cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1696053
title: Materials Data on KNa2AlH6 by Materials Project

description: KNa2AlH6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to ten H1- atoms. There are a spread of K–H bond distances ranging from 2.59–3.03 Å. There are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight H1- atoms. There are a spread of Na–H bond distances ranging from 2.38–2.71 Å. In the second Na1+ site, Na1+ is bonded to six H1- atoms to form NaH6 octahedra that share corners with six equivalent AlH6 octahedra. The corner-sharing octahedra tilt angles range from 14–27°. There are a spread of Na–H bond distances ranging from 2.15–2.42 Å. Al3+ is bonded to six H1- atoms to form AlH6 octahedra that share corners with six equivalent NaH6 octahedra. The corner-sharing octahedra tilt angles range from 14–27°. There are a spread of Al–H bond distances ranging from 1.74–1.81 Å. There are six inequivalent H1- sites. In the first H1- site, H1- is bonded in a 4-coordinate geometry to four equivalent K1+, one Na1+, and one Al3+ atom. In the second H1- site, H1- is bonded to three Na1+ and one Al3+ atom to form distorted corner-sharing HNa3Al tetrahedra. In the third H1- site, H1- is bonded in a 5-coordinate geometry to one K1+, three Na1+, and one Al3+ atom. In the fourth H1- site, H1- is bonded in a 5-coordinate geometry to two equivalent K1+, two Na1+, and one Al3+ atom. In the fifth H1- site, H1- is bonded in a 3-coordinate geometry to one K1+, three Na1+, and one Al3+ atom. In the sixth H1- site, H1- is bonded in a 5-coordinate geometry to two equivalent K1+, two Na1+, and one Al3+ atom.
DOI: 10.17188/1696054
title: Materials Data on PuPt3 by Materials Project

description: PuPt3 is Uranium Silicide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Pu6+ is bonded to twelve equivalent Pt2- atoms to form a mixture of corner and face-sharing PuPt12 cuboctahedra. There are six shorter (2.94 Å) and six longer (2.98 Å) Pu–Pt bond lengths. Pt2- is bonded in a distorted see-saw-like geometry to four equivalent Pu6+ atoms.
DOI: 10.17188/1696055
title: Materials Data on Ge12As11I4 by Materials Project

description: Ge12As11(I)4 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional and consists of eight hydriodic acid molecules and one Ge12As11 framework. In the Ge12As11 framework, Ge+3.08+ is bonded in a trigonal non-coplanar geometry to three As3- atoms. There are one shorter (2.57 Å) and two longer (2.61 Å) Ge–As bond lengths. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded to three equivalent Ge+3.08+ and one As3- atom to form corner-sharing AsGe3As tetrahedra. The As–As bond length is 2.49 Å. In the second As3- site, As3- is bonded to four equivalent Ge+3.08+ atoms to form corner-sharing AsGe4 tetrahedra.
DOI: 10.17188/1696056
title: Materials Data on Nd3GdZr4O14 by Materials Project

description: GdNd3Zr4O14 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Gd3+ is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. All Gd–O bond lengths are 2.30 Å. Nd3+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are four shorter (2.34 Å) and two longer (2.35 Å) Nd–O bond lengths. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are six shorter (2.26 Å) and two longer (2.33 Å) Zr–O bond lengths. In the second Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.26–2.29 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Zr4+ atoms to form OZr4 tetrahedra that share corners with sixteen OZr4 tetrahedra and edges with six ONdGdZr2 tetrahedra. In the second O2- site, O2- is bonded to one Gd3+, one Nd3+, and two equivalent Zr4+ atoms to form a mixture of edge and corner-sharing ONdGdZr2 tetrahedra. In the third O2- site, O2- is bonded to two equivalent Nd3+ and two Zr4+ atoms to form a mixture of edge and corner-sharing ONd2Zr2 tetrahedra.
DOI: 10.17188/1696057
title: Materials Data on Fe6O7F5 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: 10.17188/1696058
title: Materials Data on NbVO4 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: 10.17188/1696059
title: Materials Data on Ge by Materials Project

