cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1736348
title: Materials Data on Cs2KTiO2F3 by Materials Project

description: Cs2KTiO2F3 crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to two equivalent O2- and six F1- atoms. Both Cs–O bond lengths are 2.89 Å. There are a spread of Cs–F bond distances ranging from 3.06–3.49 Å. K1+ is bonded to two equivalent O2- and three F1- atoms to form distorted KO2F3 square pyramids that share corners with five equivalent TiO2F3 trigonal bipyramids. Both K–O bond lengths are 2.95 Å. There are one shorter (2.63 Å) and two longer (2.71 Å) K–F bond lengths. Ti4+ is bonded to two equivalent O2- and three F1- atoms to form TiO2F3 trigonal bipyramids that share corners with five equivalent KO2F3 square pyramids. Both Ti–O bond lengths are 1.76 Å. There are one shorter (2.00 Å) and two longer (2.07 Å) Ti–F bond lengths. O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+, one K1+, and one Ti4+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to four equivalent Cs1+, one K1+, and one Ti4+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to four equivalent Cs1+, one K1+, and one Ti4+ atom.
DOI: 10.17188/1736349
title: Materials Data on PrCdNi4 by Materials Project

description: PrNi4Cd is Hexagonal Laves-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Pr is bonded in a 12-coordinate geometry to twelve equivalent Ni and four equivalent Cd atoms. All Pr–Ni bond lengths are 2.97 Å. All Pr–Cd bond lengths are 3.10 Å. Ni is bonded to three equivalent Pr, six equivalent Ni, and three equivalent Cd atoms to form a mixture of face, edge, and corner-sharing NiPr3Cd3Ni6 cuboctahedra. There are three shorter (2.50 Å) and three longer (2.56 Å) Ni–Ni bond lengths. All Ni–Cd bond lengths are 2.97 Å. Cd is bonded in a 4-coordinate geometry to four equivalent Pr and twelve equivalent Ni atoms.
DOI: 10.17188/1736350
title: Materials Data on Nd2CdSb4 by Materials Project

description: Nd2CdSb4 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Nd3+ is bonded in a 8-coordinate geometry to eight Sb2- atoms. There are four shorter (3.25 Å) and four longer (3.35 Å) Nd–Sb bond lengths. Cd2+ is bonded to four equivalent Sb2- atoms to form corner-sharing CdSb4 tetrahedra. All Cd–Sb bond lengths are 2.89 Å. There are two inequivalent Sb2- sites. In the first Sb2- site, Sb2- is bonded to four equivalent Nd3+ and two equivalent Cd2+ atoms to form a mixture of distorted face, edge, and corner-sharing SbNd4Cd2 pentagonal pyramids. In the second Sb2- site, Sb2- is bonded in a 8-coordinate geometry to four equivalent Nd3+ and four equivalent Sb2- atoms. All Sb–Sb bond lengths are 3.10 Å.
DOI: 10.17188/1736351
title: Materials Data on LiFe(Se2O5)2 by Materials Project

description: LiFe(Se2O5)2 crystallizes in the orthorhombic Pnc2 space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share edges with two equivalent FeO6 octahedra. There are a spread of Li–O bond distances ranging from 2.15–2.23 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share edges with two equivalent LiO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.02–2.07 Å. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.68–1.89 Å. In the second Se4+ site, Se4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.71–1.86 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one Se4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe3+, and one Se4+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Se4+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Fe3+, and one Se4+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Se4+ atoms.
DOI: 10.17188/1736354
title: Materials Data on Li5Co2Ni3O10 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: 10.17188/1736355
title: Materials Data on Ca2FeIrO6 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: 10.17188/1736356
title: Materials Data on TlPb2Br5 by Materials Project

