cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1749303
title: Materials Data on Er2Al3Cu by Materials Project

description: Er2CuAl3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Er is bonded in a 12-coordinate geometry to four equivalent Er, three equivalent Cu, and nine equivalent Al atoms. There are one shorter (3.23 Å) and three longer (3.36 Å) Er–Er bond lengths. All Er–Cu bond lengths are 3.22 Å. There are three shorter (3.16 Å) and six longer (3.18 Å) Er–Al bond lengths. Cu is bonded to six equivalent Er and six equivalent Al atoms to form CuEr6Al6 cuboctahedra that share corners with six equivalent CuEr6Al6 cuboctahedra, corners with twelve equivalent AlEr6Al4Cu2 cuboctahedra, edges with six equivalent CuEr6Al6 cuboctahedra, and faces with eighteen equivalent AlEr6Al4Cu2 cuboctahedra. All Cu–Al bond lengths are 2.69 Å. Al is bonded to six equivalent Er, two equivalent Cu, and four equivalent Al atoms to form distorted AlEr6Al4Cu2 cuboctahedra that share corners with four equivalent CuEr6Al6 cuboctahedra, corners with fourteen equivalent AlEr6Al4Cu2 cuboctahedra, edges with six equivalent AlEr6Al4Cu2 cuboctahedra, faces with six equivalent CuEr6Al6 cuboctahedra, and faces with twelve equivalent AlEr6Al4Cu2 cuboctahedra. All Al–Al bond lengths are 2.74 Å.
DOI: 10.17188/1749304
title: Materials Data on CsRb2YBr6 by Materials Project

description: (Rb)2CsYBr6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight rubidium molecules and one CsYBr6 framework. In the CsYBr6 framework, Cs1+ is bonded to six equivalent Br1- atoms to form CsBr6 octahedra that share corners with six equivalent YBr6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Cs–Br bond lengths are 3.41 Å. Y3+ is bonded to six equivalent Br1- atoms to form YBr6 octahedra that share corners with six equivalent CsBr6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Y–Br bond lengths are 2.80 Å. Br1- is bonded in a linear geometry to one Cs1+ and one Y3+ atom.
DOI: 10.17188/1749306
title: Materials Data on NdSiBO5 by Materials Project

description: NdBSiO5 crystallizes in the trigonal P3_1 space group. The structure is three-dimensional. Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.40–2.76 Å. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with two equivalent BO4 tetrahedra and corners with two equivalent SiO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.52 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent BO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Nd3+, one B3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Nd3+, one B3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Nd3+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Nd3+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nd3+ and two equivalent B3+ atoms.
DOI: 10.17188/1749307
title: Materials Data on Li9Fe4(BO3)8 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: 10.17188/1749308
title: Materials Data on YbCuGe by Materials Project

description: YbCuGe crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Yb is bonded in a 9-coordinate geometry to six equivalent Cu and three equivalent Ge atoms. There are three shorter (2.93 Å) and three longer (3.05 Å) Yb–Cu bond lengths. All Yb–Ge bond lengths are 3.00 Å. Cu is bonded in a 9-coordinate geometry to six equivalent Yb and three equivalent Cu atoms. All Cu–Cu bond lengths are 2.41 Å. Ge is bonded in a 6-coordinate geometry to three equivalent Yb and three equivalent Ge atoms. All Ge–Ge bond lengths are 2.60 Å.
DOI: 10.17188/1749309
title: Materials Data on K2MoO2F5 by Materials Project