description: Ge is Clathrate-like structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are three inequivalent Ge sites. In the first Ge site, Ge is bonded to four equivalent Ge atoms to form corner-sharing GeGe4 tetrahedra. All Ge–Ge bond lengths are 2.47 Å. In the second Ge site, Ge is bonded to four Ge atoms to form corner-sharing GeGe4 tetrahedra. All Ge–Ge bond lengths are 2.49 Å. In the third Ge site, Ge is bonded to four Ge atoms to form corner-sharing GeGe4 tetrahedra. There are two shorter (2.49 Å) and one longer (2.52 Å) Ge–Ge bond lengths.
DOI: 10.17188/1696061
title: Materials Data on LiVF5 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: 10.17188/1696062
title: Materials Data on Dy3ReB7 by Materials Project

description: Dy3ReB7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in a 11-coordinate geometry to eleven B+2.14- atoms. There are a spread of Dy–B bond distances ranging from 2.65–2.75 Å. In the second Dy3+ site, Dy3+ is bonded in a 11-coordinate geometry to eleven B+2.14- atoms. There are a spread of Dy–B bond distances ranging from 2.65–3.40 Å. Re6+ is bonded in a 10-coordinate geometry to ten B+2.14- atoms. There are a spread of Re–B bond distances ranging from 2.33–2.36 Å. There are four inequivalent B+2.14- sites. In the first B+2.14- site, B+2.14- is bonded in a 9-coordinate geometry to six Dy3+ and three B+2.14- atoms. There is one shorter (1.86 Å) and two longer (2.01 Å) B–B bond length. In the second B+2.14- site, B+2.14- is bonded in a 9-coordinate geometry to four Dy3+, two equivalent Re6+, and three B+2.14- atoms. There is one shorter (1.84 Å) and one longer (1.86 Å) B–B bond length. In the third B+2.14- site, B+2.14- is bonded in a 9-coordinate geometry to four equivalent Dy3+, two equivalent Re6+, and three B+2.14- atoms. There is one shorter (1.76 Å) and one longer (1.90 Å) B–B bond length. In the fourth B+2.14- site, B+2.14- is bonded in a 9-coordinate geometry to five Dy3+, two equivalent Re6+, and two equivalent B+2.14- atoms.
DOI: 10.17188/1696063
title: Materials Data on Sm2MgCu2 by Materials Project

description: Sm2Cu2Mg crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Mg is bonded to eight equivalent Sm and four equivalent Cu atoms to form a mixture of distorted corner and face-sharing MgSm8Cu4 cuboctahedra. All Mg–Sm bond lengths are 3.42 Å. All Mg–Cu bond lengths are 3.13 Å. Sm is bonded in a 6-coordinate geometry to four equivalent Mg and six equivalent Cu atoms. There are two shorter (2.92 Å) and four longer (3.00 Å) Sm–Cu bond lengths. Cu is bonded in a 9-coordinate geometry to two equivalent Mg, six equivalent Sm, and one Cu atom. The Cu–Cu bond length is 2.59 Å.
DOI: 10.17188/1696064
title: Materials Data on Li2Mn2C2O7 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: 10.17188/1696065
title: Materials Data on KDyH2S2O9 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: 10.17188/1696066
title: Materials Data on ThMn3Al2 by Materials Project

description: ThMn3Al2 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Th is bonded in a 6-coordinate geometry to ten Mn and eight equivalent Al atoms. There are a spread of Th–Mn bond distances ranging from 3.02–3.44 Å. All Th–Al bond lengths are 3.32 Å. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a 12-coordinate geometry to three equivalent Th, three Mn, and four equivalent Al atoms. There are two shorter (2.49 Å) and one longer (2.67 Å) Mn–Mn bond lengths. All Mn–Al bond lengths are 2.64 Å. In the second Mn site, Mn is bonded in a 12-coordinate geometry to four equivalent Th, four equivalent Mn, and four equivalent Al atoms. All Mn–Al bond lengths are 2.57 Å. Al is bonded to four equivalent Th, six Mn, and two equivalent Al atoms to form a mixture of face, edge, and corner-sharing AlTh4Mn6Al2 cuboctahedra. Both Al–Al bond lengths are 2.73 Å.
DOI: 10.17188/1696067
title: Materials Data on Pr3MgNi14 by Materials Project

