cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1734186
title: Materials Data on CaH6PtO6 by Materials Project

description: CaPt(OH)6 crystallizes in the trigonal P-31c space group. The structure is three-dimensional. Ca2+ is bonded to six equivalent O2- atoms to form distorted CaO6 octahedra that share corners with six equivalent PtO6 octahedra. The corner-sharing octahedral tilt angles are 25°. All Ca–O bond lengths are 2.39 Å. Pt4+ is bonded to six equivalent O2- atoms to form PtO6 octahedra that share corners with six equivalent CaO6 octahedra. The corner-sharing octahedral tilt angles are 25°. All Pt–O bond lengths are 2.04 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. O2- is bonded in a distorted single-bond geometry to one Ca2+, one Pt4+, and one H1+ atom.
DOI: 10.17188/1734187
title: Materials Data on UCuSi by Materials Project

description: UCuSi crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. U3+ is bonded to six equivalent Si4- atoms to form a mixture of distorted face, edge, and corner-sharing USi6 pentagonal pyramids. All U–Si bond lengths are 3.04 Å. Cu1+ is bonded in a trigonal planar geometry to three equivalent Si4- atoms. All Cu–Si bond lengths are 2.33 Å. Si4- is bonded in a 9-coordinate geometry to six equivalent U3+ and three equivalent Cu1+ atoms.
DOI: 10.17188/1734188
title: Materials Data on K2PdO4 by Materials Project

description: K2PdO4 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.76–2.98 Å. In the second K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.73–3.23 Å. Pd is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Pd–O bond distances ranging from 1.88–1.92 Å. There are four inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to four K and one Pd atom. In the second O site, O is bonded to four K and one Pd atom to form distorted corner-sharing OK4Pd trigonal bipyramids. In the third O site, O is bonded in a 1-coordinate geometry to four K and one Pd atom. In the fourth O site, O is bonded in a 1-coordinate geometry to three K and one Pd atom.
DOI: 10.17188/1734189
title: Materials Data on BiI3O11 by Materials Project

description: BiO11I3 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one BiO11I3 sheet oriented in the (0, 1, 0) direction. Bi is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Bi–O bond distances ranging from 2.33–2.57 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Bi and one I atom. The O–I bond length is 1.86 Å. In the second O site, O is bonded in a bent 120 degrees geometry to one Bi and one I atom. The O–I bond length is 1.85 Å. In the third O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.81 Å. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Bi and one I atom. The O–I bond length is 1.86 Å. In the fifth O site, O is bonded in a 1-coordinate geometry to one Bi and one I atom. The O–I bond length is 1.85 Å. In the sixth O site, O is bonded in a 2-coordinate geometry to one Bi and one I atom. The O–I bond length is 1.84 Å. In the seventh O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.84 Å. In the eighth O site, O is bonded in a 1-coordinate geometry to one Bi and two I atoms. There are one shorter (1.85 Å) and one longer (2.67 Å) O–I bond lengths. In the ninth O site, O is bonded in a bent 120 degrees geometry to one Bi and one I atom. The O–I bond length is 1.85 Å. In the tenth O site, O is bonded in a single-bond geometry to one Bi atom. In the eleventh O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 2.78 Å. There are three inequivalent I sites. In the first I site, I is bonded in a distorted trigonal non-coplanar geometry to three O atoms. In the second I site, I is bonded in a 3-coordinate geometry to five O atoms. In the third I site, I is bonded in a 3-coordinate geometry to three O atoms.
DOI: 10.17188/1734190
title: Materials Data on NaTb(PO3)4 by Materials Project

description: NaTb(PO3)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.40–2.77 Å. Tb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.33–2.48 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There is two shorter (1.51 Å) and two longer (1.61 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There is two shorter (1.50 Å) and two longer (1.62 Å) P–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Tb3+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Tb3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Tb3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Tb3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Tb3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one Tb3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one Tb3+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Tb3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms.
DOI: 10.17188/1734192
title: Materials Data on Ta4Te16PtI8 by Materials Project