description: TlPb2Br5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Tl1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Tl–Br bond distances ranging from 3.27–3.91 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Pb–Br bond distances ranging from 3.06–3.55 Å. In the second Pb2+ site, Pb2+ is bonded to seven Br1- atoms to form distorted edge-sharing PbBr7 pentagonal bipyramids. There are a spread of Pb–Br bond distances ranging from 3.03–3.28 Å. There are five inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to two equivalent Tl1+ and two equivalent Pb2+ atoms to form distorted BrTl2Pb2 trigonal pyramids that share corners with six BrTl2Pb3 square pyramids, corners with six BrTl2Pb2 trigonal pyramids, edges with three BrTl2Pb3 square pyramids, and an edgeedge with one BrTl2Pb2 trigonal pyramid. In the second Br1- site, Br1- is bonded in a 5-coordinate geometry to two equivalent Tl1+ and three Pb2+ atoms. In the third Br1- site, Br1- is bonded to two equivalent Tl1+ and three Pb2+ atoms to form distorted BrTl2Pb3 square pyramids that share corners with eight BrTl2Pb3 square pyramids, corners with four BrTl2Pb2 trigonal pyramids, an edgeedge with one BrTl2Pb3 square pyramid, edges with four BrPb4 trigonal pyramids, and a faceface with one BrTl2Pb3 square pyramid. In the fourth Br1- site, Br1- is bonded to two equivalent Tl1+ and three Pb2+ atoms to form distorted BrTl2Pb3 square pyramids that share corners with four equivalent BrTl2Pb3 square pyramids, corners with eight BrTl2Pb2 trigonal pyramids, edges with three BrTl2Pb3 square pyramids, edges with two BrTl2Pb2 trigonal pyramids, and a faceface with one BrTl2Pb3 square pyramid. In the fifth Br1- site, Br1- is bonded to four Pb2+ atoms to form distorted BrPb4 trigonal pyramids that share corners with six BrTl2Pb3 square pyramids, corners with six BrTl2Pb2 trigonal pyramids, edges with three BrTl2Pb3 square pyramids, and an edgeedge with one BrPb4 trigonal pyramid.
DOI: 10.17188/1736357
title: Materials Data on MgGe5 by Materials Project

description: MgGe5 crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of one MgGe5 sheet oriented in the (0, 0, 1) direction. Mg is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of Mg–Ge bond distances ranging from 2.98–3.07 Å. There are five inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to two equivalent Mg atoms. In the second Ge site, Ge is bonded in a 10-coordinate geometry to two equivalent Mg atoms. In the third Ge site, Ge is bonded in a 1-coordinate geometry to one Mg atom. In the fourth Ge site, Ge is bonded in a 6-coordinate geometry to two equivalent Mg atoms. In the fifth Ge site, Ge is bonded in a 10-coordinate geometry to three equivalent Mg atoms.
DOI: 10.17188/1736358
title: Materials Data on K2O by Materials Project

description: K2O crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a linear geometry to two equivalent O2- atoms. Both K–O bond lengths are 2.56 Å. In the second K1+ site, K1+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All K–O bond lengths are 2.86 Å. O2- is bonded to six K1+ atoms to form a mixture of edge and corner-sharing OK6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1736360
title: Materials Data on TmO3 by Materials Project

description: TmO3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Tm is bonded in a 9-coordinate geometry to nine equivalent O atoms. There are three shorter (2.27 Å) and six longer (2.37 Å) Tm–O bond lengths. O is bonded in a distorted trigonal planar geometry to three equivalent Tm atoms.
DOI: 10.17188/1736361
title: Materials Data on Ba2NaMn3F11 by Materials Project

description: NaBa2Mn3F11 crystallizes in the trigonal R3c space group. The structure is three-dimensional. Na1+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of Na–F bond distances ranging from 2.49–2.66 Å. There are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Ba–F bond distances ranging from 2.70–2.80 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Ba–F bond distances ranging from 2.73–2.80 Å. Mn2+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Mn–F bond distances ranging from 2.08–2.56 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded to one Na1+ and three equivalent Mn2+ atoms to form distorted FNaMn3 trigonal pyramids that share corners with ten FBa2NaMn tetrahedra, corners with six equivalent FBa2Mn2 trigonal pyramids, and edges with three equivalent FBa2NaMn tetrahedra. In the second F1- site, F1- is bonded to one Na1+ and three equivalent Mn2+ atoms to form FNaMn3 tetrahedra that share corners with six equivalent FBa2NaMn tetrahedra, corners with four equivalent FNaMn3 trigonal pyramids, edges with three equivalent FBa2NaMn tetrahedra, and edges with three equivalent FBa2Mn2 trigonal pyramids. In the third F1- site, F1- is bonded to one Na1+, two Ba2+, and one Mn2+ atom to form distorted FBa2NaMn tetrahedra that share corners with ten FBa2NaMn tetrahedra, corners with eight FNaMn3 trigonal pyramids, edges with four FBa2NaMn tetrahedra, and an edgeedge with one FBa2Mn2 trigonal pyramid. In the fourth F1- site, F1- is bonded to one Na1+, two Ba2+, and one Mn2+ atom to form distorted FBa2NaMn tetrahedra that share corners with twelve FBa2NaMn tetrahedra, corners with six equivalent FBa2Mn2 trigonal pyramids, edges with three equivalent FBa2NaMn tetrahedra, and edges with two FNaMn3 trigonal pyramids. In the fifth F1- site, F1- is bonded to two Ba2+ and two equivalent Mn2+ atoms to form distorted FBa2Mn2 trigonal pyramids that share corners with twelve FBa2NaMn tetrahedra, corners with four FNaMn3 trigonal pyramids, edges with three FBa2NaMn tetrahedra, and edges with two equivalent FBa2Mn2 trigonal pyramids.
DOI: 10.17188/1736363
title: Materials Data on Rb2LiMn3F12 by Materials Project

