cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1267710
title: Materials Data on H6CNF by Materials Project

description: CNH6F crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three CNH6F sheets oriented in the (0, 0, 1) direction. C2- is bonded in a tetrahedral geometry to one N3- and three equivalent H1+ atoms. The C–N bond length is 1.48 Å. All C–H bond lengths are 1.10 Å. N3- is bonded in a tetrahedral geometry to one C2- and three equivalent H1+ atoms. All N–H bond lengths are 1.06 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one F1- atom. The H–F bond length is 1.63 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. F1- is bonded in a distorted trigonal non-coplanar geometry to three equivalent H1+ atoms.
DOI: 10.17188/1267711
title: Materials Data on SrGaBO4 by Materials Project

description: SrGaBO4 crystallizes in the orthorhombic P2_12_12 space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–3.06 Å. In the second Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–3.05 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. There is two shorter (1.84 Å) and two longer (1.88 Å) Ga–O bond length. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. There is two shorter (1.84 Å) and two longer (1.88 Å) Ga–O bond length. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.39 Å) B–O bond length. 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 1.37–1.40 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sr2+, one Ga3+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sr2+, one Ga3+, and one B3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four Sr2+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Sr2+ and two Ga3+ atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to one Sr2+ and two Ga3+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to four Sr2+ and one B3+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sr2+, one Ga3+, and one B3+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sr2+, one Ga3+, and one B3+ atom.
DOI: 10.17188/1267712
title: Materials Data on HoS by Materials Project

description: HoS is alpha Niobium phosphide-like structured and crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two HoS sheets oriented in the (0, 0, 1) direction. Ho is bonded in a square co-planar geometry to four equivalent S atoms. There are three shorter (2.66 Å) and one longer (2.67 Å) Ho–S bond lengths. S is bonded in a square co-planar geometry to four equivalent Ho atoms.
DOI: 10.17188/1267713
title: Materials Data on Ca2B5BrO9 by Materials Project

description: Ca2B5O9Br crystallizes in the orthorhombic Pnn2 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to six O2- and two Br1- atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.67 Å. There are one shorter (2.93 Å) and one longer (3.10 Å) Ca–Br bond lengths. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to six O2- and two Br1- atoms. There are a spread of Ca–O bond distances ranging from 2.46–2.95 Å. There are one shorter (2.97 Å) and one longer (3.04 Å) Ca–Br bond lengths. There are five inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.50 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.38 Å) B–O bond length. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.39 Å) B–O bond length. In the fourth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.47–1.50 Å. In the fifth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.52 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and two B3+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ca2+ and two B3+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ca2+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ca2+ and two B3+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and two B3+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and two B3+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and two B3+ atoms. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted square co-planar geometry to four Ca2+ atoms. In the second Br1- site, Br1- is bonded in a 4-coordinate geometry to four Ca2+ atoms.
DOI: 10.17188/1267714
title: Materials Data on KPr(SO4)2 by Materials Project

description: KPr(SO4)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. K1+ is bonded in a 2-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.72–3.13 Å. Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.46–2.65 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. In the second S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Pr3+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Pr3+, and one S6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Pr3+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Pr3+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one Pr3+, and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Pr3+, and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one Pr3+, and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Pr3+, and one S6+ atom.
DOI: 10.17188/1267715
title: Materials Data on Sr2UZnO6 by Materials Project

description: Sr2UZnO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–2.88 Å. U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with six equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 24–26°. There are four shorter (2.09 Å) and two longer (2.10 Å) U–O bond lengths. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six equivalent UO6 octahedra. The corner-sharing octahedra tilt angles range from 24–26°. There are two shorter (2.13 Å) and four longer (2.18 Å) Zn–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, one U6+, and one Zn2+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sr2+, one U6+, and one Zn2+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sr2+, one U6+, and one Zn2+ atom.
DOI: 10.17188/1267716
title: Materials Data on Na3Pr14(RuO6)6 by Materials Project

