cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1692675
title: Materials Data on UP2H2CO13 by Materials Project

description: (UCP2H2O8)2(UCP2H2O9)2(O2)9 crystallizes in the monoclinic P2_1/m space group. The structure is one-dimensional and consists of six trioxidane molecules; one UCP2H2O8 ribbon oriented in the (0, 1, 0) direction; and one UCP2H2O9 ribbon oriented in the (0, 1, 0) direction. In the UCP2H2O8 ribbon, U is bonded to six O atoms to form distorted UO6 octahedra that share corners with four equivalent PCO3 tetrahedra. There are a spread of U–O bond distances ranging from 1.80–2.38 Å. C is bonded in a distorted tetrahedral geometry to two equivalent P and two H atoms. Both C–P bond lengths are 1.82 Å. Both C–H bond lengths are 1.10 Å. P is bonded to one C and three O atoms to form PCO3 tetrahedra that share corners with two equivalent UO6 octahedra and a cornercorner with one PCO3 tetrahedra. The corner-sharing octahedral tilt angles are 45°. There is two shorter (1.54 Å) and one longer (1.55 Å) P–O bond length. There are two inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one C atom. In the second H site, H is bonded in a single-bond geometry to one C atom. There are five inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one U and one P atom. In the second O site, O is bonded in a single-bond geometry to one P atom. In the third O site, O is bonded in a single-bond geometry to one U atom. In the fourth O site, O is bonded in a single-bond geometry to one U atom. In the fifth O site, O is bonded in a 1-coordinate geometry to one U and one P atom. In the UCP2H2O9 ribbon, U is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of U–O bond distances ranging from 1.80–2.58 Å. C is bonded in a distorted tetrahedral geometry to two equivalent P and two H atoms. Both C–P bond lengths are 1.81 Å. Both C–H bond lengths are 1.10 Å. P is bonded to one C and three O atoms to form corner-sharing PCO3 tetrahedra. There is two shorter (1.54 Å) and one longer (1.55 Å) P–O bond length. There are two inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one C atom. In the second H site, H is bonded in a single-bond geometry to one C atom. There are six inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one U atom. In the second O site, O is bonded in a single-bond geometry to one U atom. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one U and one P atom. In the fourth O site, O is bonded in a distorted single-bond geometry to one U and one P atom. In the fifth O site, O is bonded in a single-bond geometry to one U atom. In the sixth O site, O is bonded in a single-bond geometry to one P atom.
DOI: 10.17188/1692676
title: Materials Data on ZnSi3GeH35C13BrO by Materials Project

description: Ge(Si(CH3)3)3(CH2)2ZnC2H4OBr crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two germanium molecules, four methane molecules, six trimethylsilyl radical molecules, and one ZnC2H4OBr cluster. In the ZnC2H4OBr cluster, Zn2+ is bonded in a 3-coordinate geometry to one O2- and two equivalent Br1- atoms. The Zn–O bond length is 2.37 Å. There are one shorter (2.56 Å) and one longer (2.59 Å) Zn–Br bond lengths. There are two inequivalent C+3.85- sites. In the first C+3.85- site, C+3.85- is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one O2- atom. Both C–H bond lengths are 1.10 Å. The C–O bond length is 1.45 Å. In the second C+3.85- site, C+3.85- is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one O2- atom. Both C–H bond lengths are 1.10 Å. The C–O bond length is 1.46 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+3.85- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+3.85- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+3.85- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.85- atom. O2- is bonded in a distorted trigonal planar geometry to one Zn2+ and two C+3.85- atoms. Br1- is bonded in an L-shaped geometry to two equivalent Zn2+ atoms.
DOI: 10.17188/1692677
title: Materials Data on BaTi(IO3)6 by Materials Project

