cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1277374
title: Materials Data on BaBPO5 by Materials Project

description: BaBPO5 crystallizes in the trigonal P3_221 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 2.73–2.96 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 PO4 tetrahedra. There is two shorter (1.45 Å) and two longer (1.53 Å) B–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent BO4 tetrahedra. There is two shorter (1.51 Å) and two longer (1.60 Å) P–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+ and two equivalent B3+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+, one B3+, and one P5+ atom.
DOI: 10.17188/1277375
title: Materials Data on KP(HO2)2 by Materials Project

description: KH2PO4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.75–2.91 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.51–1.65 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one P5+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one P5+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one P5+ atom.
DOI: 10.17188/1277376
title: Materials Data on PH6NO4 by Materials Project

description: NH4H2PO4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is one-dimensional and consists of four ammonium molecules and two H2PO4 ribbons oriented in the (1, 0, 0) direction. In each H2PO4 ribbon, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.51–1.64 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.69 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one P5+ and one H1+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one P5+ and one H1+ atom.
DOI: 10.17188/1277377
title: Materials Data on LaCr2Si2C by Materials Project

description: LaCr2Si2C crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. La3+ is bonded in a distorted linear geometry to eight equivalent Si4- and two equivalent C4- atoms. All La–Si bond lengths are 3.12 Å. Both La–C bond lengths are 2.73 Å. Cr+4.50+ is bonded in a distorted linear geometry to four equivalent Si4- and two equivalent C4- atoms. All Cr–Si bond lengths are 2.47 Å. Both Cr–C bond lengths are 2.01 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent La3+, four equivalent Cr+4.50+, and one Si4- atom. The Si–Si bond length is 2.59 Å. C4- is bonded to two equivalent La3+ and four equivalent Cr+4.50+ atoms to form corner-sharing CLa2Cr4 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1277378
title: Materials Data on H6SN2 by Materials Project

description: NH3NH2H2(NH2)2SHS1 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four ammonia molecules, four ammonia molecules, four hydrazine;sulfane molecules, four hydrogen molecules, and four hydrogen sulfide molecules.
DOI: 10.17188/1277379
title: Materials Data on U2Al20Fe by Materials Project

description: U2FeAl20 crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. U is bonded in a 7-coordinate geometry to fifteen Al atoms. There are a spread of U–Al bond distances ranging from 2.89–3.38 Å. Fe is bonded in a distorted q6 geometry to ten Al atoms. There are a spread of Fe–Al bond distances ranging from 2.45–2.52 Å. There are eight inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to two equivalent Fe and eight Al atoms. There are four shorter (2.62 Å) and four longer (2.65 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 6-coordinate geometry to two equivalent U and six Al atoms. There are a spread of Al–Al bond distances ranging from 2.76–3.09 Å. In the third Al site, Al is bonded in a 1-coordinate geometry to two equivalent U and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.62–3.19 Å. In the fourth Al site, Al is bonded in a 1-coordinate geometry to one U, one Fe, and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.70–2.87 Å. In the fifth Al site, Al is bonded in a 10-coordinate geometry to two equivalent U and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.73–3.12 Å. In the sixth Al site, Al is bonded in a 1-coordinate geometry to one U, one Fe, and seven Al atoms. In the seventh Al site, Al is bonded in a linear geometry to two equivalent U and eight Al atoms. In the eighth Al site, Al is bonded in a 8-coordinate geometry to two equivalent U and six Al atoms. Both Al–Al bond lengths are 2.70 Å.
DOI: 10.17188/1277380
title: Materials Data on Li by Materials Project

description: Li is beta Sn-like structured and crystallizes in the cubic P4_132 space group. The structure is three-dimensional. Li is bonded in a 6-coordinate geometry to six equivalent Li atoms. All Li–Li bond lengths are 2.73 Å.
DOI: 10.17188/1277381
title: Materials Data on K by Materials Project

description: K is Hg_xSn-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. K is bonded to eight equivalent K atoms to form a mixture of edge and corner-sharing KK8 hexagonal bipyramids. There are a spread of K–K bond distances ranging from 4.41–4.53 Å.
DOI: 10.17188/1277382
title: Materials Data on NiH18C4S6(N2O)4 (SG:19) 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: 10.17188/1277383
title: Materials Data on Sr6B(PO4)5 by Materials Project

description: Sr6BP5O20 crystallizes in the tetragonal I-4c2 space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first 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 2.46–3.00 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 2.44–2.95 Å. B3+ is bonded to four equivalent O2- atoms to form BO4 tetrahedra that share corners with four equivalent PO4 tetrahedra. All B–O bond lengths are 1.47 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All P–O bond lengths are 1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one BO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, one B3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Sr2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Sr2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one P5+ atom.
DOI: 10.17188/1277384
title: Materials Data on Ba2Ho2Co4O11 (SG:47) 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: 10.17188/1277385
title: Materials Data on LiAlSiH2O5 (SG:33) 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: 10.17188/1277386
title: Materials Data on NaFe3H6(SO7)2 by Materials Project

