cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1679614
title: Materials Data on Li6Mn5CoO12 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: 10.17188/1679615
title: Materials Data on VCd2N3 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: 10.17188/1679616
title: Materials Data on Zn3Ga3N5 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: 10.17188/1679617
title: Materials Data on U2Si5Os3 by Materials Project

description: U2Os3Si5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. U5+ is bonded in a 8-coordinate geometry to six Os2- and ten Si+0.80- atoms. There are a spread of U–Os bond distances ranging from 3.04–3.41 Å. There are a spread of U–Si bond distances ranging from 2.96–3.32 Å. There are two inequivalent Os2- sites. In the first Os2- site, Os2- is bonded in a 6-coordinate geometry to four equivalent U5+ and six Si+0.80- atoms. There are a spread of Os–Si bond distances ranging from 2.41–2.63 Å. In the second Os2- site, Os2- is bonded in a 5-coordinate geometry to four equivalent U5+ and five Si+0.80- atoms. There are a spread of Os–Si bond distances ranging from 2.36–2.49 Å. There are four inequivalent Si+0.80- sites. In the first Si+0.80- site, Si+0.80- is bonded in a 9-coordinate geometry to four equivalent U5+, three Os2-, and two Si+0.80- atoms. There are one shorter (2.51 Å) and one longer (2.57 Å) Si–Si bond lengths. In the second Si+0.80- site, Si+0.80- is bonded in a 3-coordinate geometry to four equivalent U5+, three Os2-, and two equivalent Si+0.80- atoms. In the third Si+0.80- site, Si+0.80- is bonded in a 4-coordinate geometry to four equivalent U5+ and four equivalent Os2- atoms. In the fourth Si+0.80- site, Si+0.80- is bonded in a 3-coordinate geometry to four equivalent U5+, three Os2-, and two equivalent Si+0.80- atoms.
DOI: 10.17188/1679618
title: Materials Data on SrSb4S7O6 by Materials Project

description: SrSb4S7O6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr2+ is bonded in a 10-coordinate geometry to two S+0.86- and eight O2- atoms. There are one shorter (3.30 Å) and one longer (3.52 Å) Sr–S bond lengths. There are a spread of Sr–O bond distances ranging from 2.50–3.30 Å. There are four inequivalent Sb4+ sites. In the first Sb4+ site, Sb4+ is bonded in a distorted single-bond geometry to two S+0.86- and one O2- atom. There are one shorter (2.53 Å) and one longer (2.56 Å) Sb–S bond lengths. The Sb–O bond length is 1.92 Å. In the second Sb4+ site, Sb4+ is bonded in a distorted trigonal non-coplanar geometry to three S+0.86- atoms. There are a spread of Sb–S bond distances ranging from 2.45–2.50 Å. In the third Sb4+ site, Sb4+ is bonded to five S+0.86- atoms to form a mixture of edge and corner-sharing SbS5 square pyramids. There are a spread of Sb–S bond distances ranging from 2.46–2.94 Å. In the fourth Sb4+ site, Sb4+ is bonded to five S+0.86- atoms to form a mixture of edge and corner-sharing SbS5 square pyramids. There are a spread of Sb–S bond distances ranging from 2.49–3.00 Å. There are seven inequivalent S+0.86- sites. In the first S+0.86- site, S+0.86- is bonded in an L-shaped geometry to two Sb4+ atoms. In the second S+0.86- site, S+0.86- is bonded in a 2-coordinate geometry to one Sr2+ and two Sb4+ atoms. In the third S+0.86- site, S+0.86- is bonded in a distorted T-shaped geometry to three Sb4+ atoms. In the fourth S+0.86- site, S+0.86- is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.45 Å) and one longer (1.46 Å) S–O bond length. In the fifth S+0.86- site, S+0.86- is bonded in a 2-coordinate geometry to one Sr2+ and two Sb4+ atoms. In the sixth S+0.86- site, S+0.86- is bonded in a 3-coordinate geometry to three Sb4+ atoms. In the seventh S+0.86- site, S+0.86- is bonded in a 3-coordinate geometry to three Sb4+ atoms. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Sr2+ and one Sb4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+ and one O2- atom. The O–O bond length is 1.36 Å. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two O2- atoms. The O–O bond length is 1.36 Å. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Sr2+ and one O2- atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Sr2+ and one S+0.86- atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Sr2+ and one S+0.86- atom.
DOI: 10.17188/1679619
title: Materials Data on Li4Mn2Ni5O12 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: 10.17188/1679620
title: Materials Data on K2NdF5 by Materials Project