description: Rb2LiMn3F12 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of Rb–F bond distances ranging from 2.97–3.34 Å. In the second Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Rb–F bond distances ranging from 2.97–3.47 Å. Li1+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Li–F bond distances ranging from 1.92–2.74 Å. There are five inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six F1- atoms to form corner-sharing MnF6 octahedra. The corner-sharing octahedra tilt angles range from 41–43°. There are a spread of Mn–F bond distances ranging from 1.86–2.16 Å. In the second Mn3+ site, Mn3+ is bonded to six F1- atoms to form corner-sharing MnF6 octahedra. The corner-sharing octahedra tilt angles range from 38–49°. There are a spread of Mn–F bond distances ranging from 1.86–2.18 Å. In the third Mn3+ site, Mn3+ is bonded to six F1- atoms to form corner-sharing MnF6 octahedra. The corner-sharing octahedra tilt angles range from 41–49°. There are a spread of Mn–F bond distances ranging from 1.85–2.16 Å. In the fourth Mn3+ site, Mn3+ is bonded to six F1- atoms to form corner-sharing MnF6 octahedra. The corner-sharing octahedra tilt angles range from 38–49°. There are a spread of Mn–F bond distances ranging from 1.85–2.12 Å. In the fifth Mn3+ site, Mn3+ is bonded to six F1- atoms to form corner-sharing MnF6 octahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Mn–F bond distances ranging from 1.86–2.12 Å. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to one Rb1+, one Li1+, and one Mn3+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to two Rb1+ and two Mn3+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Li1+, and one Mn3+ atom. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to two Rb1+ and two Mn3+ atoms. In the fifth F1- site, F1- is bonded in a 2-coordinate geometry to two Rb1+ and two Mn3+ atoms. In the sixth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one Li1+, and one Mn3+ atom. In the seventh F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Rb1+ and two Mn3+ atoms. In the eighth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Li1+, and two Mn3+ atoms. In the ninth F1- site, F1- is bonded in a distorted single-bond geometry to two Rb1+, one Li1+, and one Mn3+ atom. In the tenth F1- site, F1- is bonded in a 1-coordinate geometry to two Rb1+, one Li1+, and one Mn3+ atom. In the eleventh F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Rb1+ and two Mn3+ atoms. In the twelfth F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Li1+, and one Mn3+ atom.
DOI: 10.17188/1736364
title: Materials Data on TbAl3(BO3)4 by Materials Project

description: TbAl3(BO3)4 is Calcite-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Tb3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Tb–O bond distances ranging from 2.34–2.37 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form edge-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–1.96 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form edge-sharing AlO6 octahedra. There is two shorter (1.87 Å) and four longer (1.94 Å) Al–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 are a spread of B–O bond distances ranging from 1.37–1.39 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.39 Å) B–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Tb3+, one Al3+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one B3+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Tb3+, one Al3+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Al3+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Tb3+, one Al3+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one B3+ atom.
DOI: 10.17188/1736365
title: Materials Data on TlReO2 by Materials Project

description: ReTlO2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Re3+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent O2- atoms. All Re–O bond lengths are 2.03 Å. Tl1+ is bonded to six equivalent O2- atoms to form edge-sharing TlO6 octahedra. There are four shorter (2.71 Å) and two longer (3.17 Å) Tl–O bond lengths. O2- is bonded in a 5-coordinate geometry to two equivalent Re3+ and three equivalent Tl1+ atoms.
DOI: 10.17188/1736366
title: Materials Data on Ho6Ti4Al43 by Materials Project

description: Al43Ti4Ho6 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Ho is bonded in a 6-coordinate geometry to one Ho, one Ti, and fifteen Al atoms. The Ho–Ho bond length is 3.49 Å. The Ho–Ti bond length is 3.50 Å. There are a spread of Ho–Al bond distances ranging from 3.08–3.47 Å. There are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a cuboctahedral geometry to twelve Al atoms. There are six shorter (2.70 Å) and six longer (2.87 Å) Ti–Al bond lengths. In the second Ti site, Ti is bonded in a 10-coordinate geometry to two equivalent Ho and ten Al atoms. There are a spread of Ti–Al bond distances ranging from 2.61–2.72 Å. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to one Ho, two Ti, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.75–3.03 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent Ho, one Ti, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.75–3.01 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to four equivalent Ho and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.78–3.11 Å. In the fourth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Ho, one Ti, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.74–3.04 Å. In the fifth Al site, Al is bonded in a 10-coordinate geometry to two equivalent Ho, one Ti, and seven Al atoms. There are two shorter (2.83 Å) and one longer (2.86 Å) Al–Al bond lengths. In the sixth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Ti and ten Al atoms. Both Al–Al bond lengths are 2.81 Å. In the seventh Al site, Al is bonded to three equivalent Ho and nine Al atoms to form a mixture of corner and face-sharing AlHo3Al9 cuboctahedra.
DOI: 10.17188/1736367
title: Materials Data on Pr23Cd4Ni7 by Materials Project