description: BaTi(O3I)6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.81 Å) and three longer (3.02 Å) Ba–O bond lengths. Ti4+ is bonded in an octahedral geometry to six O2- atoms. There is three shorter (1.91 Å) and three longer (2.03 Å) Ti–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+ and two I5+ atoms. There are one shorter (1.83 Å) and one longer (2.59 Å) O–I bond lengths. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one I5+ atom. The O–I bond length is 1.85 Å. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one I5+ atom. The O–I bond length is 1.82 Å. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ti4+ and one I5+ atom. The O–I bond length is 1.87 Å. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ti4+ and one I5+ atom. The O–I bond length is 1.89 Å. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one I5+ atom. The O–I bond length is 1.82 Å. There are two inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a 3-coordinate geometry to four O2- atoms. In the second I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms.
DOI: 10.17188/1692678
title: Materials Data on PdN4Cl2O by Materials Project

description: Pd(N2)2Cl2O crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional and consists of four nitrogen molecules, two palladium molecules, and one Cl2O framework. In the Cl2O framework, O2- is bonded in a 8-coordinate geometry to four equivalent Cl1- atoms. All O–Cl bond lengths are 3.70 Å. Cl1- is bonded in a 6-coordinate geometry to two equivalent O2- and four equivalent Cl1- atoms. All Cl–Cl bond lengths are 3.91 Å.
DOI: 10.17188/1692679
title: Materials Data on BeH4SO4 by Materials Project

description: BeH4SO4 crystallizes in the tetragonal I4/mcm space group. The structure is zero-dimensional and consists of four sulfuric acid molecules and four BeH4 clusters. In each BeH4 cluster, Be2+ is bonded in a rectangular see-saw-like geometry to four equivalent H1+ atoms. All Be–H bond lengths are 1.45 Å. H1+ is bonded in a 2-coordinate geometry to one Be2+ and one H1+ atom. The H–H bond length is 0.85 Å.
DOI: 10.17188/1692680
title: Materials Data on Hf2Sb3Te by Materials Project

description: Hf2Sb3Te crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded in a 8-coordinate geometry to five Sb2- and three equivalent Te2- atoms. There are a spread of Hf–Sb bond distances ranging from 2.99–3.04 Å. There are two shorter (3.01 Å) and one longer (3.08 Å) Hf–Te bond lengths. In the second Hf4+ site, Hf4+ is bonded in a 8-coordinate geometry to six Sb2- and two equivalent Te2- atoms. There are a spread of Hf–Sb bond distances ranging from 2.99–3.04 Å. Both Hf–Te bond lengths are 3.00 Å. There are three inequivalent Sb2- sites. In the first Sb2- site, Sb2- is bonded in a 6-coordinate geometry to three Hf4+ and three equivalent Sb2- atoms. There are one shorter (2.90 Å) and two longer (3.12 Å) Sb–Sb bond lengths. In the second Sb2- site, Sb2- is bonded in a 6-coordinate geometry to three Hf4+ and three equivalent Sb2- atoms. In the third Sb2- site, Sb2- is bonded in a 5-coordinate geometry to five Hf4+ atoms. Te2- is bonded in a 5-coordinate geometry to five Hf4+ atoms.
DOI: 10.17188/1692682
title: Materials Data on Li2V3CrO8 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: 10.17188/1692683
title: Materials Data on LiIn(CN2)2 by Materials Project

description: LiIn(CN2)2 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Li1+ is bonded to six N3- atoms to form LiN6 octahedra that share edges with two equivalent LiN6 octahedra and edges with four equivalent InN6 octahedra. There are a spread of Li–N bond distances ranging from 2.25–2.56 Å. In3+ is bonded to six N3- atoms to form InN6 octahedra that share edges with two equivalent InN6 octahedra and edges with four equivalent LiN6 octahedra. There are a spread of In–N bond distances ranging from 2.24–2.28 Å. C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.22 Å) and one longer (1.25 Å) C–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to two equivalent Li1+, one In3+, and one C4+ atom to form a mixture of distorted edge and corner-sharing NLi2InC tetrahedra. In the second N3- site, N3- is bonded in a 4-coordinate geometry to one Li1+, two equivalent In3+, and one C4+ atom.
DOI: 10.17188/1692684
title: Materials Data on Li7Fe4(PO4)6 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: 10.17188/1692685
title: Materials Data on ScVO2 by Materials Project