description: K2NdF5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of K–F bond distances ranging from 2.71–2.94 Å. Nd3+ is bonded to seven F1- atoms to form distorted edge-sharing NdF7 pentagonal bipyramids. There are a spread of Nd–F bond distances ranging from 2.29–2.38 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 5-coordinate geometry to four equivalent K1+ and one Nd3+ atom. In the second F1- site, F1- is bonded in a 5-coordinate geometry to four equivalent K1+ and one Nd3+ atom. In the third F1- site, F1- is bonded in a 5-coordinate geometry to four equivalent K1+ and one Nd3+ atom. In the fourth F1- site, F1- is bonded to two equivalent K1+ and two equivalent Nd3+ atoms to form a mixture of distorted corner and edge-sharing FK2Nd2 tetrahedra.
DOI: 10.17188/1679621
title: Materials Data on UB4Mo by Materials Project

description: UMoB4 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. U4+ is bonded in a 2-coordinate geometry to fourteen B+1.50- atoms. There are a spread of U–B bond distances ranging from 2.67–2.81 Å. Mo2+ is bonded in a 10-coordinate geometry to ten B+1.50- atoms. There are a spread of Mo–B bond distances ranging from 2.33–2.45 Å. There are four inequivalent B+1.50- sites. In the first B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent U4+, two equivalent Mo2+, and three B+1.50- atoms. There are a spread of B–B bond distances ranging from 1.75–1.88 Å. In the second B+1.50- site, B+1.50- is bonded in a 3-coordinate geometry to four equivalent U4+, two equivalent Mo2+, and three B+1.50- atoms. There is one shorter (1.74 Å) and one longer (1.75 Å) B–B bond length. In the third B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to two equivalent U4+, four equivalent Mo2+, and three B+1.50- atoms. There is one shorter (1.75 Å) and one longer (1.77 Å) B–B bond length. In the fourth B+1.50- site, B+1.50- is bonded in a 3-coordinate geometry to four equivalent U4+, two equivalent Mo2+, and three B+1.50- atoms.
DOI: 10.17188/1679622
title: Materials Data on Co(NO5)2 by Materials Project

description: Co(NO5)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one Co(NO5)2 cluster. Co is bonded in an octahedral geometry to six O atoms. There is four shorter (1.75 Å) and two longer (2.22 Å) Co–O bond length. N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.24–1.28 Å. There are five inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Co atom. In the second O site, O is bonded in a single-bond geometry to one Co atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Co and one N atom. In the fourth O site, O is bonded in a single-bond geometry to one N atom. In the fifth O site, O is bonded in a single-bond geometry to one N atom.
DOI: 10.17188/1679623
title: Materials Data on ZnSi4NiO10 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: 10.17188/1679624
title: Materials Data on U(Zn10Os)2 by Materials Project

description: UOs2Zn20 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. U is bonded in a 4-coordinate geometry to sixteen Zn atoms. There are four shorter (3.10 Å) and twelve longer (3.13 Å) U–Zn bond lengths. Os is bonded to twelve Zn atoms to form OsZn12 cuboctahedra that share corners with six equivalent OsZn12 cuboctahedra, edges with eighteen equivalent ZnUZn10Os cuboctahedra, and faces with six equivalent ZnUZn10Os cuboctahedra. There are six shorter (2.54 Å) and six longer (2.81 Å) Os–Zn bond lengths. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded in a 2-coordinate geometry to two equivalent U and twelve equivalent Zn atoms. All Zn–Zn bond lengths are 3.04 Å. In the second Zn site, Zn is bonded in a distorted linear geometry to two equivalent Os and six equivalent Zn atoms. There are two shorter (2.69 Å) and four longer (2.83 Å) Zn–Zn bond lengths. In the third Zn site, Zn is bonded to one U, one Os, and ten Zn atoms to form distorted ZnUZn10Os cuboctahedra that share corners with fifteen equivalent ZnUZn10Os cuboctahedra, edges with two equivalent ZnUZn10Os cuboctahedra, edges with three equivalent OsZn12 cuboctahedra, a faceface with one OsZn12 cuboctahedra, and faces with fifteen equivalent ZnUZn10Os cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.64–2.92 Å.
DOI: 10.17188/1679625
title: Materials Data on Eu2YTaO6 by Materials Project

