1- site, Cl1- is bonded to four Cs1+ and two equivalent Ag1+ atoms to form a mixture of distorted edge, face, and corner-sharing ClCs4Ag2 octahedra. The corner-sharing octahedra tilt angles range from 14–62°.
DOI: 10.17188/1715742
title: Materials Data on Li3CrBPO7 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: 10.17188/1715743
title: Materials Data on Ba4CaZr5O15 by Materials Project

description: Ba4CaZr5O15 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/m space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with three equivalent CaO12 cuboctahedra, corners with nine equivalent BaO12 cuboctahedra, a faceface with one CaO12 cuboctahedra, faces with five equivalent BaO12 cuboctahedra, and faces with eight ZrO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.99–3.01 Å. Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with two equivalent CaO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, and faces with eight equivalent ZrO6 octahedra. All Ca–O bond lengths are 2.98 Å. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six ZrO6 octahedra, faces with two equivalent CaO12 cuboctahedra, and faces with six equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Zr–O bond distances ranging from 2.11–2.13 Å. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six ZrO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Zr–O bond lengths are 2.12 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent Ca2+, and two equivalent Zr4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Zr4+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two Zr4+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to three equivalent Ba2+, one Ca2+, and two equivalent Zr4+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Zr4+ atoms.
DOI: 10.17188/1715744
title: Materials Data on Pr2PdO4 by Materials Project

description: Pr2PdO4 is Spinel structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Pr3+ is bonded to six equivalent O2- atoms to form PrO6 octahedra that share corners with six equivalent PdO4 tetrahedra and edges with six equivalent PrO6 octahedra. There are four shorter (2.41 Å) and two longer (2.42 Å) Pr–O bond lengths. Pd2+ is bonded to four equivalent O2- atoms to form PdO4 tetrahedra that share corners with twelve equivalent PrO6 octahedra. The corner-sharing octahedra tilt angles range from 57–59°. All Pd–O bond lengths are 2.31 Å. O2- is bonded to three equivalent Pr3+ and one Pd2+ atom to form a mixture of distorted edge and corner-sharing OPr3Pd trigonal pyramids.
DOI: 10.17188/1715745
title: Materials Data on BeSO8 by Materials Project

description: BeO4SO4 crystallizes in the tetragonal I-4c2 space group. The structure is one-dimensional and consists of four sulfuric acid molecules and two BeO4 ribbons oriented in the (0, 0, 1) direction. In each BeO4 ribbon, Be is bonded in a 4-coordinate geometry to four equivalent O atoms. All Be–O bond lengths are 1.67 Å. O is bonded in a distorted single-bond geometry to one Be and one O atom. The O–O bond length is 1.29 Å.
DOI: 10.17188/1715746
title: Materials Data on CeSe2 by Materials Project

description: CeSe2 is beta Vanadium nitride-like structured and crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Ce4+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing CeSe6 octahedra. The corner-sharing octahedra tilt angles range from 22–52°. There are a spread of Ce–Se bond distances ranging from 2.84–2.89 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a T-shaped geometry to three equivalent Ce4+ atoms. In the second Se2- site, Se2- is bonded in a distorted trigonal planar geometry to three equivalent Ce4+ atoms.