description: Na3Pr14(RuO6)6 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.47 Å) and three longer (2.58 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded to six equivalent O2- atoms to form distorted NaO6 pentagonal pyramids that share edges with three equivalent RuO6 octahedra. All Na–O bond lengths are 2.42 Å. There are three inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.40–2.79 Å. In the second Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.41–2.64 Å. In the third Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pr–O bond distances ranging from 2.47–2.67 Å. There are three inequivalent Ru+4.50+ sites. In the first Ru+4.50+ site, Ru+4.50+ is bonded to six O2- atoms to form RuO6 octahedra that share an edgeedge with one NaO6 pentagonal pyramid. There is two shorter (1.97 Å) and four longer (2.02 Å) Ru–O bond length. In the second Ru+4.50+ site, Ru+4.50+ is bonded in an octahedral geometry to six O2- atoms. There are three shorter (1.97 Å) and three longer (2.07 Å) Ru–O bond lengths. In the third Ru+4.50+ site, Ru+4.50+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Ru–O bond lengths are 2.03 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to three Pr3+ and one Ru+4.50+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Pr3+ and one Ru+4.50+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, three Pr3+, and one Ru+4.50+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Pr3+ and one Ru+4.50+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, three Pr3+, and one Ru+4.50+ atom. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to one Na1+, four Pr3+, and one Ru+4.50+ atom.
DOI: 10.17188/1267717
title: Materials Data on MnSbS2Br by Materials Project

description: MnSbS2Br crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six S2- atoms to form MnS6 octahedra that share corners with two equivalent MnS2Br4 octahedra, corners with four equivalent SbS5 square pyramids, edges with two equivalent MnS6 octahedra, and edges with six equivalent SbS5 square pyramids. The corner-sharing octahedral tilt angles are 43°. There are two shorter (2.54 Å) and four longer (2.65 Å) Mn–S bond lengths. In the second Mn2+ site, Mn2+ is bonded to two equivalent S2- and four equivalent Br1- atoms to form MnS2Br4 octahedra that share corners with two equivalent MnS6 octahedra, corners with four equivalent SbS5 square pyramids, and edges with two equivalent MnS2Br4 octahedra. The corner-sharing octahedral tilt angles are 43°. Both Mn–S bond lengths are 2.63 Å. All Mn–Br bond lengths are 2.66 Å. Sb3+ is bonded to five S2- atoms to form distorted SbS5 square pyramids that share corners with four MnS6 octahedra, edges with three equivalent MnS6 octahedra, and edges with four equivalent SbS5 square pyramids. The corner-sharing octahedra tilt angles range from 16–67°. There are a spread of Sb–S bond distances ranging from 2.51–3.02 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Mn2+ and three equivalent Sb3+ atoms. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two Mn2+ and two equivalent Sb3+ atoms. Br1- is bonded in an L-shaped geometry to two equivalent Mn2+ atoms.
DOI: 10.17188/1267718
title: Materials Data on SmSeClO3 by Materials Project

description: SmSeO3Cl crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sm3+ is bonded to five O2- and two equivalent Cl1- atoms to form a mixture of edge and corner-sharing SmCl2O5 pentagonal bipyramids. There are a spread of Sm–O bond distances ranging from 2.28–2.45 Å. There are one shorter (2.81 Å) and one longer (2.82 Å) Sm–Cl bond lengths. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.70 Å) and two longer (1.75 Å) Se–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Sm3+ and one Se4+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Sm3+ and one Se4+ atom. Cl1- is bonded in a bent 150 degrees geometry to two equivalent Sm3+ atoms.
DOI: 10.17188/1267721
title: Materials Data on Ba3Lu2Zn5O11 by Materials Project

description: Ba3Lu2Zn5O11 crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.81–3.33 Å. Lu3+ is bonded to six O2- atoms to form LuO6 octahedra that share corners with six ZnO4 tetrahedra and edges with three equivalent LuO6 octahedra. There are three shorter (2.21 Å) and three longer (2.25 Å) Lu–O bond lengths. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two equivalent LuO6 octahedra and corners with six ZnO4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. There are two shorter (1.99 Å) and two longer (2.05 Å) Zn–O bond lengths. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three equivalent LuO6 octahedra and corners with six ZnO4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. There is three shorter (1.96 Å) and one longer (1.97 Å) Zn–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to six equivalent Ba2+ atoms to form corner-sharing OBa6 octahedra. In the second O2- site, O2- is bonded to two equivalent Ba2+, one Lu3+, and two Zn2+ atoms to form distorted OBa2LuZn2 trigonal bipyramids that share corners with two equivalent OBa6 octahedra, a cornercorner with one OZn4 tetrahedra, corners with three equivalent OBa2LuZn2 trigonal bipyramids, and edges with four equivalent OBa2LuZn2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 52°. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Ba2+ and three equivalent Lu3+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ba2+ and three equivalent Zn2+ atoms. In the fifth O2- site, O2- is bonded to four equivalent Zn2+ atoms to form corner-sharing OZn4 tetrahedra.
DOI: 10.17188/1267723
title: Materials Data on K2CO3 by Materials Project