description: Eu2YTaO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Eu2+ is bonded to twelve equivalent O2- atoms to form EuO12 cuboctahedra that share corners with twelve equivalent EuO12 cuboctahedra, faces with six equivalent EuO12 cuboctahedra, faces with four equivalent YO6 octahedra, and faces with four equivalent TaO6 octahedra. All Eu–O bond lengths are 2.98 Å. Y3+ is bonded to six equivalent O2- atoms to form YO6 octahedra that share corners with six equivalent TaO6 octahedra and faces with eight equivalent EuO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Y–O bond lengths are 2.21 Å. Ta5+ is bonded to six equivalent O2- atoms to form TaO6 octahedra that share corners with six equivalent YO6 octahedra and faces with eight equivalent EuO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ta–O bond lengths are 2.00 Å. O2- is bonded in a distorted linear geometry to four equivalent Eu2+, one Y3+, and one Ta5+ atom.
DOI: 10.17188/1679626
title: Materials Data on SrLa3MgAlO8 by Materials Project

description: SrMgLa3AlO8 is (La,Ba)CuO4-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–2.75 Å. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four equivalent AlO6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of Mg–O bond distances ranging from 1.99–2.28 Å. There are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.35–2.77 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.33–2.77 Å. In the third La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.42–2.76 Å. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with four equivalent MgO6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of Al–O bond distances ranging from 1.86–2.19 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to one Mg2+ and five La3+ atoms to form distorted OLa5Mg octahedra that share corners with seventeen OSrLa3MgAl octahedra, edges with eight OSrLa4Al octahedra, and faces with four equivalent OSrLa3MgAl octahedra. The corner-sharing octahedra tilt angles range from 0–53°. In the second O2- site, O2- is bonded to one Sr2+, four La3+, and one Al3+ atom to form distorted OSrLa4Al octahedra that share corners with seventeen OSrLa3MgAl octahedra, edges with eight OLa5Mg octahedra, and faces with four equivalent OSrLa3MgAl octahedra. The corner-sharing octahedra tilt angles range from 0–53°. In the third O2- site, O2- is bonded to two equivalent Sr2+, three La3+, and one Al3+ atom to form distorted OSr2La3Al octahedra that share corners with seventeen OSrLa3MgAl octahedra, edges with eight OLa5Mg octahedra, and faces with four equivalent OSrLa3MgAl octahedra. The corner-sharing octahedra tilt angles range from 0–52°. In the fourth O2- site, O2- is bonded to two equivalent Sr2+, one Mg2+, and three La3+ atoms to form distorted OSr2La3Mg octahedra that share corners with seventeen OSrLa3MgAl octahedra, edges with eight OLa5Mg octahedra, and faces with four equivalent OSrLa3MgAl octahedra. The corner-sharing octahedra tilt angles range from 0–54°. In the fifth O2- site, O2- is bonded to one Sr2+, one Mg2+, three La3+, and one Al3+ atom to form distorted OSrLa3MgAl octahedra that share corners with fourteen OLa5Mg octahedra, edges with two equivalent OSrLa3MgAl octahedra, and faces with eight OLa5Mg octahedra. The corner-sharing octahedra tilt angles range from 0–54°.
DOI: 10.17188/1679628
title: Materials Data on YC4NO9 by Materials Project

description: YC4NO9 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Y3+ is bonded in a 5-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.11–2.86 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.17 Å) and one longer (1.18 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. N1- is bonded in a 2-coordinate geometry to six O2- atoms. There are a spread of N–O bond distances ranging from 3.01–3.14 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Y3+, one C4+, and one N1- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C4+ and one N1- atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Y3+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Y3+, one C4+, and one N1- atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Y3+ atom.
DOI: 10.17188/1679629
title: Materials Data on KTmBeF6 by Materials Project

description: KBeTmF6 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. K1+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of K–F bond distances ranging from 2.76–3.25 Å. Be2+ is bonded in a tetrahedral geometry to four F1- atoms. There is one shorter (1.54 Å) and three longer (1.57 Å) Be–F bond length. Tm3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Tm–F bond distances ranging from 2.21–2.39 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent K1+, one Be2+, and one Tm3+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one K1+, one Be2+, and one Tm3+ atom. In the third F1- site, F1- is bonded to two equivalent K1+ and two equivalent Tm3+ atoms to form a mixture of distorted corner and edge-sharing FK2Tm2 tetrahedra. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to three equivalent K1+, one Be2+, and one Tm3+ atom.
DOI: 10.17188/1679630
title: Materials Data on ScAlAu by Materials Project

