cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1194652
title: Materials Data on BaV2(CoO4)2 by Materials Project

description: BaCo2V2O8 crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four equivalent CoO6 octahedra, corners with four equivalent VO4 tetrahedra, edges with four equivalent VO4 tetrahedra, faces with two equivalent BaO12 cuboctahedra, and faces with four equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Ba–O bond distances ranging from 2.78–3.14 Å. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two equivalent BaO12 cuboctahedra, corners with six equivalent CoO6 octahedra, and edges with two equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 45–56°. There is two shorter (1.73 Å) and two longer (1.78 Å) V–O bond length. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent BaO12 cuboctahedra, corners with six equivalent VO4 tetrahedra, edges with two equivalent CoO6 octahedra, and faces with two equivalent BaO12 cuboctahedra. There are a spread of Co–O bond distances ranging from 2.05–2.20 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one V5+, and one Co2+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one V5+, and two equivalent Co2+ atoms.
DOI: 10.17188/1194654
title: Materials Data on BaMn2V2O8 by Materials Project

description: BaV2Mn2O8 crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with four equivalent MnO6 octahedra, corners with four equivalent VO4 tetrahedra, edges with four equivalent VO4 tetrahedra, faces with two equivalent BaO12 cuboctahedra, and faces with four equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Ba–O bond distances ranging from 2.80–3.26 Å. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two equivalent BaO12 cuboctahedra, corners with six equivalent MnO6 octahedra, and edges with two equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 43–56°. There is two shorter (1.74 Å) and two longer (1.77 Å) V–O bond length. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent BaO12 cuboctahedra, corners with six equivalent VO4 tetrahedra, edges with two equivalent MnO6 octahedra, and faces with two equivalent BaO12 cuboctahedra. There are four shorter (2.16 Å) and two longer (2.27 Å) Mn–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one V5+, and one Mn2+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, one V5+, and two equivalent Mn2+ atoms.
DOI: 10.17188/1194655
title: Materials Data on SrCr(Si2O5)2 by Materials Project

description: SrCr(Si2O5)2 crystallizes in the tetragonal P4/ncc space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.54 Å) and four longer (2.85 Å) Sr–O bond lengths. Cr2+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Cr–O bond lengths are 2.04 Å. Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.65 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sr2+ and two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sr2+, one Cr2+, and one Si4+ atom.
DOI: 10.17188/1194656
title: Materials Data on SrV10O15 by Materials Project

description: SrV10O15 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with sixteen VO6 octahedra, edges with six VO6 octahedra, and faces with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 21–51°. There are a spread of Sr–O bond distances ranging from 2.72–3.16 Å. There are three inequivalent V+2.80+ sites. In the first V+2.80+ site, V+2.80+ is bonded to six O2- atoms to form VO6 octahedra that share corners with seven VO6 octahedra, an edgeedge with one SrO12 cuboctahedra, edges with six VO6 octahedra, and a faceface with one SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–55°. There are a spread of V–O bond distances ranging from 2.05–2.28 Å. In the second V+2.80+ site, V+2.80+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent SrO12 cuboctahedra, corners with five VO6 octahedra, an edgeedge with one SrO12 cuboctahedra, and edges with seven VO6 octahedra. The corner-sharing octahedra tilt angles range from 0–58°. There are a spread of V–O bond distances ranging from 1.99–2.22 Å. In the third V+2.80+ site, V+2.80+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent SrO12 cuboctahedra, corners with five VO6 octahedra, edges with five VO6 octahedra, a faceface with one SrO12 cuboctahedra, and a faceface with one VO6 octahedra. The corner-sharing octahedra tilt angles range from 10–52°. There are a spread of V–O bond distances ranging from 2.07–2.11 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Sr2+ and four V+2.80+ atoms. In the second O2- site, O2- is bonded to six V+2.80+ atoms to form a mixture of corner and edge-sharing OV6 octahedra. In the third O2- site, O2- is bonded in a distorted see-saw-like geometry to one Sr2+ and four V+2.80+ atoms. In the fourth O2- site, O2- is bonded to one Sr2+ and three V+2.80+ atoms to form distorted OSrV3 tetrahedra that share a cornercorner with one OV6 octahedra, a cornercorner with one OSrV3 tetrahedra, and an edgeedge with one OV6 octahedra. The corner-sharing octahedral tilt angles are 5°. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to four V+2.80+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+ and four V+2.80+ atoms.
DOI: 10.17188/1194657
title: Materials Data on V2Cd(PO5)2 by Materials Project

description: V2Cd(PO5)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.67–2.21 Å. In the second V4+ site, V4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.66–2.37 Å. Cd2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cd–O bond distances ranging from 2.24–2.34 Å. 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 VO6 octahedra. The corner-sharing octahedra tilt angles range from 43–47°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 36–50°. There is two shorter (1.53 Å) and two longer (1.57 Å) P–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one V4+, one Cd2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one V4+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V4+ and one Cd2+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two V4+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent V4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V4+, one Cd2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V4+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V4+, one Cd2+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one V4+ and one P5+ atom.
DOI: 10.17188/1194659
title: Materials Data on BaV2(PO5)2 by Materials Project