description: K2CO3 crystallizes in the monoclinic C2/c 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 O2- atoms. There are a spread of K–O bond distances ranging from 2.88–3.29 Å. In the second K1+ site, K1+ is bonded to six O2- atoms to form face-sharing KO6 octahedra. There are a spread of K–O bond distances ranging from 2.68–2.77 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.31 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to five K1+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four K1+ and one C4+ atom.
DOI: 10.17188/1267724
title: Materials Data on NbS2 by Materials Project

description: NbS2 is Molybdenite-like structured and crystallizes in the orthorhombic Cmc2_1 space group. The structure is two-dimensional and consists of four NbS2 sheets oriented in the (0, 0, 1) direction. Nb4+ is bonded to six S2- atoms to form distorted edge-sharing NbS6 pentagonal pyramids. All Nb–S bond lengths are 2.49 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Nb4+ atoms. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Nb4+ atoms.
DOI: 10.17188/1267725
title: Materials Data on BaLiBS3 by Materials Project

description: LiBaBS3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Li–S bond distances ranging from 2.44–2.91 Å. Ba2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Ba–S bond distances ranging from 3.19–3.54 Å. B3+ is bonded in a trigonal planar geometry to three S2- atoms. There is two shorter (1.82 Å) and one longer (1.84 Å) B–S bond length. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to one Li1+, three equivalent Ba2+, and one B3+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Li1+, three equivalent Ba2+, and one B3+ atom. In the third S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Li1+, three equivalent Ba2+, and one B3+ atom.
DOI: 10.17188/1267726
title: Materials Data on FeS3N2Cl5 by Materials Project

description: FeCl4N2S3Cl crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four tetrachloroiron molecules and four N2S3Cl clusters. In each N2S3Cl cluster, there are two inequivalent N4+ sites. In the first N4+ site, N4+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.58 Å) and one longer (1.63 Å) N–S bond length. In the second N4+ site, N4+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.57 Å) and one longer (1.59 Å) N–S bond length. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted water-like geometry to one N4+ and one Cl1- atom. The S–Cl bond length is 2.12 Å. In the second S2- site, S2- is bonded in a single-bond geometry to one N4+ atom. In the third S2- site, S2- is bonded in a water-like geometry to two N4+ atoms. Cl1- is bonded in a single-bond geometry to one S2- atom.
DOI: 10.17188/1267727
title: Materials Data on Ca2PClO4 by Materials Project

description: Ca2PO4Cl crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to six O2- and two equivalent Cl1- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.56 Å. Both Ca–Cl bond lengths are 2.83 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to six O2- and two equivalent Cl1- atoms. There are a spread of Ca–O bond distances ranging from 2.43–2.68 Å. There are one shorter (2.80 Å) and one longer (3.03 Å) Ca–Cl bond lengths. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. Cl1- is bonded in a distorted square co-planar geometry to four Ca2+ atoms.
DOI: 10.17188/1267728
title: Materials Data on Ho2Hf2O7 by Materials Project

description: Ho2Hf2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Ho3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.27 Å) and six longer (2.51 Å) Ho–O bond lengths. Hf4+ is bonded to six equivalent O2- atoms to form corner-sharing HfO6 octahedra. The corner-sharing octahedral tilt angles are 53°. All Hf–O bond lengths are 2.07 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ho3+ and two equivalent Hf4+ atoms to form a mixture of distorted corner and edge-sharing OHo2Hf2 tetrahedra. In the second O2- site, O2- is bonded to four equivalent Ho3+ atoms to form OHo4 tetrahedra that share corners with sixteen OHo4 tetrahedra and edges with six equivalent OHo2Hf2 tetrahedra.
DOI: 10.17188/1267729
title: Materials Data on BaZnAs2O7 by Materials Project

description: BaZnAs2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.69–3.20 Å. Zn2+ is bonded to five O2- atoms to form ZnO5 trigonal bipyramids that share corners with five AsO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 2.02–2.17 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share a cornercorner with one AsO4 tetrahedra and corners with two equivalent ZnO5 trigonal bipyramids. There are a spread of As–O bond distances ranging from 1.69–1.79 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share a cornercorner with one AsO4 tetrahedra and corners with three equivalent ZnO5 trigonal bipyramids. There are a spread of As–O bond distances ranging from 1.71–1.80 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two As5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Zn2+, and one As5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+, one Zn2+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one Zn2+, and one As5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Zn2+, and one As5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one Zn2+, and one As5+ atom.