cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1271642
title: Materials Data on Ba4Nd2Cu2O9 by Materials Project

description: Ba4Nd2Cu2O9 crystallizes in the tetragonal P-4n2 space group. The structure is three-dimensional. Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.66–2.97 Å. Nd3+ is bonded to seven O2- atoms to form distorted NdO7 hexagonal pyramids that share a cornercorner with one CuO5 square pyramid, edges with three equivalent NdO7 hexagonal pyramids, and edges with four equivalent CuO5 square pyramids. There are a spread of Nd–O bond distances ranging from 2.29–2.53 Å. Cu2+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share a cornercorner with one NdO7 hexagonal pyramid, corners with two equivalent CuO5 square pyramids, and edges with four equivalent NdO7 hexagonal pyramids. There are a spread of Cu–O bond distances ranging from 1.96–2.71 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Ba2+, one Nd3+, and one Cu2+ atom. In the second O2- site, O2- is bonded to three equivalent Ba2+, two equivalent Nd3+, and one Cu2+ atom to form distorted OBa3Nd2Cu octahedra that share corners with ten OBa3Nd2Cu octahedra, a cornercorner with one OBa4 trigonal pyramid, edges with three equivalent OBa3Nd2Cu octahedra, an edgeedge with one OBa4 trigonal pyramid, and faces with two equivalent OBa2Nd2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 5–64°. In the third O2- site, O2- is bonded to two equivalent Ba2+, two equivalent Nd3+, and two equivalent Cu2+ atoms to form distorted OBa2Nd2Cu2 octahedra that share corners with eight OBa3Nd2Cu octahedra, corners with two equivalent OBa4 trigonal pyramids, an edgeedge with one OBa2Nd2Cu2 octahedra, and faces with four equivalent OBa3Nd2Cu octahedra. The corner-sharing octahedra tilt angles range from 6–64°. In the fourth O2- site, O2- is bonded to four equivalent Ba2+ atoms to form a mixture of distorted edge and corner-sharing OBa4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 42–71°.
DOI: 10.17188/1271643
title: Materials Data on KNaTiO3 by Materials Project

description: NaKTiO3 crystallizes in the monoclinic C2/c 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 2.81–3.16 Å. Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share corners with five equivalent TiO5 trigonal bipyramids, edges with two equivalent NaO5 trigonal bipyramids, and edges with two equivalent TiO5 trigonal bipyramids. There are three shorter (2.33 Å) and two longer (2.36 Å) Na–O bond lengths. Ti4+ is bonded to five O2- atoms to form TiO5 trigonal bipyramids that share corners with five equivalent NaO5 trigonal bipyramids, edges with two equivalent NaO5 trigonal bipyramids, and edges with two equivalent TiO5 trigonal bipyramids. There are a spread of Ti–O bond distances ranging from 1.78–2.02 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+, two equivalent Na1+, and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent K1+, one Na1+, and one Ti4+ atom.
DOI: 10.17188/1271644
title: Materials Data on NaSr4(BO3)3 by Materials Project

description: NaSr4(BO3)3 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Na1+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Na–O bond lengths are 2.29 Å. There are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Sr–O bond lengths are 2.59 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–2.84 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.40 Å) B–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sr2+ and one B3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, four Sr2+, and one B3+ atom.
DOI: 10.17188/1271646
title: Materials Data on Mg2B2O5 by Materials Project

description: Mg2B2O5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form distorted edge-sharing MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.02–2.27 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form edge-sharing MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.04–2.17 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.43 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.43 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to three Mg2+ and one B3+ atom to form a mixture of distorted corner and edge-sharing OMg3B trigonal pyramids. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+ and two B3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mg2+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Mg2+ and one B3+ atom. In the fifth O2- site, O2- is bonded to three Mg2+ and one B3+ atom to form a mixture of distorted corner and edge-sharing OMg3B tetrahedra.
DOI: 10.17188/1271647
title: Materials Data on K2NaS2ClO6 by Materials Project

description: K2NaS2O6Cl crystallizes in the tetragonal P4/n space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to six O2- and two Cl1- atoms. There are a spread of K–O bond distances ranging from 2.83–3.11 Å. There are one shorter (3.16 Å) and one longer (3.18 Å) K–Cl bond lengths. There are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four equivalent O2- and two equivalent Cl1- atoms to form corner-sharing NaCl2O4 octahedra. The corner-sharing octahedral tilt angles are 0°. All Na–O bond lengths are 2.54 Å. There are one shorter (2.79 Å) and one longer (2.88 Å) Na–Cl bond lengths. In the second Na1+ site, Na1+ is bonded to four equivalent O2- and two equivalent Cl1- atoms to form distorted corner-sharing NaCl2O4 octahedra. The corner-sharing octahedral tilt angles are 0°. All Na–O bond lengths are 2.41 Å. Both Na–Cl bond lengths are 2.84 Å. S5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. All S–O bond lengths are 1.47 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Na1+, and one S5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Na1+, and one S5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent K1+ and one S5+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to four equivalent K1+ and two equivalent Na1+ atoms to form distorted corner-sharing ClK4Na2 octahedra. The corner-sharing octahedra tilt angles range from 0–27°. In the second Cl1- site, Cl1- is bonded to four equivalent K1+ and two equivalent Na1+ atoms to form corner-sharing ClK4Na2 octahedra. The corner-sharing octahedra tilt angles range from 0–27°.
DOI: 10.17188/1271654
title: Materials Data on Sr3Cu3(PO4)4 by Materials Project

