cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1725267
title: Materials Data on Mg5Bi by Materials Project

description: Mg5Bi crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eight equivalent BiMg10Bi2 cuboctahedra, edges with ten MgMg10Bi2 cuboctahedra, faces with two equivalent BiMg10Bi2 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.16–3.32 Å. In the second Mg site, Mg is bonded to eight Mg and four equivalent Bi atoms to form distorted MgMg8Bi4 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with four equivalent BiMg10Bi2 cuboctahedra, edges with fourteen MgMg12 cuboctahedra, faces with four equivalent BiMg10Bi2 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.23–3.35 Å. All Mg–Bi bond lengths are 3.34 Å. In the third Mg site, Mg is bonded to ten Mg and two equivalent Bi atoms to form distorted MgMg10Bi2 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, faces with six equivalent BiMg10Bi2 cuboctahedra, and faces with fourteen MgMg12 cuboctahedra. There are two shorter (3.24 Å) and four longer (3.35 Å) Mg–Mg bond lengths. Both Mg–Bi bond lengths are 3.33 Å. In the fourth Mg site, Mg is bonded to ten Mg and two equivalent Bi atoms to form distorted MgMg10Bi2 cuboctahedra that share corners with six equivalent BiMg10Bi2 cuboctahedra, corners with twelve MgMg10Bi2 cuboctahedra, edges with three equivalent BiMg10Bi2 cuboctahedra, edges with fifteen MgMg12 cuboctahedra, faces with two equivalent BiMg10Bi2 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are two shorter (3.06 Å) and two longer (3.24 Å) Mg–Mg bond lengths. Both Mg–Bi bond lengths are 3.26 Å. In the fifth Mg site, Mg is bonded to ten Mg and two equivalent Bi atoms to form distorted MgMg10Bi2 cuboctahedra that share corners with six equivalent BiMg10Bi2 cuboctahedra, corners with twelve MgMg10Bi2 cuboctahedra, edges with three equivalent BiMg10Bi2 cuboctahedra, edges with fifteen MgMg10Bi2 cuboctahedra, faces with two equivalent BiMg10Bi2 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. Both Mg–Mg bond lengths are 3.24 Å. Both Mg–Bi bond lengths are 3.24 Å. Bi is bonded to ten Mg and two equivalent Bi atoms to form distorted BiMg10Bi2 cuboctahedra that share corners with six equivalent BiMg10Bi2 cuboctahedra, corners with twelve MgMg10Bi2 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, faces with four equivalent BiMg10Bi2 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. Both Bi–Bi bond lengths are 3.24 Å.
DOI: 10.17188/1725268
title: Materials Data on W4NO12 by Materials Project

description: (WO3)8N2 crystallizes in the trigonal P-31m space group. The structure is three-dimensional and consists of three ammonia molecules and one WO3 framework. In the WO3 framework, there are two inequivalent W+5.25+ sites. In the first W+5.25+ site, W+5.25+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–28°. There are a spread of W–O bond distances ranging from 1.87–2.02 Å. In the second W+5.25+ site, W+5.25+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–28°. There are a spread of W–O bond distances ranging from 1.87–2.02 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent W+5.25+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent W+5.25+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two W+5.25+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent W+5.25+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent W+5.25+ atoms.
DOI: 10.17188/1725270
title: Materials Data on Au3Br by Materials Project

description: Au3Br crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Au+0.33+ is bonded in a 2-coordinate geometry to four equivalent Au+0.33+ and four equivalent Br1- atoms. All Au–Au bond lengths are 2.82 Å. There are two shorter (3.14 Å) and two longer (3.39 Å) Au–Br bond lengths. Br1- is bonded in a 12-coordinate geometry to twelve equivalent Au+0.33+ atoms.
DOI: 10.17188/1725271
title: Materials Data on Li2MnO3 by Materials Project