description: K2MoO2F5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 8-coordinate geometry to three O and five F atoms. There are one shorter (2.94 Å) and two longer (3.04 Å) K–O bond lengths. There are a spread of K–F bond distances ranging from 2.66–3.04 Å. In the second K site, K is bonded in a 10-coordinate geometry to ten F atoms. There are a spread of K–F bond distances ranging from 2.91–3.07 Å. Mo is bonded in an octahedral geometry to one O and five F atoms. The Mo–O bond length is 1.72 Å. There are a spread of Mo–F bond distances ranging from 1.99–2.08 Å. There are two inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one K and one Mo atom. In the second O site, O is bonded in a water-like geometry to two equivalent K atoms. There are four inequivalent F sites. In the first F site, F is bonded in a 4-coordinate geometry to three K and one Mo atom. In the second F site, F is bonded in a distorted single-bond geometry to three K and one Mo atom. In the third F site, F is bonded to three K and one Mo atom to form distorted edge-sharing FK3Mo tetrahedra. In the fourth F site, F is bonded in a 4-coordinate geometry to three K and one Mo atom.
DOI: 10.17188/1749310
title: Materials Data on HfZr2UC4 by Materials Project

description: UHfZr2C4 is alpha Po-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. U4+ is bonded to six C4- atoms to form UC6 octahedra that share corners with three equivalent HfC6 octahedra, corners with three equivalent ZrC6 octahedra, edges with three equivalent HfC6 octahedra, edges with three equivalent ZrC6 octahedra, and edges with six equivalent UC6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are three shorter (2.41 Å) and three longer (2.42 Å) U–C bond lengths. Hf4+ is bonded to six C4- atoms to form HfC6 octahedra that share corners with three equivalent UC6 octahedra, corners with three equivalent ZrC6 octahedra, edges with three equivalent UC6 octahedra, edges with three equivalent ZrC6 octahedra, and edges with six equivalent HfC6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are three shorter (2.31 Å) and three longer (2.41 Å) Hf–C bond lengths. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six C4- atoms to form ZrC6 octahedra that share corners with three equivalent UC6 octahedra, corners with three equivalent ZrC6 octahedra, edges with three equivalent UC6 octahedra, and edges with nine ZrC6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are three shorter (2.34 Å) and three longer (2.43 Å) Zr–C bond lengths. In the second Zr4+ site, Zr4+ is bonded to six C4- atoms to form ZrC6 octahedra that share corners with three equivalent HfC6 octahedra, corners with three equivalent ZrC6 octahedra, edges with three equivalent HfC6 octahedra, and edges with nine ZrC6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are three shorter (2.37 Å) and three longer (2.39 Å) Zr–C bond lengths. There are four inequivalent C4- sites. In the first C4- site, C4- is bonded to six Zr4+ atoms to form CZr6 octahedra that share corners with six CHf3Zr3 octahedra and edges with twelve CZr6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. In the second C4- site, C4- is bonded to three equivalent Hf4+ and three equivalent Zr4+ atoms to form a mixture of edge and corner-sharing CHf3Zr3 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. In the third C4- site, C4- is bonded to three equivalent U4+ and three equivalent Hf4+ atoms to form a mixture of edge and corner-sharing CHf3U3 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the fourth C4- site, C4- is bonded to three equivalent U4+ and three equivalent Zr4+ atoms to form a mixture of edge and corner-sharing CZr3U3 octahedra. The corner-sharing octahedra tilt angles range from 0–3°.
DOI: 10.17188/1749311
title: Materials Data on CuAs12P4S12Cl by Materials Project

description: (Cu)2(As3PS3)8Cl2 crystallizes in the trigonal P31c space group. The structure is zero-dimensional and consists of four copper molecules, four hydrochloric acid molecules, and sixteen As3PS3 clusters. In each As3PS3 cluster, there are three inequivalent As+0.33+ sites. In the first As+0.33+ site, As+0.33+ is bonded in a single-bond geometry to one S2- atom. The As–S bond length is 2.26 Å. In the second As+0.33+ site, As+0.33+ is bonded in a single-bond geometry to one S2- atom. The As–S bond length is 2.26 Å. In the third As+0.33+ site, As+0.33+ is bonded in a single-bond geometry to one S2- atom. The As–S bond length is 2.26 Å. P5+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.10 Å) and one longer (2.11 Å) P–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to one As+0.33+ and one P5+ atom. In the second S2- site, S2- is bonded in a water-like geometry to one As+0.33+ and one P5+ atom. In the third S2- site, S2- is bonded in a water-like geometry to one As+0.33+ and one P5+ atom.
DOI: 10.17188/1749312
title: Materials Data on LiMnO2 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: 10.17188/1749313
title: Materials Data on Gd(SO4)3 by Materials Project