description: Sr3Cu3(PO4)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–3.02 Å. In the second Sr2+ site, Sr2+ is bonded to six O2- atoms to form distorted SrO6 octahedra that share corners with six PO4 tetrahedra and edges with two equivalent CuO5 trigonal bipyramids. There are a spread of Sr–O bond distances ranging from 2.47–2.60 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 trigonal bipyramids that share corners with five PO4 tetrahedra and an edgeedge with one SrO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.98–2.25 Å. In the second Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.94 Å) and two longer (2.03 Å) Cu–O bond length. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent SrO6 octahedra and corners with three equivalent CuO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 42–59°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SrO6 octahedra and corners with two equivalent CuO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 55°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, one Cu2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, one Cu2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, one Cu2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, two Cu2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, one Cu2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+, one Cu2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Sr2+ and one P5+ atom.
DOI: 10.17188/1271655
title: Materials Data on K3Hg3S2Cl5O6 by Materials Project

description: K3Hg3S2O6Cl5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to eight O2- and one Cl1- atom. There are a spread of K–O bond distances ranging from 2.82–3.20 Å. The K–Cl bond length is 3.44 Å. In the second K1+ site, K1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.63–2.85 Å. In the third K1+ site, K1+ is bonded in a 4-coordinate geometry to four O2- and four Cl1- atoms. All K–O bond lengths are 2.89 Å. There are a spread of K–Cl bond distances ranging from 3.38–3.51 Å. There are three inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to six Cl1- atoms to form distorted corner-sharing HgCl6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Hg–Cl bond distances ranging from 2.36–3.32 Å. In the second Hg2+ site, Hg2+ is bonded in a 6-coordinate geometry to one S4+ and five Cl1- atoms. The Hg–S bond length is 2.44 Å. There are a spread of Hg–Cl bond distances ranging from 2.47–3.30 Å. In the third Hg2+ site, Hg2+ is bonded in a 6-coordinate geometry to one S4+ and five Cl1- atoms. The Hg–S bond length is 2.46 Å. There are a spread of Hg–Cl bond distances ranging from 2.49–3.40 Å. There are two inequivalent S4+ sites. In the first S4+ site, S4+ is bonded in a trigonal non-coplanar geometry to one Hg2+ and three O2- atoms. There is one shorter (1.48 Å) and two longer (1.49 Å) S–O bond length. In the second S4+ site, S4+ is bonded in a trigonal non-coplanar geometry to one Hg2+ and three O2- atoms. There is one shorter (1.48 Å) and two longer (1.49 Å) S–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one S4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S4+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one K1+ and one S4+ atom. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one K1+ and one Hg2+ atom. In the second Cl1- site, Cl1- is bonded in a square co-planar geometry to four Hg2+ atoms. In the third Cl1- site, Cl1- is bonded in a 5-coordinate geometry to one K1+ and four Hg2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one K1+ and four Hg2+ atoms. In the fifth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent K1+ and three Hg2+ atoms.
DOI: 10.17188/1271656
title: Materials Data on K2Y4Sn2S11 by Materials Project

description: K2Y4Sn2S11 crystallizes in the tetragonal P4/ncc space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are four shorter (3.37 Å) and four longer (3.68 Å) K–S bond lengths. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of K–S bond distances ranging from 3.43–3.90 Å. Y3+ is bonded to six S2- atoms to form YS6 octahedra that share corners with three equivalent YS6 octahedra, a cornercorner with one SnS4 tetrahedra, and edges with six equivalent YS6 octahedra. The corner-sharing octahedra tilt angles range from 5–13°. There are a spread of Y–S bond distances ranging from 2.70–2.82 Å. Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share corners with two equivalent YS6 octahedra and an edgeedge with one SnS4 tetrahedra. The corner-sharing octahedral tilt angles are 64°. There are two shorter (2.40 Å) and two longer (2.47 Å) Sn–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to one K1+ and four equivalent Y3+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to two K1+, one Y3+, and one Sn4+ atom. In the third S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent K1+ and two equivalent Sn4+ atoms. In the fourth S2- site, S2- is bonded in a rectangular see-saw-like geometry to one K1+ and four equivalent Y3+ atoms.
DOI: 10.17188/1271657
title: Materials Data on Nd10S19 by Materials Project