description: Pr3MgNi14 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Mg is bonded in a 12-coordinate geometry to four Pr and twelve Ni atoms. There are three shorter (3.14 Å) and one longer (3.32 Å) Mg–Pr bond lengths. There are a spread of Mg–Ni bond distances ranging from 2.84–3.06 Å. There are three inequivalent Pr sites. In the first Pr site, Pr is bonded in a 6-coordinate geometry to eighteen Ni atoms. There are a spread of Pr–Ni bond distances ranging from 2.89–3.27 Å. In the second Pr site, Pr is bonded in a 6-coordinate geometry to one Mg and eighteen Ni atoms. There are a spread of Pr–Ni bond distances ranging from 2.89–3.20 Å. In the third Pr site, Pr is bonded in a 12-coordinate geometry to three equivalent Mg and twelve Ni atoms. There are six shorter (2.90 Å) and six longer (2.95 Å) Pr–Ni bond lengths. There are eight inequivalent Ni sites. In the first Ni site, Ni is bonded to one Mg, four Pr, and seven Ni atoms to form a mixture of distorted edge, face, and corner-sharing NiPr4MgNi7 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.44–2.52 Å. In the second Ni site, Ni is bonded to two equivalent Mg, three Pr, and seven Ni atoms to form a mixture of edge, face, and corner-sharing NiPr3Mg2Ni7 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.45–2.51 Å. In the third Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Pr and six Ni atoms. All Ni–Ni bond lengths are 2.46 Å. In the fourth Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Pr and six Ni atoms. All Ni–Ni bond lengths are 2.43 Å. In the fifth Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Pr and six Ni atoms. All Ni–Ni bond lengths are 2.45 Å. In the sixth Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Pr and six Ni atoms. All Ni–Ni bond lengths are 2.46 Å. In the seventh Ni site, Ni is bonded to three equivalent Mg, three equivalent Pr, and six Ni atoms to form NiPr3Mg3Ni6 cuboctahedra that share corners with twelve NiPr4MgNi7 cuboctahedra, edges with six equivalent NiPr3Mg3Ni6 cuboctahedra, and faces with eighteen NiPr4MgNi7 cuboctahedra. In the eighth Ni site, Ni is bonded to four Pr and eight Ni atoms to form a mixture of edge, face, and corner-sharing NiPr4Ni8 cuboctahedra. There are two shorter (2.50 Å) and two longer (2.51 Å) Ni–Ni bond lengths.
DOI: 10.17188/1696068
title: Materials Data on NdZr3Mn8 by Materials Project