description: Gd(SO4)3 crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of two Gd(SO4)3 sheets oriented in the (0, 0, 1) direction. Gd is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Gd–O bond distances ranging from 2.35–2.44 Å. There are three inequivalent S sites. In the first S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.47–1.49 Å. In the second S site, S is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.48 Å) and one longer (1.49 Å) S–O bond length. In the third S site, S is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.48 Å) and one longer (1.49 Å) S–O bond length. There are twelve inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Gd and one S atom. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one Gd and one S atom. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Gd and one S atom. In the fourth O site, O is bonded in a single-bond geometry to one S atom. In the fifth O site, O is bonded in a single-bond geometry to one S atom. In the sixth O site, O is bonded in a single-bond geometry to one S atom. In the seventh O site, O is bonded in a single-bond geometry to one S atom. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to one Gd and one S atom. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to one Gd and one S atom. In the tenth O site, O is bonded in a linear geometry to one Gd and one S atom. In the eleventh O site, O is bonded in a distorted bent 150 degrees geometry to one Gd and one S atom. In the twelfth O site, O is bonded in a distorted bent 150 degrees geometry to one Gd and one S atom.
DOI: 10.17188/1749314
title: Materials Data on BaHg6 by Materials Project

description: BaHg6 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba is bonded in a 8-coordinate geometry to sixteen Hg atoms. There are a spread of Ba–Hg bond distances ranging from 3.63–3.96 Å. There are six inequivalent Hg sites. In the first Hg site, Hg is bonded in a 6-coordinate geometry to three equivalent Ba and three Hg atoms. There are a spread of Hg–Hg bond distances ranging from 2.97–2.99 Å. In the second Hg site, Hg is bonded in a 8-coordinate geometry to three equivalent Ba and five Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.00–3.14 Å. In the third Hg site, Hg is bonded in a 8-coordinate geometry to three equivalent Ba and five Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.11–3.26 Å. In the fourth Hg site, Hg is bonded in a 8-coordinate geometry to three equivalent Ba and five Hg atoms. The Hg–Hg bond length is 3.02 Å. In the fifth Hg site, Hg is bonded in a 7-coordinate geometry to two equivalent Ba and five Hg atoms. The Hg–Hg bond length is 3.05 Å. In the sixth Hg site, Hg is bonded in a distorted pentagonal planar geometry to two equivalent Ba and three Hg atoms.
DOI: 10.17188/1749315
title: Materials Data on CsEr(MoO4)2 by Materials Project

description: CsEr(MoO4)2 crystallizes in the orthorhombic Pccm space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (3.12 Å) and four longer (3.36 Å) Cs–O bond lengths. Er3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.29 Å) and four longer (2.47 Å) Er–O bond lengths. 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. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Er3+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one Er3+, and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Mo6+ atom.
DOI: 10.17188/1749316
title: Materials Data on MgSn by Materials Project

description: MgSn is alpha-derived structured and crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Mg is bonded in a 6-coordinate geometry to six equivalent Sn atoms. There are four shorter (3.05 Å) and two longer (3.27 Å) Mg–Sn bond lengths. Sn is bonded in a 6-coordinate geometry to six equivalent Mg atoms.
DOI: 10.17188/1749317
title: Materials Data on PdSe2 by Materials Project