description: Ta4PtTe16I8 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Ta4PtTe16I8 sheet oriented in the (0, 1, 1) direction. there are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded in a trigonal bipyramidal geometry to four Te+0.88- and one I1- atom. There are a spread of Ta–Te bond distances ranging from 2.61–2.75 Å. The Ta–I bond length is 2.83 Å. In the second Ta5+ site, Ta5+ is bonded in a 6-coordinate geometry to four Te+0.88- and two I1- atoms. There are a spread of Ta–Te bond distances ranging from 2.72–2.91 Å. There are one shorter (2.64 Å) and one longer (2.91 Å) Ta–I bond lengths. Pt2+ is bonded in a distorted rectangular see-saw-like geometry to four Te+0.88- atoms. There are two shorter (2.60 Å) and two longer (2.63 Å) Pt–Te bond lengths. There are eight inequivalent Te+0.88- sites. In the first Te+0.88- site, Te+0.88- is bonded in a distorted bent 120 degrees geometry to two Ta5+ atoms. In the second Te+0.88- site, Te+0.88- is bonded in a distorted single-bond geometry to one Ta5+ atom. In the third Te+0.88- site, Te+0.88- is bonded in a distorted single-bond geometry to one Ta5+ atom. In the fourth Te+0.88- site, Te+0.88- is bonded in a distorted water-like geometry to one Pt2+ and one I1- atom. The Te–I bond length is 2.75 Å. In the fifth Te+0.88- site, Te+0.88- is bonded in a distorted single-bond geometry to one Ta5+ and one I1- atom. The Te–I bond length is 3.76 Å. In the sixth Te+0.88- site, Te+0.88- is bonded in a 1-coordinate geometry to one Ta5+ and one I1- atom. The Te–I bond length is 3.60 Å. In the seventh Te+0.88- site, Te+0.88- is bonded in a distorted bent 120 degrees geometry to one Ta5+ and one Pt2+ atom. In the eighth Te+0.88- site, Te+0.88- is bonded in a distorted bent 120 degrees geometry to one Ta5+ and one I1- atom. The Te–I bond length is 2.98 Å. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a single-bond geometry to one Ta5+ atom. In the second I1- site, I1- is bonded in a distorted water-like geometry to two Ta5+ atoms. In the third I1- site, I1- is bonded in a single-bond geometry to one Te+0.88- atom. In the fourth I1- site, I1- is bonded in a 3-coordinate geometry to three Te+0.88- atoms.
DOI: 10.17188/1734193
title: Materials Data on Na2Mg5(Si2O5)6 by Materials Project

description: Na2Mg5(Si2O5)6 crystallizes in the hexagonal P-62c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted trigonal planar geometry to nine O2- atoms. There are three shorter (2.48 Å) and six longer (3.03 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are six shorter (3.06 Å) and six longer (3.07 Å) Na–O bond lengths. There are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra. There are three shorter (2.08 Å) and three longer (2.14 Å) Mg–O bond lengths. In the second Mg2+ site, Mg2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.96 Å) and two longer (1.98 Å) Mg–O bond length. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one MgO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 39°. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one MgO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 39°. There are a spread of Si–O bond distances ranging from 1.60–1.65 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Na1+ and two Si4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one Si4+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Na1+ and two Si4+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two equivalent Si4+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, two Mg2+, and one Si4+ atom.
DOI: 10.17188/1734194
title: Materials Data on MgTlO3 by Materials Project

description: MgTlO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mg is bonded to six equivalent O atoms to form MgO6 octahedra that share corners with six equivalent MgO6 octahedra and faces with eight equivalent TlO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Mg–O bond lengths are 1.98 Å. Tl is bonded to twelve equivalent O atoms to form TlO12 cuboctahedra that share corners with twelve equivalent TlO12 cuboctahedra, faces with six equivalent TlO12 cuboctahedra, and faces with eight equivalent MgO6 octahedra. All Tl–O bond lengths are 2.81 Å. O is bonded in a linear geometry to two equivalent Mg and four equivalent Tl atoms.
DOI: 10.17188/1734195
title: Materials Data on KLiDy2(MoO4)4 by Materials Project