description: NdZr3Mn8 is Hexagonal Laves-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Nd is bonded in a 2-coordinate geometry to four Zr and twelve Mn atoms. There are a spread of Nd–Zr bond distances ranging from 3.07–3.18 Å. There are a spread of Nd–Mn bond distances ranging from 2.91–3.06 Å. There are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a 4-coordinate geometry to three equivalent Nd, one Zr, and twelve Mn atoms. The Zr–Zr bond length is 3.07 Å. There are a spread of Zr–Mn bond distances ranging from 2.90–3.13 Å. In the second Zr site, Zr is bonded in a 12-coordinate geometry to four Zr and twelve Mn atoms. There are two shorter (3.05 Å) and one longer (3.11 Å) Zr–Zr bond lengths. There are a spread of Zr–Mn bond distances ranging from 2.87–3.02 Å. In the third Zr site, Zr is bonded in a 12-coordinate geometry to one Nd, three equivalent Zr, and twelve Mn atoms. There are a spread of Zr–Mn bond distances ranging from 2.87–3.01 Å. There are six inequivalent Mn sites. In the first Mn site, Mn is bonded to three equivalent Nd, three equivalent Zr, and six Mn atoms to form MnNd3Zr3Mn6 cuboctahedra that share corners with twelve MnNd2Zr4Mn6 cuboctahedra, edges with six equivalent MnNd3Zr3Mn6 cuboctahedra, and faces with twenty MnZr6Mn6 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.59–2.69 Å. In the second Mn site, Mn is bonded to six Zr and six Mn atoms to form MnZr6Mn6 cuboctahedra that share corners with twelve MnNd2Zr4Mn6 cuboctahedra, edges with six equivalent MnZr6Mn6 cuboctahedra, and faces with twenty MnNd3Zr3Mn6 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.46–2.55 Å. In the third Mn site, Mn is bonded to two equivalent Nd, four Zr, and six Mn atoms to form MnNd2Zr4Mn6 cuboctahedra that share corners with eighteen MnNd3Zr3Mn6 cuboctahedra, edges with six MnNd2Zr4Mn6 cuboctahedra, and faces with eighteen MnNd3Zr3Mn6 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.39–2.57 Å. In the fourth Mn site, Mn is bonded to two equivalent Nd, four Zr, and six Mn atoms to form MnNd2Zr4Mn6 cuboctahedra that share corners with eighteen MnNd3Zr3Mn6 cuboctahedra, edges with six MnNd2Zr4Mn6 cuboctahedra, and faces with eighteen MnNd3Zr3Mn6 cuboctahedra. In the fifth Mn site, Mn is bonded to one Nd, five Zr, and six Mn atoms to form MnNdZr5Mn6 cuboctahedra that share corners with eighteen MnNd3Zr3Mn6 cuboctahedra, edges with six MnNd2Zr4Mn6 cuboctahedra, and faces with eighteen MnNd3Zr3Mn6 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.43–2.55 Å. In the sixth Mn site, Mn is bonded to one Nd, five Zr, and six Mn atoms to form MnNdZr5Mn6 cuboctahedra that share corners with eighteen MnNd3Zr3Mn6 cuboctahedra, edges with six MnNd2Zr4Mn6 cuboctahedra, and faces with eighteen MnNd3Zr3Mn6 cuboctahedra.
DOI: 10.17188/1696069
title: Materials Data on Sm6Fe13Bi by Materials Project

description: Sm6Fe13Bi crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 5-coordinate geometry to twelve Fe and one Bi atom. There are a spread of Sm–Fe bond distances ranging from 2.99–3.25 Å. The Sm–Bi bond length is 3.43 Å. In the second Sm site, Sm is bonded in a 6-coordinate geometry to four Fe and two equivalent Bi atoms. There are a spread of Sm–Fe bond distances ranging from 2.92–3.31 Å. Both Sm–Bi bond lengths are 3.39 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to three Sm and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.47–2.77 Å. In the second Fe site, Fe is bonded to five Sm and seven Fe atoms to form a mixture of distorted corner and face-sharing FeSm5Fe7 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.56–2.65 Å. In the third Fe site, Fe is bonded to twelve Fe atoms to form FeFe12 cuboctahedra that share corners with eight FeSm2Fe10 cuboctahedra and faces with twelve FeSm5Fe7 cuboctahedra. All Fe–Fe bond lengths are 2.40 Å. In the fourth Fe site, Fe is bonded to two equivalent Sm and ten Fe atoms to form a mixture of corner and face-sharing FeSm2Fe10 cuboctahedra. There are two shorter (2.52 Å) and one longer (2.54 Å) Fe–Fe bond lengths. Bi is bonded in a distorted q6 geometry to ten Sm atoms.
DOI: 10.17188/1696070
title: Materials Data on ThSe3 by Materials Project

description: ThSe3 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one ThSe3 sheet oriented in the (0, 0, 1) direction. Th4+ is bonded in a 8-coordinate geometry to eight Se+1.33- atoms. There are a spread of Th–Se bond distances ranging from 2.98–3.06 Å. There are three inequivalent Se+1.33- sites. In the first Se+1.33- site, Se+1.33- is bonded to four equivalent Th4+ atoms to form a mixture of distorted corner and edge-sharing SeTh4 trigonal pyramids. In the second Se+1.33- site, Se+1.33- is bonded in a 2-coordinate geometry to two equivalent Th4+ and one Se+1.33- atom. The Se–Se bond length is 2.39 Å. In the third Se+1.33- site, Se+1.33- is bonded in a 2-coordinate geometry to two equivalent Th4+ and one Se+1.33- atom.
DOI: 10.17188/1696071
title: Materials Data on K2PtS6 by Materials Project