description: PdSe2 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one PdSe2 sheet oriented in the (0, 0, 1) direction. there are six inequivalent Pd4+ sites. In the first Pd4+ site, Pd4+ is bonded in a square co-planar geometry to four Se2- atoms. There are one shorter (2.45 Å) and three longer (2.46 Å) Pd–Se bond lengths. In the second Pd4+ site, Pd4+ is bonded in a square co-planar geometry to four Se2- atoms. There are two shorter (2.46 Å) and two longer (2.47 Å) Pd–Se bond lengths. In the third Pd4+ site, Pd4+ is bonded in a square co-planar geometry to four Se2- atoms. There are two shorter (2.45 Å) and two longer (2.46 Å) Pd–Se bond lengths. In the fourth Pd4+ site, Pd4+ is bonded in a square co-planar geometry to four Se2- atoms. There are two shorter (2.46 Å) and two longer (2.47 Å) Pd–Se bond lengths. In the fifth Pd4+ site, Pd4+ is bonded in a square co-planar geometry to four Se2- atoms. All Pd–Se bond lengths are 2.46 Å. In the sixth Pd4+ site, Pd4+ is bonded in a square co-planar geometry to four Se2- atoms. There are two shorter (2.46 Å) and two longer (2.47 Å) Pd–Se bond lengths. There are twelve inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to two Pd4+ and one Se2- atom. The Se–Se bond length is 2.42 Å. In the second Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to two Pd4+ and one Se2- atom. The Se–Se bond length is 2.42 Å. In the third Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to two Pd4+ and one Se2- atom. The Se–Se bond length is 2.42 Å. In the fourth Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to two Pd4+ and one Se2- atom. The Se–Se bond length is 2.42 Å. In the fifth Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to two Pd4+ and one Se2- atom. The Se–Se bond length is 2.42 Å. In the sixth Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to two Pd4+ and one Se2- atom. The Se–Se bond length is 2.42 Å. In the seventh Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to two Pd4+ and one Se2- atom. In the eighth Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to two Pd4+ and one Se2- atom. In the ninth Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to two Pd4+ and one Se2- atom. In the tenth Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to two Pd4+ and one Se2- atom. In the eleventh Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to two Pd4+ and one Se2- atom. In the twelfth Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to two Pd4+ and one Se2- atom.
DOI: 10.17188/1749318
title: Materials Data on Ca3Fe2(WO6)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: 10.17188/1749319
title: Materials Data on VF4 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: 10.17188/1749320
title: Materials Data on MnRe2(HO5)2 by Materials Project

description: Mn(ReO5)2H2 crystallizes in the monoclinic C2/m space group. The structure is one-dimensional and consists of two hydrogen molecules and two Mn(ReO5)2 ribbons oriented in the (0, 1, 0) direction. In each Mn(ReO5)2 ribbon, Re7+ is bonded to four O2- atoms to form ReO4 tetrahedra that share corners with two equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 16°. There is two shorter (1.73 Å) and two longer (1.78 Å) Re–O bond length. Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent ReO4 tetrahedra. There are two shorter (1.95 Å) and four longer (2.06 Å) Mn–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Re7+ and one Mn4+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Mn4+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom.
DOI: 10.17188/1749321
title: Materials Data on YMg by Materials Project