description: NaFe3H6(SO7)2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with six equivalent SO4 tetrahedra and faces with six equivalent FeO6 octahedra. There are six shorter (2.73 Å) and six longer (2.99 Å) Na–O bond lengths. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent FeO6 octahedra, corners with two equivalent SO4 tetrahedra, and faces with two equivalent NaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 46°. There are four shorter (2.02 Å) and two longer (2.08 Å) Fe–O bond lengths. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent NaO12 cuboctahedra and corners with three equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There is one shorter (1.48 Å) and three longer (1.50 Å) S–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, two equivalent Fe3+, and one H1+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Fe3+, and one S6+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S6+ atom.
DOI: 10.17188/1277387
title: Materials Data on LiAlSiH2O5 by Materials Project

description: LiAlSiH2O5 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one SiO4 tetrahedra, corners with three equivalent AlO4 tetrahedra, corners with two equivalent LiO5 trigonal bipyramids, and an edgeedge with one SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.06–2.37 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two equivalent SiO4 tetrahedra, corners with three equivalent LiO5 trigonal bipyramids, and an edgeedge with one SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.72–1.84 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent AlO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, an edgeedge with one AlO4 tetrahedra, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.61–1.70 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Al3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Al3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Li1+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Al3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Al3+ and one Si4+ atom.
DOI: 10.17188/1277388
title: Materials Data on CeBiPd by Materials Project

description: CePdBi is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ce is bonded to four equivalent Pd and six equivalent Bi atoms to form a mixture of distorted face and corner-sharing CeBi6Pd4 tetrahedra. All Ce–Pd bond lengths are 2.98 Å. All Ce–Bi bond lengths are 3.44 Å. Pd is bonded in a body-centered cubic geometry to four equivalent Ce and four equivalent Bi atoms. All Pd–Bi bond lengths are 2.98 Å. Bi is bonded in a 10-coordinate geometry to six equivalent Ce and four equivalent Pd atoms.
DOI: 10.17188/1277389
title: Materials Data on LiB3H18N5 by Materials Project

description: Li(NH3)4(BH)3NH3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four ammonia molecules, twelve boranediylradical molecules, and four Li(NH3)4 clusters. In each Li(NH3)4 cluster, Li1+ is bonded in a tetrahedral geometry to four N+2.80- atoms. There are a spread of Li–N bond distances ranging from 2.07–2.13 Å. There are four inequivalent N+2.80- sites. In the first N+2.80- site, N+2.80- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and three H+0.89+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. In the second N+2.80- site, N+2.80- is bonded to one Li1+ and three H+0.89+ atoms to form distorted corner-sharing NLiH3 tetrahedra. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. In the third N+2.80- site, N+2.80- is bonded to one Li1+ and three H+0.89+ atoms to form distorted corner-sharing NLiH3 tetrahedra. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. In the fourth N+2.80- site, N+2.80- is bonded to one Li1+ and three H+0.89+ atoms to form distorted corner-sharing NLiH3 tetrahedra. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. There are twelve inequivalent H+0.89+ sites. In the first H+0.89+ site, H+0.89+ is bonded in a single-bond geometry to one N+2.80- atom. In the second H+0.89+ site, H+0.89+ is bonded in a single-bond geometry to one N+2.80- atom. In the third H+0.89+ site, H+0.89+ is bonded in a single-bond geometry to one N+2.80- atom. In the fourth H+0.89+ site, H+0.89+ is bonded in a single-bond geometry to one N+2.80- atom. In the fifth H+0.89+ site, H+0.89+ is bonded in a single-bond geometry to one N+2.80- atom. In the sixth H+0.89+ site, H+0.89+ is bonded in a single-bond geometry to one N+2.80- atom. In the seventh H+0.89+ site, H+0.89+ is bonded in a single-bond geometry to one N+2.80- atom. In the eighth H+0.89+ site, H+0.89+ is bonded in a single-bond geometry to one N+2.80- atom. In the ninth H+0.89+ site, H+0.89+ is bonded in a single-bond geometry to one N+2.80- atom. In the tenth H+0.89+ site, H+0.89+ is bonded in a single-bond geometry to one N+2.80- atom. In the eleventh H+0.89+ site, H+0.89+ is bonded in a single-bond geometry to one N+2.80- atom. In the twelfth H+0.89+ site, H+0.89+ is bonded in a single-bond geometry to one N+2.80- atom.
DOI: 10.17188/1277390
title: Materials Data on Y2AlNi2 by Materials Project

description: Y2Ni2Al crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Y is bonded in a 10-coordinate geometry to six equivalent Ni and four equivalent Al atoms. There are two shorter (2.86 Å) and four longer (2.94 Å) Y–Ni bond lengths. There are two shorter (3.18 Å) and two longer (3.21 Å) Y–Al bond lengths. Ni is bonded in a 9-coordinate geometry to six equivalent Y, one Ni, and two equivalent Al atoms. The Ni–Ni bond length is 2.43 Å. Both Ni–Al bond lengths are 2.54 Å. Al is bonded to eight equivalent Y and four equivalent Ni atoms to form a mixture of distorted edge and face-sharing AlY8Ni4 cuboctahedra.
DOI: 10.17188/1277391
title: Materials Data on P (SG:0) 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: 10.17188/1277392
title: Materials Data on RbH5C7SO5 by Materials Project