description: Li2MnO3 is Caswellsilverite-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five equivalent MnO6 octahedra, edges with four equivalent MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–11°. There are a spread of Li–O bond distances ranging from 2.06–2.22 Å. In the second 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 LiO6 octahedra, edges with four equivalent MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are four shorter (2.07 Å) and two longer (2.11 Å) Li–O bond lengths. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with four equivalent MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–11°. There are two shorter (2.08 Å) and four longer (2.09 Å) Li–O bond lengths. Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with four equivalent MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–11°. There are a spread of Mn–O bond distances ranging from 1.81–2.05 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and two equivalent Mn4+ atoms to form a mixture of corner and edge-sharing OLi4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. In the second O2- site, O2- is bonded to three Li1+ and three equivalent Mn4+ atoms to form a mixture of corner and edge-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. In the third O2- site, O2- is bonded to five Li1+ and one Mn4+ atom to form a mixture of corner and edge-sharing OLi5Mn octahedra. The corner-sharing octahedra tilt angles range from 0–7°.
DOI: 10.17188/1725272
title: Materials Data on CeMgRh by Materials Project

description: MgCeRh crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Mg is bonded in a 4-coordinate geometry to four Rh atoms. There are two shorter (2.71 Å) and two longer (2.88 Å) Mg–Rh bond lengths. Ce is bonded in a 5-coordinate geometry to five Rh atoms. There are four shorter (3.02 Å) and one longer (3.09 Å) Ce–Rh bond lengths. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 9-coordinate geometry to six equivalent Mg and three equivalent Ce atoms. In the second Rh site, Rh is bonded in a 9-coordinate geometry to three equivalent Mg and six equivalent Ce atoms.
DOI: 10.17188/1725273
title: Materials Data on Hf3Sc by Materials Project

description: ScHf3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sc is bonded to twelve equivalent Hf atoms to form ScHf12 cuboctahedra that share corners with six equivalent ScHf12 cuboctahedra, corners with twelve equivalent HfHf8Sc4 cuboctahedra, edges with eighteen equivalent HfHf8Sc4 cuboctahedra, faces with eight equivalent ScHf12 cuboctahedra, and faces with twelve equivalent HfHf8Sc4 cuboctahedra. There are six shorter (3.14 Å) and six longer (3.22 Å) Sc–Hf bond lengths. Hf is bonded to four equivalent Sc and eight equivalent Hf atoms to form HfHf8Sc4 cuboctahedra that share corners with four equivalent ScHf12 cuboctahedra, corners with fourteen equivalent HfHf8Sc4 cuboctahedra, edges with six equivalent ScHf12 cuboctahedra, edges with twelve equivalent HfHf8Sc4 cuboctahedra, faces with four equivalent ScHf12 cuboctahedra, and faces with sixteen equivalent HfHf8Sc4 cuboctahedra. There are a spread of Hf–Hf bond distances ranging from 3.15–3.22 Å.
DOI: 10.17188/1725275
title: Materials Data on MgZn2 by Materials Project

description: MgZn2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Mg is bonded to three equivalent Mg and nine Zn atoms to form distorted MgMg3Zn9 cuboctahedra that share corners with six equivalent MgMg3Zn9 cuboctahedra, corners with six equivalent ZnMg5Zn7 cuboctahedra, edges with four equivalent MgMg3Zn9 cuboctahedra, edges with five equivalent ZnMg5Zn7 cuboctahedra, faces with six equivalent MgMg3Zn9 cuboctahedra, and faces with eight equivalent ZnMg5Zn7 cuboctahedra. There are one shorter (2.91 Å) and two longer (2.95 Å) Mg–Mg bond lengths. There are a spread of Mg–Zn bond distances ranging from 2.84–2.95 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded to five equivalent Mg and seven Zn atoms to form distorted ZnMg5Zn7 cuboctahedra that share corners with six equivalent MgMg3Zn9 cuboctahedra, corners with six equivalent ZnMg5Zn7 cuboctahedra, edges with five equivalent MgMg3Zn9 cuboctahedra, edges with six equivalent ZnMg5Zn7 cuboctahedra, faces with five equivalent ZnMg5Zn7 cuboctahedra, and faces with eight equivalent MgMg3Zn9 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.76–2.95 Å. In the second Zn site, Zn is bonded in a 12-coordinate geometry to four equivalent Mg and eight Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.75–3.06 Å.
DOI: 10.17188/1725276
title: Materials Data on Zn3As2(HO)16 by Materials Project