description: ScVO2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Sc2+ is bonded to six equivalent O2- atoms to form edge-sharing ScO6 octahedra. All Sc–O bond lengths are 2.20 Å. V2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All V–O bond lengths are 2.16 Å. O2- is bonded to three equivalent Sc2+ and two equivalent V2+ atoms to form a mixture of distorted edge and corner-sharing OSc3V2 trigonal bipyramids.
DOI: 10.17188/1692686
title: Materials Data on Li2CrN2 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: 10.17188/1692687
title: Materials Data on Sc3Si3Mo2 by Materials Project

description: Sc3Mo2Si3 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Sc+2.67+ sites. In the first Sc+2.67+ site, Sc+2.67+ is bonded to five Si4- atoms to form distorted ScSi5 trigonal bipyramids that share corners with eight equivalent ScSi6 octahedra, corners with five equivalent ScSi5 trigonal bipyramids, and faces with four equivalent ScSi6 octahedra. The corner-sharing octahedra tilt angles range from 41–55°. There are a spread of Sc–Si bond distances ranging from 2.63–2.92 Å. In the second Sc+2.67+ site, Sc+2.67+ is bonded to six Si4- atoms to form distorted ScSi6 octahedra that share corners with six equivalent ScSi6 octahedra, corners with four equivalent ScSi5 trigonal bipyramids, edges with three equivalent ScSi6 octahedra, faces with two equivalent ScSi6 octahedra, and faces with two equivalent ScSi5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 34–39°. There are a spread of Sc–Si bond distances ranging from 2.70–2.76 Å. There are three inequivalent Mo2+ sites. In the first Mo2+ site, Mo2+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are a spread of Mo–Si bond distances ranging from 2.55–2.87 Å. In the second Mo2+ site, Mo2+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are a spread of Mo–Si bond distances ranging from 2.56–2.87 Å. In the third Mo2+ site, Mo2+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are a spread of Mo–Si bond distances ranging from 2.54–2.85 Å. There are four inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent Sc+2.67+ and five Mo2+ atoms. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to six Sc+2.67+ and three Mo2+ atoms. In the third Si4- site, Si4- is bonded in a 9-coordinate geometry to six Sc+2.67+ and three Mo2+ atoms. In the fourth Si4- site, Si4- is bonded in a 9-coordinate geometry to six Sc+2.67+ and three Mo2+ atoms.
DOI: 10.17188/1692688
title: Materials Data on La5Pb3C by Materials Project

description: La5Pb3C crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 7-coordinate geometry to five equivalent Pb and two equivalent C atoms. There are a spread of La–Pb bond distances ranging from 3.41–3.92 Å. Both La–C bond lengths are 2.67 Å. In the second La site, La is bonded in a 6-coordinate geometry to six equivalent Pb atoms. All La–Pb bond lengths are 3.42 Å. Pb is bonded in a 9-coordinate geometry to nine La atoms. C is bonded to six equivalent La atoms to form face-sharing CLa6 octahedra.
DOI: 10.17188/1692689
title: Materials Data on HoBiRh by Materials Project

description: HoRhBi crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Ho is bonded in a 11-coordinate geometry to five Rh and six equivalent Bi atoms. There are one shorter (3.07 Å) and four longer (3.08 Å) Ho–Rh bond lengths. There are two shorter (3.25 Å) and four longer (3.36 Å) Ho–Bi bond lengths. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 9-coordinate geometry to three equivalent Ho and six equivalent Bi atoms. All Rh–Bi bond lengths are 2.84 Å. In the second Rh site, Rh is bonded in a 9-coordinate geometry to six equivalent Ho and three equivalent Bi atoms. All Rh–Bi bond lengths are 2.86 Å. Bi is bonded in a 10-coordinate geometry to six equivalent Ho and four Rh atoms.
DOI: 10.17188/1692690
title: Materials Data on Mn6O7F5 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: 10.17188/1692691
title: Materials Data on Li2HgSb by Materials Project