description: KLiDy2(MoO4)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.69–3.18 Å. Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.04–2.61 Å. Dy3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Dy–O bond distances ranging from 2.31–2.50 Å. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.76–1.87 Å. In the second Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.77–1.88 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Dy3+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Li1+, and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Dy3+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Dy3+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Li1+, and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Dy3+, and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Dy3+, and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Li1+, and one Mo6+ atom.
DOI: 10.17188/1734196
title: Materials Data on SrCa3V4O12 by Materials Project

description: SrCa3V4O12 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Sr2+ is bonded in a 12-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.93 Å. There are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.72 Å. In the second Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.86 Å. In the third Ca2+ site, Ca2+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.76 Å. There are two inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to six O2- atoms to form corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 18–26°. There are a spread of V–O bond distances ranging from 1.87–2.03 Å. In the second V4+ site, V4+ is bonded to six O2- atoms to form corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 16–26°. There are a spread of V–O bond distances ranging from 1.89–2.01 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one Ca2+, and two equivalent V4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, one Ca2+, and two equivalent V4+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two equivalent V4+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two equivalent V4+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, one Ca2+, and two V4+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two Ca2+, and two V4+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two Ca2+, and two V4+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two V4+ atoms.
DOI: 10.17188/1734197
title: Materials Data on LiBP2Pb4O11 by Materials Project

description: LiBPb4P2O11 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra and corners with four PO4 tetrahedra. There are two shorter (2.01 Å) and two longer (2.02 Å) Li–O bond lengths. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.40 Å. There are four inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.35–2.89 Å. In the second Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.39–2.88 Å. In the third Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.42–2.91 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.37–2.92 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 LiO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.55–1.58 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and three Pb2+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+, two Pb2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and three Pb2+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and three Pb2+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Pb2+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Li1+ and one P5+ atom.
DOI: 10.17188/1734198
title: Materials Data on Ge3Pt by Materials Project

description: PtGe3 crystallizes in the hexagonal P6_3/mmc space group. The structure is one-dimensional and consists of two PtGe3 ribbons oriented in the (0, 0, 1) direction. Pt is bonded in a 6-coordinate geometry to six equivalent Ge atoms. All Pt–Ge bond lengths are 2.63 Å. Ge is bonded in a distorted L-shaped geometry to two equivalent Pt atoms.
DOI: 10.17188/1734201
title: Materials Data on Ti3O5 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: 10.17188/1734202
title: Materials Data on Li2HgAs by Materials Project

description: Li2HgAs crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Li2HgAs ribbons oriented in the (1, 0, 0) direction. Li1+ is bonded in a linear geometry to one Hg1+ and one As3- atom. The Li–Hg bond length is 2.88 Å. The Li–As bond length is 2.41 Å. Hg1+ is bonded in a linear geometry to two equivalent Li1+ atoms. As3- is bonded in a linear geometry to two equivalent Li1+ atoms.
DOI: 10.17188/1734203
title: Materials Data on MgV2O6 by Materials Project

description: MgV2O6 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form edge-sharing MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.08–2.17 Å. V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.71–2.22 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Mg2+ and two equivalent V5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mg2+ and one V5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent V5+ atoms.
DOI: 10.17188/1734204
title: Materials Data on Y2Zn3N4 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: 10.17188/1734205
title: Materials Data on CeB4ClO8 by Materials Project

description: CeB4O8Cl crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Ce is bonded in a 2-coordinate geometry to eight O and two equivalent Cl atoms. There are a spread of Ce–O bond distances ranging from 2.10–2.80 Å. There are one shorter (2.81 Å) and one longer (2.87 Å) Ce–Cl bond lengths. There are four inequivalent B sites. In the first B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.50 Å. In the second B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.37 Å) and one longer (1.40 Å) B–O bond length. In the third B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.50 Å. In the fourth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.36–1.40 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Ce and two B atoms. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Ce and two B atoms. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Ce and one B atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Ce and two B atoms. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Ce and two B atoms. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to one Ce and one B atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Ce and two B atoms. In the eighth O site, O is bonded in a bent 120 degrees geometry to one Ce and two B atoms. Cl is bonded in a bent 120 degrees geometry to two equivalent Ce atoms.
DOI: 10.17188/1734206
title: Materials Data on Li32Mn3Cr13O48 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