description: Zn3As2(HO)16 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two Zn3As2(HO)16 sheets oriented in the (0, 1, 0) direction. there are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with two equivalent AsO4 tetrahedra. There are two shorter (2.06 Å) and four longer (2.21 Å) Zn–O bond lengths. In the second Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with four equivalent AsO4 tetrahedra and an edgeedge with one ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.09–2.19 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with five ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–62°. There is three shorter (1.72 Å) and one longer (1.74 Å) As–O bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.73 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Zn2+, one As5+, and two equivalent H1+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Zn2+ and one As5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Zn2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Zn2+ and two H1+ atoms.
DOI: 10.17188/1725279
title: Materials Data on Ca2Sn3S8 by Materials Project

description: Ca2Sn3S8 is beta indium sulfide-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ca2+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Ca–S bond distances ranging from 2.81–2.95 Å. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six S2- atoms to form edge-sharing SnS6 octahedra. There are four shorter (2.56 Å) and two longer (2.62 Å) Sn–S bond lengths. In the second Sn4+ site, Sn4+ is bonded to six S2- atoms to form edge-sharing SnS6 octahedra. There are a spread of Sn–S bond distances ranging from 2.54–2.66 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Ca2+ and two Sn4+ atoms to form a mixture of distorted edge and corner-sharing SCa2Sn2 trigonal pyramids. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Sn4+ atoms. In the third S2- site, S2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two equivalent Sn4+ atoms.
DOI: 10.17188/1725280
title: Materials Data on FeOF 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: 10.17188/1725281
title: Materials Data on Co3(OF2)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: 10.17188/1725282
title: Materials Data on USe2NO8 by Materials Project

description: (U(SeO4)2)2N2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four ammonia molecules and one U(SeO4)2 sheet oriented in the (-1, 0, 2) direction. In the U(SeO4)2 sheet, U3+ is bonded in a distorted pentagonal bipyramidal geometry to seven O2- atoms. There are a spread of U–O bond distances ranging from 1.79–2.47 Å. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.71–1.73 Å. In the second Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.64–1.69 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U3+ and one Se4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Se4+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one U3+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one U3+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U3+ and one Se4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one U3+ and one Se4+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one U3+ and one Se4+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one U3+ and one Se4+ atom.
DOI: 10.17188/1725283
title: Materials Data on Y2CuOs by Materials Project

description: Y2OsCu is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Y is bonded in a body-centered cubic geometry to four equivalent Os and four equivalent Cu atoms. All Y–Os bond lengths are 2.97 Å. All Y–Cu bond lengths are 2.97 Å. Os is bonded in a body-centered cubic geometry to eight equivalent Y atoms. Cu is bonded in a body-centered cubic geometry to eight equivalent Y atoms.
DOI: 10.17188/1725286
title: Materials Data on Er7FeI12 by Materials Project

description: Er7FeI12 is trigonal omega-derived structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded to one Fe and five I atoms to form a mixture of distorted edge and corner-sharing ErFeI5 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. The Er–Fe bond length is 2.58 Å. There are a spread of Er–I bond distances ranging from 3.08–3.45 Å. In the second Er site, Er is bonded to six equivalent I atoms to form edge-sharing ErI6 octahedra. All Er–I bond lengths are 3.03 Å. Fe is bonded in an octahedral geometry to six equivalent Er atoms. There are two inequivalent I sites. In the first I site, I is bonded in a distorted T-shaped geometry to three Er atoms. In the second I site, I is bonded in a distorted T-shaped geometry to three equivalent Er atoms.
DOI: 10.17188/1725289
title: Materials Data on Li2CoBO4 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: 10.17188/1725290
title: Materials Data on Ca2Rh by Materials Project

description: Ca2Rh is Fluorite structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ca is bonded to four equivalent Rh atoms to form a mixture of corner and edge-sharing CaRh4 tetrahedra. All Ca–Rh bond lengths are 3.01 Å. Rh is bonded in a body-centered cubic geometry to eight equivalent Ca atoms.
DOI: 10.17188/1725291
title: Materials Data on PrN2Cl5 by Materials Project