description: ScAuAl crystallizes in the hexagonal P-62c space group. The structure is three-dimensional. Sc is bonded in a 5-coordinate geometry to five Au atoms. There are a spread of Sc–Au bond distances ranging from 2.87–2.93 Å. There are two inequivalent Au sites. In the first Au site, Au is bonded in a 9-coordinate geometry to three equivalent Sc and six equivalent Al atoms. All Au–Al bond lengths are 2.65 Å. In the second Au site, Au is bonded in a 9-coordinate geometry to six equivalent Sc and three equivalent Al atoms. All Au–Al bond lengths are 2.72 Å. Al is bonded in a 4-coordinate geometry to four Au atoms.
DOI: 10.17188/1679631
title: Materials Data on Ba3Ir3N5 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: 10.17188/1679632
title: Materials Data on CuC4S4(NO6)2 by Materials Project

description: CuS4(NO4)2(CO)4 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four formaldehyde molecules and one CuS4(NO4)2 cluster. In the CuS4(NO4)2 cluster, Cu2+ is bonded in an octahedral geometry to six O2- atoms. There are four shorter (1.86 Å) and two longer (2.60 Å) Cu–O bond lengths. N3+ is bonded in a bent 150 degrees geometry to two S atoms. There is one shorter (1.56 Å) and one longer (1.60 Å) N–S bond length. There are two inequivalent S sites. In the first S site, S is bonded in a water-like geometry to one N3+ and one O2- atom. The S–O bond length is 1.47 Å. In the second S site, S is bonded in a bent 120 degrees geometry to one N3+ and one O2- atom. The S–O bond length is 1.49 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cu2+ and one S atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Cu2+ and one O2- atom. The O–O bond length is 1.35 Å. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Cu2+ and one O2- atom.
DOI: 10.17188/1679633
title: Materials Data on CeSi2Ir by Materials Project

description: CeIrSi2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ce3+ is bonded in a 10-coordinate geometry to ten Si4- atoms. There are eight shorter (3.19 Å) and two longer (3.22 Å) Ce–Si bond lengths. Ir5+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are one shorter (2.37 Å) and four longer (2.43 Å) Ir–Si bond lengths. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 1-coordinate geometry to six equivalent Ce3+, one Ir5+, and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.42 Å. In the second Si4- site, Si4- is bonded in a 4-coordinate geometry to four equivalent Ce3+ and four equivalent Ir5+ atoms.
DOI: 10.17188/1679634
title: Materials Data on V(FeS2)2 by Materials Project

description: Fe2VS4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. V2+ is bonded to six S2- atoms to form VS6 octahedra that share corners with six equivalent FeS6 octahedra, edges with two equivalent VS6 octahedra, edges with four equivalent FeS6 octahedra, and a faceface with one FeS6 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of V–S bond distances ranging from 2.25–2.49 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six S2- atoms to form FeS6 octahedra that share corners with six equivalent VS6 octahedra, corners with six equivalent FeS6 octahedra, edges with two equivalent FeS6 octahedra, a faceface with one VS6 octahedra, and a faceface with one FeS6 octahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of Fe–S bond distances ranging from 2.25–2.34 Å. In the second Fe3+ site, Fe3+ is bonded to six S2- atoms to form FeS6 octahedra that share corners with six equivalent FeS6 octahedra, edges with two equivalent FeS6 octahedra, edges with four equivalent VS6 octahedra, and a faceface with one FeS6 octahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of Fe–S bond distances ranging from 2.22–2.44 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent V2+ and three Fe3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to one V2+ and four Fe3+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to one V2+ and three Fe3+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent V2+ and two Fe3+ atoms.
DOI: 10.17188/1679635
title: Materials Data on Yb2(WO4)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: 10.17188/1679636
title: Materials Data on TlCr2FeO8 by Materials Project

description: Cr2FeTlO8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Cr6+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with three equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 29–42°. There are a spread of Cr–O bond distances ranging from 1.63–1.69 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent CrO4 tetrahedra. All Fe–O bond lengths are 2.01 Å. Tl1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Tl–O bond distances ranging from 3.06–3.35 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Cr6+ and three equivalent Tl1+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Cr6+, one Fe3+, and one Tl1+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr6+ and one Fe3+ atom.
DOI: 10.17188/1679638
title: Materials Data on Li2Fe(SiO3)2 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