description: Li2HgSb crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Li2HgSb ribbons oriented in the (0, 1, 0) direction. Li1+ is bonded in a linear geometry to one Hg1+ and one Sb3- atom. The Li–Hg bond length is 2.87 Å. The Li–Sb bond length is 2.65 Å. Hg1+ is bonded in a linear geometry to two equivalent Li1+ atoms. Sb3- is bonded in a linear geometry to two equivalent Li1+ atoms.
DOI: 10.17188/1692692
title: Materials Data on Tb2Sn5Rh3 by Materials Project

description: Tb2Rh3Sn5 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded in a 8-coordinate geometry to two equivalent Rh and six Sn atoms. Both Tb–Rh bond lengths are 3.26 Å. There are a spread of Tb–Sn bond distances ranging from 3.17–3.22 Å. In the second Tb site, Tb is bonded in a 1-coordinate geometry to five Rh and eight Sn atoms. There are a spread of Tb–Rh bond distances ranging from 2.86–3.35 Å. There are a spread of Tb–Sn bond distances ranging from 3.16–3.40 Å. There are three inequivalent Rh sites. In the first Rh site, Rh is bonded in a 9-coordinate geometry to three Tb and six Sn atoms. There are a spread of Rh–Sn bond distances ranging from 2.67–2.91 Å. In the second Rh site, Rh is bonded in a 9-coordinate geometry to four equivalent Tb and five Sn atoms. There are a spread of Rh–Sn bond distances ranging from 2.64–2.78 Å. In the third Rh site, Rh is bonded in a 7-coordinate geometry to seven Sn atoms. There are a spread of Rh–Sn bond distances ranging from 2.73–2.80 Å. There are five inequivalent Sn sites. In the first Sn site, Sn is bonded in a 4-coordinate geometry to two equivalent Tb and four Rh atoms. In the second Sn site, Sn is bonded in a 6-coordinate geometry to two equivalent Tb and four Rh atoms. In the third Sn site, Sn is bonded in a 3-coordinate geometry to four Tb, three Rh, and one Sn atom. The Sn–Sn bond length is 3.15 Å. In the fourth Sn site, Sn is bonded in a 12-coordinate geometry to four equivalent Tb and four Rh atoms. In the fifth Sn site, Sn is bonded in a 5-coordinate geometry to two equivalent Tb, three equivalent Rh, and one Sn atom.
DOI: 10.17188/1692693
title: Materials Data on Na3La5Cl18 by Materials Project

description: Na3La5Cl18 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. All Na–Cl bond lengths are 3.08 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are three shorter (2.76 Å) and three longer (3.13 Å) Na–Cl bond lengths. There are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of La–Cl bond distances ranging from 2.95–2.99 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of La–Cl bond distances ranging from 2.95–3.00 Å. In the third La3+ site, La3+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are six shorter (2.95 Å) and three longer (3.00 Å) La–Cl bond lengths. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a trigonal non-coplanar geometry to three La3+ atoms. In the second Cl1- site, Cl1- is bonded to two Na1+ and two La3+ atoms to form a mixture of distorted corner and edge-sharing ClNa2La2 tetrahedra. In the third Cl1- site, Cl1- is bonded in a trigonal non-coplanar geometry to three La3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to three Na1+ and two equivalent La3+ atoms.
DOI: 10.17188/1692694
title: Materials Data on CrPO4 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: 10.17188/1692695
title: Materials Data on Eu3(AlP2)2 by Materials Project