description: PrCl4N2Cl crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional and consists of four N2Cl clusters and one PrCl4 framework. In each N2Cl cluster, N1+ is bonded in a single-bond geometry to one Cl1- atom. The N–Cl bond length is 1.53 Å. Cl1- is bonded in a bent 120 degrees geometry to two equivalent N1+ atoms. In the PrCl4 framework, Pr3+ is bonded to seven Cl1- atoms to form a mixture of edge and corner-sharing PrCl7 pentagonal bipyramids. There are a spread of Pr–Cl bond distances ranging from 2.63–3.32 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Pr3+ atoms. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Pr3+ atom. In the third Cl1- site, Cl1- is bonded in a distorted linear geometry to two equivalent Pr3+ atoms.
DOI: 10.17188/1725292
title: Materials Data on Ce3Ir by Materials Project

description: Ce3Ir is Cementite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a distorted L-shaped geometry to three equivalent Ir atoms. There are a spread of Ce–Ir bond distances ranging from 2.84–3.38 Å. In the second Ce site, Ce is bonded in a distorted bent 150 degrees geometry to three equivalent Ir atoms. There are a spread of Ce–Ir bond distances ranging from 2.82–3.61 Å. Ir is bonded in a 6-coordinate geometry to nine Ce atoms.
DOI: 10.17188/1725293
title: Materials Data on LiFePO4 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: 10.17188/1725294
title: Materials Data on CaLaMnMoO6 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: 10.17188/1725296
title: Materials Data on LaCo2AsN by Materials Project

description: LaCo2AsN crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. La3+ is bonded in a 4-coordinate geometry to three equivalent As3- and four equivalent N3- atoms. There are one shorter (3.03 Å) and two longer (3.14 Å) La–As bond lengths. All La–N bond lengths are 2.61 Å. Co+1.50+ is bonded in a distorted single-bond geometry to three equivalent As3- and one N3- atom. There are one shorter (2.41 Å) and two longer (2.45 Å) Co–As bond lengths. The Co–N bond length is 1.85 Å. As3- is bonded in a 9-coordinate geometry to three equivalent La3+ and six equivalent Co+1.50+ atoms. N3- is bonded to four equivalent La3+ and two equivalent Co+1.50+ atoms to form a mixture of edge and corner-sharing NLa4Co2 octahedra. The corner-sharing octahedral tilt angles are 21°.
DOI: 10.17188/1725297
title: Materials Data on LiTi3MnCr(PO4)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: 10.17188/1725299
title: Materials Data on Li3Fe3OF7 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: 10.17188/1725300
title: Materials Data on Er4Zr3O12 by Materials Project

description: Zr3Er4O12 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to seven O2- atoms to form distorted ErO7 pentagonal bipyramids that share a cornercorner with one ZrO6 octahedra, an edgeedge with one ZrO6 octahedra, and edges with two equivalent ErO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 50°. There are a spread of Er–O bond distances ranging from 2.21–2.49 Å. In the second Er3+ site, Er3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Er–O bond distances ranging from 2.21–2.57 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 two equivalent ErO7 pentagonal bipyramids and edges with two equivalent ErO7 pentagonal bipyramids. There are a spread of Zr–O bond distances ranging from 2.10–2.16 Å. In the second Zr4+ site, Zr4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Zr–O bond distances ranging from 2.08–2.23 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Er3+ and two Zr4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Er3+ and one Zr4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Er3+ and two Zr4+ atoms. In the fourth O2- site, O2- is bonded to three Er3+ and one Zr4+ atom to form OEr3Zr tetrahedra that share corners with six OEr2Zr2 tetrahedra and edges with three OEr3Zr tetrahedra. In the fifth O2- site, O2- is bonded to two Er3+ and two equivalent Zr4+ atoms to form a mixture of distorted edge and corner-sharing OEr2Zr2 tetrahedra. In the sixth O2- site, O2- is bonded to three Er3+ and one Zr4+ atom to form a mixture of distorted edge and corner-sharing OEr3Zr tetrahedra.