description: Nd10S19 crystallizes in the tetragonal P4_2/n space group. The structure is three-dimensional. there are three inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to nine S+1.58- atoms. There are a spread of Nd–S bond distances ranging from 2.90–3.17 Å. In the second Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to nine S+1.58- atoms. There are a spread of Nd–S bond distances ranging from 2.90–2.99 Å. In the third Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight S+1.58- atoms. There are a spread of Nd–S bond distances ranging from 2.86–3.12 Å. There are six inequivalent S+1.58- sites. In the first S+1.58- site, S+1.58- is bonded in a 4-coordinate geometry to four equivalent Nd3+ atoms. In the second S+1.58- site, S+1.58- is bonded to five Nd3+ atoms to form a mixture of distorted edge and corner-sharing SNd5 trigonal bipyramids. In the third S+1.58- site, S+1.58- is bonded to five Nd3+ atoms to form a mixture of distorted edge and corner-sharing SNd5 trigonal bipyramids. In the fourth S+1.58- site, S+1.58- is bonded in a 5-coordinate geometry to four Nd3+ and one S+1.58- atom. The S–S bond length is 2.16 Å. In the fifth S+1.58- site, S+1.58- is bonded to five Nd3+ atoms to form a mixture of distorted edge and corner-sharing SNd5 trigonal bipyramids. In the sixth S+1.58- site, S+1.58- is bonded in a 5-coordinate geometry to four Nd3+ and one S+1.58- atom.
DOI: 10.17188/1271658
title: Materials Data on SbI(ClF3)2 by Materials Project

description: SbI(ClF3)2 crystallizes in the orthorhombic Cmce space group. The structure is two-dimensional and consists of two SbI(ClF3)2 sheets oriented in the (0, 1, 0) direction. Sb3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Sb–F bond distances ranging from 1.91–1.96 Å. I5+ is bonded in a rectangular see-saw-like geometry to two equivalent Cl1- and two equivalent F1- atoms. Both I–Cl bond lengths are 2.30 Å. Both I–F bond lengths are 2.62 Å. Cl1- is bonded in a 2-coordinate geometry to one I5+ and one F1- atom. The Cl–F bond length is 2.95 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Sb3+ and one I5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ and two equivalent Cl1- atoms.
DOI: 10.17188/1271659
title: Materials Data on Cs2NaBiF6 by Materials Project

description: Cs2NaBiF6 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 NaF6 octahedra, and faces with four equivalent BiF6 octahedra. All Cs–F bond lengths are 3.30 Å. Na1+ is bonded to six equivalent F1- atoms to form NaF6 octahedra that share corners with six equivalent BiF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Na–F bond lengths are 2.39 Å. Bi3+ is bonded to six equivalent F1- atoms to form BiF6 octahedra that share corners with six equivalent NaF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Bi–F bond lengths are 2.29 Å. F1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Na1+, and one Bi3+ atom.
DOI: 10.17188/1271660
title: Materials Data on CsNaTiO3 by Materials Project

description: CsNaTiO3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Cs1+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent O2- atoms. There are two shorter (2.93 Å) and two longer (3.05 Å) Cs–O bond lengths. Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are four shorter (2.41 Å) and one longer (2.53 Å) Na–O bond lengths. Ti4+ is bonded to five O2- atoms to form distorted edge-sharing TiO5 trigonal bipyramids. There is one shorter (1.77 Å) and four longer (1.99 Å) Ti–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Cs1+, one Na1+, and one Ti4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two equivalent Ti4+ atoms.
DOI: 10.17188/1271661
title: Materials Data on K2Mo3O10 (SG:15) 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: 10.17188/1271662
title: Materials Data on BaNbTePO8 by Materials Project

description: BaNbPTeO8 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.32 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 29°. There are a spread of Nb–O bond distances ranging from 1.84–2.13 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NbO6 octahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. Te4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.91–2.34 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+, one Nb5+, and one Te4+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Nb5+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nb5+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to one Nb5+ and one Te4+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+, one P5+, and one Te4+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one P5+ atom.
DOI: 10.17188/1271664
title: Materials Data on Ba3Dy2(PS4)4 by Materials Project

description: Ba3Dy2(PS4)4 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Ba–S bond distances ranging from 3.27–3.62 Å. In the second Ba2+ site, Ba2+ is bonded in a distorted body-centered cubic geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.30–3.45 Å. Dy3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Dy–S bond distances ranging from 2.76–3.06 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of P–S bond distances ranging from 2.01–2.07 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of P–S bond distances ranging from 2.02–2.09 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, one Dy3+, and one P5+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to one Ba2+, two equivalent Dy3+, and one P5+ atom. In the third S2- site, S2- is bonded in a 4-coordinate geometry to one Ba2+, two equivalent Dy3+, and one P5+ atom. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to two Ba2+ and one P5+ atom. In the fifth S2- site, S2- is bonded in a 1-coordinate geometry to three Ba2+ and one P5+ atom. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, one Dy3+, and one P5+ atom. In the seventh S2- site, S2- is bonded in a 3-coordinate geometry to one Ba2+, one Dy3+, and one P5+ atom. In the eighth S2- site, S2- is bonded in a 3-coordinate geometry to one Ba2+, one Dy3+, and one P5+ atom.