description: Eu3Al2P4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Eu2+ sites. In the first Eu2+ site, Eu2+ is bonded to six P3- atoms to form distorted EuP6 octahedra that share corners with seven EuP6 octahedra, corners with six equivalent AlP4 tetrahedra, edges with six equivalent EuP6 octahedra, edges with three equivalent AlP4 tetrahedra, and a faceface with one EuP6 octahedra. The corner-sharing octahedra tilt angles range from 16–61°. There are a spread of Eu–P bond distances ranging from 2.96–3.41 Å. In the second Eu2+ site, Eu2+ is bonded to six P3- atoms to form EuP6 octahedra that share corners with ten equivalent EuP6 octahedra, corners with four equivalent AlP4 tetrahedra, edges with two equivalent EuP6 octahedra, edges with four equivalent AlP4 tetrahedra, and faces with two equivalent EuP6 octahedra. The corner-sharing octahedra tilt angles range from 32–61°. There are a spread of Eu–P bond distances ranging from 2.95–3.11 Å. Al3+ is bonded to four P3- atoms to form AlP4 tetrahedra that share corners with eight EuP6 octahedra, corners with two equivalent AlP4 tetrahedra, edges with five EuP6 octahedra, and an edgeedge with one AlP4 tetrahedra. The corner-sharing octahedra tilt angles range from 21–85°. There are a spread of Al–P bond distances ranging from 2.39–2.45 Å. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded in a 7-coordinate geometry to five Eu2+ and two equivalent Al3+ atoms. In the second P3- site, P3- is bonded in a 6-coordinate geometry to four Eu2+ and two equivalent Al3+ atoms.
DOI: 10.17188/1692696
title: Materials Data on CaV5O7 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: 10.17188/1692697
title: Materials Data on Ce2Ga9CoGe2 by Materials Project

description: Ce2CoGa9Ge2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Ce is bonded in a 4-coordinate geometry to ten Ga and four Ge atoms. There are a spread of Ce–Ga bond distances ranging from 3.21–3.37 Å. There are two shorter (2.99 Å) and two longer (3.10 Å) Ce–Ge bond lengths. Co is bonded in a body-centered cubic geometry to eight equivalent Ga atoms. All Co–Ga bond lengths are 2.47 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 3-coordinate geometry to two equivalent Ce, two equivalent Co, three equivalent Ga, and two Ge atoms. There are one shorter (2.59 Å) and two longer (2.85 Å) Ga–Ga bond lengths. There are one shorter (2.69 Å) and one longer (2.90 Å) Ga–Ge bond lengths. In the second Ga site, Ga is bonded in a 6-coordinate geometry to two equivalent Ce and four Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.58–2.62 Å. In the third Ga site, Ga is bonded in a 1-coordinate geometry to four equivalent Ce, four equivalent Ga, and one Ge atom. The Ga–Ge bond length is 2.44 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Ce and five Ga atoms. In the second Ge site, Ge is bonded in a 8-coordinate geometry to four equivalent Ce and four equivalent Ga atoms.
DOI: 10.17188/1692698
title: Materials Data on Nd2Ti3(BiO6)2 by Materials Project

description: Bi2Nd2Ti3O12 is Pb (Zr_0.50 Ti_0.48) O_3-derived structured and crystallizes in the orthorhombic Aea2 space group. The structure is three-dimensional. Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.33–2.88 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 25°. There is four shorter (1.94 Å) and two longer (2.01 Å) Ti–O bond length. In the second Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.78–2.41 Å. Bi3+ is bonded in a 5-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.24–2.95 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Nd3+ and two equivalent Ti4+ atoms to form distorted edge-sharing ONd2Ti2 tetrahedra. In the second O2- site, O2- is bonded to four equivalent Bi3+ atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Ti4+ and three equivalent Bi3+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Nd3+ and two equivalent Ti4+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Nd3+ and two equivalent Ti4+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent Nd3+ and two Ti4+ atoms.