description: K2PtS6 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six S+0.67- atoms. There are a spread of K–S bond distances ranging from 3.22–3.44 Å. Pt2+ is bonded in a distorted hexagonal planar geometry to six S+0.67- atoms. All Pt–S bond lengths are 2.39 Å. There are two inequivalent S+0.67- sites. In the first S+0.67- site, S+0.67- is bonded in a 3-coordinate geometry to two equivalent K1+ and one Pt2+ atom. In the second S+0.67- site, S+0.67- is bonded in a 4-coordinate geometry to two equivalent K1+, one Pt2+, and one S+0.67- atom. The S–S bond length is 2.11 Å.
DOI: 10.17188/1696072
title: Materials Data on Ba3Yb by Materials Project

description: Ba3Yb is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ba is bonded to eight equivalent Ba and four equivalent Yb atoms to form BaBa8Yb4 cuboctahedra that share corners with twelve equivalent BaBa8Yb4 cuboctahedra, edges with eight equivalent YbBa12 cuboctahedra, edges with sixteen equivalent BaBa8Yb4 cuboctahedra, faces with four equivalent YbBa12 cuboctahedra, and faces with fourteen equivalent BaBa8Yb4 cuboctahedra. All Ba–Ba bond lengths are 4.38 Å. All Ba–Yb bond lengths are 4.38 Å. Yb is bonded to twelve equivalent Ba atoms to form YbBa12 cuboctahedra that share corners with twelve equivalent YbBa12 cuboctahedra, edges with twenty-four equivalent BaBa8Yb4 cuboctahedra, faces with six equivalent YbBa12 cuboctahedra, and faces with twelve equivalent BaBa8Yb4 cuboctahedra.
DOI: 10.17188/1696073
title: Materials Data on Er(Mo3S4)2 by Materials Project

description: ErMo6S8 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Er3+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are two shorter (2.69 Å) and six longer (2.99 Å) Er–S bond lengths. Mo+2.17+ is bonded to five S2- atoms to form a mixture of corner and edge-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.42–2.58 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to one Er3+ and three equivalent Mo+2.17+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to one Er3+ and four equivalent Mo+2.17+ atoms.
DOI: 10.17188/1696074
title: Materials Data on LiNi4(PO4)3 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: 10.17188/1696075
title: Materials Data on RbMo3(PO7)2 by Materials Project

description: RbMo3(PO7)2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 2.85–3.51 Å. There are three inequivalent Mo+5.67+ sites. In the first Mo+5.67+ site, Mo+5.67+ is bonded to six O2- atoms to form distorted MoO6 octahedra that share corners with three PO4 tetrahedra and a cornercorner with one MoO5 trigonal bipyramid. There are a spread of Mo–O bond distances ranging from 1.71–2.34 Å. In the second Mo+5.67+ site, Mo+5.67+ is bonded to five O2- atoms to form MoO5 trigonal bipyramids that share a cornercorner with one MoO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 21°. There are a spread of Mo–O bond distances ranging from 1.73–2.05 Å. In the third Mo+5.67+ site, Mo+5.67+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.71–2.37 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 MoO6 octahedra and a cornercorner with one MoO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 34°. There is one shorter (1.54 Å) and three longer (1.55 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MoO6 octahedra and a cornercorner with one MoO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 47°. There is one shorter (1.54 Å) and three longer (1.55 Å) P–O bond length. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Mo+5.67+ and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Mo+5.67+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo+5.67+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Mo+5.67+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Mo+5.67+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one Mo+5.67+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Mo+5.67+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Rb1+ and two Mo+5.67+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+ and one Mo+5.67+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+ and one Mo+5.67+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Mo+5.67+, and one P5+ atom.
DOI: 10.17188/1696076
title: Materials Data on Li3TiMn4O8 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