description: MgY crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to four Mg and eight Y atoms to form distorted MgY8Mg4 cuboctahedra that share corners with six equivalent MgY8Mg4 cuboctahedra, corners with twelve YY4Mg8 cuboctahedra, edges with eight equivalent MgY8Mg4 cuboctahedra, edges with ten YY4Mg8 cuboctahedra, faces with eight YY4Mg8 cuboctahedra, and faces with twelve MgY8Mg4 cuboctahedra. There are two shorter (3.43 Å) and two longer (3.47 Å) Mg–Mg bond lengths. There are a spread of Mg–Y bond distances ranging from 3.27–3.39 Å. In the second Mg site, Mg is bonded to four Mg and eight Y atoms to form distorted MgY8Mg4 cuboctahedra that share corners with six equivalent YY4Mg8 cuboctahedra, corners with twelve MgY6Mg6 cuboctahedra, edges with seven YY6Mg6 cuboctahedra, edges with eleven MgY6Mg6 cuboctahedra, faces with eight MgY8Mg4 cuboctahedra, and faces with twelve YY4Mg8 cuboctahedra. There are two shorter (3.30 Å) and two longer (3.47 Å) Mg–Mg bond lengths. There are a spread of Mg–Y bond distances ranging from 3.40–3.60 Å. In the third Mg site, Mg is bonded to six Mg and six Y atoms to form distorted MgY6Mg6 cuboctahedra that share corners with six equivalent YY4Mg8 cuboctahedra, corners with twelve MgY6Mg6 cuboctahedra, edges with three equivalent MgY8Mg4 cuboctahedra, edges with fifteen YY4Mg8 cuboctahedra, faces with eight YY4Mg8 cuboctahedra, and faces with twelve MgY8Mg4 cuboctahedra. Both Mg–Mg bond lengths are 3.47 Å. There are two shorter (3.31 Å) and four longer (3.33 Å) Mg–Y bond lengths. There are three inequivalent Y sites. In the first Y site, Y is bonded to eight Mg and four Y atoms to form distorted YY4Mg8 cuboctahedra that share corners with six equivalent MgY8Mg4 cuboctahedra, corners with twelve YY4Mg8 cuboctahedra, edges with seven MgY6Mg6 cuboctahedra, edges with eleven YY6Mg6 cuboctahedra, faces with eight YY4Mg8 cuboctahedra, and faces with twelve MgY8Mg4 cuboctahedra. There are two shorter (3.47 Å) and two longer (3.54 Å) Y–Y bond lengths. In the second Y site, Y is bonded to six Mg and six Y atoms to form YY6Mg6 cuboctahedra that share corners with six equivalent MgY8Mg4 cuboctahedra, corners with twelve YY4Mg8 cuboctahedra, edges with three equivalent YY4Mg8 cuboctahedra, edges with fifteen MgY6Mg6 cuboctahedra, faces with eight MgY8Mg4 cuboctahedra, and faces with twelve YY4Mg8 cuboctahedra. There are two shorter (3.47 Å) and two longer (3.49 Å) Y–Y bond lengths. In the third Y site, Y is bonded to eight Mg and four Y atoms to form YY4Mg8 cuboctahedra that share corners with six equivalent YY4Mg8 cuboctahedra, corners with twelve MgY6Mg6 cuboctahedra, edges with eight equivalent YY4Mg8 cuboctahedra, edges with ten MgY6Mg6 cuboctahedra, faces with eight MgY8Mg4 cuboctahedra, and faces with twelve YY4Mg8 cuboctahedra. Both Y–Y bond lengths are 3.47 Å.
DOI: 10.17188/1749322
title: Materials Data on Li3MnCr4O8 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: 10.17188/1749323
title: Materials Data on Er3S2OF3 by Materials Project

description: Er3S2OF3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are three inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in a 8-coordinate geometry to two equivalent O2- and six F1- atoms. Both Er–O bond lengths are 2.28 Å. There are a spread of Er–F bond distances ranging from 2.28–2.34 Å. In the second Er3+ site, Er3+ is bonded in a 2-coordinate geometry to five S2-, one O2-, and one F1- atom. There are a spread of Er–S bond distances ranging from 2.75–2.91 Å. The Er–O bond length is 2.15 Å. The Er–F bond length is 2.28 Å. In the third Er3+ site, Er3+ is bonded in a 2-coordinate geometry to five S2- and two F1- atoms. There are a spread of Er–S bond distances ranging from 2.72–2.86 Å. Both Er–F bond lengths are 2.28 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to five Er3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to five Er3+ atoms. O2- is bonded in a 3-coordinate geometry to three Er3+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three Er3+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three Er3+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to three Er3+ atoms.