description: BaV2(PO5)2 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 2.75–3.34 Å. There are two inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with four PO4 tetrahedra and a cornercorner with one VO5 trigonal bipyramid. There are a spread of V–O bond distances ranging from 1.66–2.28 Å. In the second V4+ site, V4+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share a cornercorner with one VO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of V–O bond distances ranging from 1.65–2.02 Å. 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 VO6 octahedra and corners with two equivalent VO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 44–47°. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent VO6 octahedra and corners with two equivalent VO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 30–46°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one V4+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+, one V4+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one V4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two V4+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one V4+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one V4+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+, one V4+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one V4+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one V4+, and one P5+ atom.
DOI: 10.17188/1194660
title: Materials Data on SrV2(AsO5)2 by Materials Project

description: SrV2(AsO5)2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–2.96 Å. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO6 octahedra and corners with four AsO4 tetrahedra. The corner-sharing octahedral tilt angles are 30°. There are a spread of V–O bond distances ranging from 1.70–2.11 Å. In the second V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO6 octahedra and corners with four AsO4 tetrahedra. The corner-sharing octahedral tilt angles are 30°. There are a spread of V–O bond distances ranging from 1.71–2.07 Å. There are two inequivalent As4+ sites. In the first As4+ site, As4+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 40–61°. There are a spread of As–O bond distances ranging from 1.71–1.74 Å. In the second As4+ site, As4+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 47–59°. There are a spread of As–O bond distances ranging from 1.71–1.74 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, one V5+, and one As4+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one V5+ and one As4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, one V5+, and one As4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sr2+, one V5+, and one As4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, one V5+, and one As4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, one V5+, and one As4+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent V5+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sr2+, one V5+, and one As4+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent V5+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sr2+, one V5+, and one As4+ atom.
DOI: 10.17188/1194661
title: Materials Data on Sr2CrO4 by Materials Project

description: Sr2CrO4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–2.70 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 2.55–3.04 Å. In the third Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.97 Å. In the fourth 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 2.50–2.89 Å. There are two inequivalent Cr4+ sites. In the first Cr4+ site, Cr4+ is bonded to five O2- atoms to form distorted corner-sharing CrO5 trigonal pyramids. There are a spread of Cr–O bond distances ranging from 1.79–2.64 Å. In the second Cr4+ site, Cr4+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.78–1.82 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+ and one Cr4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+ and one Cr4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+ and one Cr4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and two Cr4+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Cr4+ atom. In the sixth O2- site, O2- is bonded in a distorted tetrahedral geometry to three Sr2+ and one Cr4+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one Cr4+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+ and one Cr4+ atom.
DOI: 10.17188/1194662
title: Materials Data on Al2(WO4)3 by Materials Project

description: Al2(WO4)3 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with four equivalent AlO6 octahedra. The corner-sharing octahedra tilt angles range from 12–32°. There is two shorter (1.80 Å) and two longer (1.81 Å) W–O bond length. In the second W6+ site, W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with four equivalent AlO6 octahedra. The corner-sharing octahedra tilt angles range from 9–35°. There is one shorter (1.80 Å) and three longer (1.81 Å) W–O bond length. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six WO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.88–1.93 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one Al3+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one Al3+ atom. In the third O2- site, O2- is bonded in a linear geometry to one W6+ and one Al3+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one Al3+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one Al3+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to one W6+ and one Al3+ atom.
DOI: 10.17188/1194663
title: Materials Data on KVPO5 by Materials Project

description: KVOPO4 crystallizes in the orthorhombic Pna2_1 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 2.73–3.07 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.73–3.15 Å. There are two inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of V–O bond distances ranging from 1.74–2.08 Å. In the second V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of V–O bond distances ranging from 1.74–2.06 Å. 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 four VO6 octahedra. The corner-sharing octahedra tilt angles range from 44–51°. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 45–51°. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one V4+, and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one V4+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one V4+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two K1+, one V4+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one V4+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one V4+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ and two V4+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one V4+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ and two V4+ atoms.
DOI: 10.17188/1194664
title: Materials Data on BaCr(Si2O5)2 by Materials Project

description: BaCr(Si2O5)2 crystallizes in the tetragonal P4/ncc space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.76 Å) and four longer (2.99 Å) Ba–O bond lengths. Cr2+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Cr–O bond lengths are 2.04 Å. Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.65 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ba2+ and two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one Cr2+, and one Si4+ atom.
DOI: 10.17188/1194665
title: Materials Data on Ni3(AsO4)2 by Materials Project

description: Ni3(AsO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with three NiO6 octahedra, corners with six AsO4 tetrahedra, and edges with two NiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–60°. There are a spread of Ni–O bond distances ranging from 2.00–2.16 Å. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two NiO6 octahedra, corners with four AsO4 tetrahedra, edges with three NiO6 octahedra, and an edgeedge with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–60°. There are a spread of Ni–O bond distances ranging from 2.05–2.24 Å. In the third Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with three NiO6 octahedra, corners with four AsO4 tetrahedra, edges with three NiO6 octahedra, and an edgeedge with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of Ni–O bond distances ranging from 2.02–2.22 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 corners with five NiO6 octahedra and edges with two NiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–60°. There are a spread of As–O bond distances ranging from 1.71–1.77 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with nine NiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–61°. There is three shorter (1.73 Å) and one longer (1.78 Å) As–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Ni2+ and one As5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ni2+ and one As5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ni2+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to three Ni2+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ni2+ and one As5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ni2+ and one As5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ni2+ and one As5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ni2+ and one As5+ atom.