description: RbC2HSO5C(CH)4 crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of eight methane molecules; thirty-two methane molecules; and two RbC2HSO5 sheets oriented in the (0, 0, 1) direction. In each RbC2HSO5 sheet, Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.93–3.18 Å. There are two inequivalent C+0.86+ sites. In the first C+0.86+ site, C+0.86+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.23 Å) and one longer (1.33 Å) C–O bond length. In the second C+0.86+ site, C+0.86+ is bonded in a distorted single-bond geometry to one S2- atom. The C–S bond length is 1.81 Å. H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.59 Å) H–O bond length. S2- is bonded in a distorted trigonal non-coplanar geometry to one C+0.86+ and three O2- atoms. There are a spread of S–O bond distances ranging from 1.46–1.48 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one S2- atom. In the second O2- site, O2- is bonded in a water-like geometry to one C+0.86+ and one H1+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to two equivalent Rb1+ and one C+0.86+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one H1+, and one S2- atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Rb1+ and one S2- atom.
DOI: 10.17188/1277393
title: Materials Data on Ce2In5Pd4 by Materials Project

description: Ce2Pd4In5 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 4-coordinate geometry to six Pd atoms. There are a spread of Ce–Pd bond distances ranging from 2.92–3.31 Å. In the second Ce site, Ce is bonded in a 4-coordinate geometry to four Pd and ten In atoms. There are two shorter (3.25 Å) and two longer (3.28 Å) Ce–Pd bond lengths. There are a spread of Ce–In bond distances ranging from 3.37–3.49 Å. There are four inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to three Ce and six In atoms. There are a spread of Pd–In bond distances ranging from 2.77–2.89 Å. In the second Pd site, Pd is bonded in a body-centered cubic geometry to one Ce and seven In atoms. There are a spread of Pd–In bond distances ranging from 2.80–2.90 Å. In the third Pd site, Pd is bonded in a 9-coordinate geometry to three Ce and six In atoms. There are a spread of Pd–In bond distances ranging from 2.74–2.97 Å. In the fourth Pd site, Pd is bonded in a distorted body-centered cubic geometry to three equivalent Ce and five In atoms. There are a spread of Pd–In bond distances ranging from 2.80–2.90 Å. There are five inequivalent In sites. In the first In site, In is bonded in a 6-coordinate geometry to one Ce and six Pd atoms. In the second In site, In is bonded in a 8-coordinate geometry to two equivalent Ce and six Pd atoms. In the third In site, In is bonded in a 3-coordinate geometry to three equivalent Ce and three equivalent Pd atoms. In the fourth In site, In is bonded in a 6-coordinate geometry to one Ce and six Pd atoms. In the fifth In site, In is bonded in a 3-coordinate geometry to three equivalent Ce and three equivalent Pd atoms.
DOI: 10.17188/1277394
title: Materials Data on Na4UC3O11 by Materials Project

description: Na4UC3O11 crystallizes in the trigonal P-3c1 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.54 Å. In the second Na1+ site, Na1+ is bonded to six equivalent O2- atoms to form face-sharing NaO6 octahedra. All Na–O bond lengths are 2.49 Å. In the third Na1+ site, Na1+ is bonded to six equivalent O2- atoms to form distorted face-sharing NaO6 pentagonal pyramids. All Na–O bond lengths are 2.53 Å. U6+ is bonded in a distorted hexagonal bipyramidal geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 1.86–2.44 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.27–1.32 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one U6+, and one C4+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Na1+ and one U6+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Na1+ and one U6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one U6+, and one C4+ atom. In the fifth O2- site, O2- is bonded to three Na1+ and one C4+ atom to form a mixture of distorted edge and corner-sharing ONa3C tetrahedra.
DOI: 10.17188/1277395
title: Materials Data on TiAs2 by Materials Project

description: TiAs2 is Magnesium tetraboride-like structured and crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a 8-coordinate geometry to eight As2- atoms. There are a spread of Ti–As bond distances ranging from 2.68–2.71 Å. In the second Ti4+ site, Ti4+ is bonded in a 9-coordinate geometry to nine As2- atoms. There are a spread of Ti–As bond distances ranging from 2.63–3.06 Å. There are four inequivalent As2- sites. In the first As2- site, As2- is bonded in a 6-coordinate geometry to six Ti4+ atoms. In the second As2- site, As2- is bonded in a 8-coordinate geometry to four Ti4+ and four As2- atoms. All As–As bond lengths are 2.75 Å. In the third As2- site, As2- is bonded in a 6-coordinate geometry to three Ti4+ and three As2- atoms. The As–As bond length is 2.58 Å. In the fourth As2- site, As2- is bonded in a 6-coordinate geometry to four Ti4+ and two equivalent As2- atoms.