description: Pr23Ni7Cd4 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are nine inequivalent Pr sites. In the first Pr site, Pr is bonded in a distorted bent 150 degrees geometry to two equivalent Ni and two Cd atoms. Both Pr–Ni bond lengths are 2.86 Å. There are one shorter (3.60 Å) and one longer (3.64 Å) Pr–Cd bond lengths. In the second Pr site, Pr is bonded in a distorted T-shaped geometry to three Ni atoms. There are two shorter (2.93 Å) and one longer (2.99 Å) Pr–Ni bond lengths. In the third Pr site, Pr is bonded in a distorted bent 150 degrees geometry to two Ni and two equivalent Cd atoms. There are one shorter (2.86 Å) and one longer (2.87 Å) Pr–Ni bond lengths. Both Pr–Cd bond lengths are 3.61 Å. In the fourth Pr site, Pr is bonded in a 3-coordinate geometry to three Ni and three Cd atoms. There are two shorter (2.87 Å) and one longer (2.88 Å) Pr–Ni bond lengths. There are two shorter (3.52 Å) and one longer (3.56 Å) Pr–Cd bond lengths. In the fifth Pr site, Pr is bonded in a 1-coordinate geometry to two equivalent Ni and one Cd atom. Both Pr–Ni bond lengths are 3.61 Å. The Pr–Cd bond length is 3.37 Å. In the sixth Pr site, Pr is bonded in a 3-coordinate geometry to three equivalent Ni atoms. All Pr–Ni bond lengths are 2.89 Å. In the seventh Pr site, Pr is bonded in a 2-coordinate geometry to four Ni and one Cd atom. There are two shorter (2.80 Å) and two longer (3.60 Å) Pr–Ni bond lengths. The Pr–Cd bond length is 3.38 Å. In the eighth Pr site, Pr is bonded in a 4-coordinate geometry to two Ni and two equivalent Cd atoms. There are one shorter (3.43 Å) and one longer (3.60 Å) Pr–Ni bond lengths. Both Pr–Cd bond lengths are 3.38 Å. In the ninth Pr site, Pr is bonded in a 3-coordinate geometry to three equivalent Ni and three equivalent Cd atoms. All Pr–Ni bond lengths are 2.86 Å. All Pr–Cd bond lengths are 3.55 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a 6-coordinate geometry to nine Pr atoms. In the second Ni site, Ni is bonded in a 6-coordinate geometry to eight Pr atoms. In the third Ni site, Ni is bonded in a 6-coordinate geometry to nine Pr atoms. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded to nine Pr and three equivalent Cd atoms to form face-sharing CdPr9Cd3 cuboctahedra. All Cd–Cd bond lengths are 3.15 Å. In the second Cd site, Cd is bonded to nine Pr and three Cd atoms to form a mixture of distorted face and corner-sharing CdPr9Cd3 cuboctahedra. Both Cd–Cd bond lengths are 3.17 Å.
DOI: 10.17188/1736368
title: Materials Data on La5(MoO4)4 by Materials Project

description: La5Mo4O16 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.65 Å. In the second La3+ site, La3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.42–2.54 Å. In the third La3+ site, La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.65 Å. There are three inequivalent Mo+4.25+ sites. In the first Mo+4.25+ site, Mo+4.25+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MoO6 octahedra. The corner-sharing octahedral tilt angles are 34°. There are a spread of Mo–O bond distances ranging from 1.97–2.20 Å. In the second Mo+4.25+ site, Mo+4.25+ is bonded to six O2- atoms to form corner-sharing MoO6 octahedra. The corner-sharing octahedra tilt angles range from 28–37°. There are a spread of Mo–O bond distances ranging from 1.91–2.08 Å. In the third Mo+4.25+ site, Mo+4.25+ is bonded to six O2- atoms to form corner-sharing MoO6 octahedra. The corner-sharing octahedra tilt angles range from 28–37°. There are a spread of Mo–O bond distances ranging from 2.13–2.18 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to two La3+ and two Mo+4.25+ atoms to form distorted corner-sharing OLa2Mo2 tetrahedra. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one La3+ and two equivalent Mo+4.25+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two La3+ and one Mo+4.25+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Mo+4.25+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Mo+4.25+ atom. In the sixth O2- site, O2- is bonded to three La3+ and one Mo+4.25+ atom to form corner-sharing OLa3Mo tetrahedra. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent La3+ and two Mo+4.25+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one La3+ and two Mo+4.25+ atoms.