cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1720362
title: Materials Data on UH3CO6 by Materials Project

description: UCH3O6 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one UCH3O6 ribbon oriented in the (-1, 0, 1) direction. U5+ is bonded to seven O2- atoms to form distorted edge-sharing UO7 pentagonal bipyramids. There are a spread of U–O bond distances ranging from 1.80–2.48 Å. 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. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one U5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one U5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one U5+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one U5+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to two equivalent U5+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one U5+ and two H1+ atoms.
DOI: 10.17188/1720363
title: Materials Data on Sm4Ge9Ir13 by Materials Project

description: Sm4Ir13Ge9 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are three inequivalent Sm sites. In the first Sm site, Sm is bonded in a 12-coordinate geometry to ten Ir and six Ge atoms. There are a spread of Sm–Ir bond distances ranging from 3.20–3.54 Å. There are a spread of Sm–Ge bond distances ranging from 3.12–3.21 Å. In the second Sm site, Sm is bonded in a 12-coordinate geometry to ten Ir and six Ge atoms. There are a spread of Sm–Ir bond distances ranging from 3.10–3.51 Å. There are two shorter (3.15 Å) and four longer (3.16 Å) Sm–Ge bond lengths. In the third Sm site, Sm is bonded in a 12-coordinate geometry to twelve Ir and six Ge atoms. There are a spread of Sm–Ir bond distances ranging from 3.19–3.54 Å. There are two shorter (3.12 Å) and four longer (3.15 Å) Sm–Ge bond lengths. There are eight inequivalent Ir sites. In the first Ir site, Ir is bonded in a 5-coordinate geometry to two Sm and five Ge atoms. There are a spread of Ir–Ge bond distances ranging from 2.48–2.63 Å. In the second Ir site, Ir is bonded in a 12-coordinate geometry to three equivalent Sm and four Ge atoms. There are a spread of Ir–Ge bond distances ranging from 2.45–2.63 Å. In the third Ir site, Ir is bonded in a 4-coordinate geometry to three Sm and four Ge atoms. There are a spread of Ir–Ge bond distances ranging from 2.46–2.58 Å. In the fourth Ir site, Ir is bonded to four Sm and four Ge atoms to form a mixture of distorted edge and corner-sharing IrSm4Ge4 tetrahedra. There are two shorter (2.50 Å) and two longer (2.51 Å) Ir–Ge bond lengths. In the fifth Ir site, Ir is bonded in a 3-coordinate geometry to six Sm and three Ge atoms. There are two shorter (2.44 Å) and one longer (2.46 Å) Ir–Ge bond lengths. In the sixth Ir site, Ir is bonded in a 5-coordinate geometry to two equivalent Sm and five Ge atoms. There are one shorter (2.48 Å) and four longer (2.63 Å) Ir–Ge bond lengths. In the seventh Ir site, Ir is bonded to four Sm and four Ge atoms to form a mixture of distorted edge, face, and corner-sharing IrSm4Ge4 tetrahedra. There are a spread of Ir–Ge bond distances ranging from 2.48–2.52 Å. In the eighth Ir site, Ir is bonded in a 4-coordinate geometry to three Sm and four Ge atoms. There are a spread of Ir–Ge bond distances ranging from 2.49–2.55 Å. There are six inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to four Sm and five Ir atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Sm and seven Ir atoms. In the third Ge site, Ge is bonded in a 10-coordinate geometry to two equivalent Sm and six Ir atoms. In the fourth Ge site, Ge is bonded in a 2-coordinate geometry to two equivalent Sm and six Ir atoms. In the fifth Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Sm and five Ir atoms. In the sixth Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Sm and seven Ir atoms.
DOI: 10.17188/1720364
title: Materials Data on LiSiB by Materials Project

description: LiBSi is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six equivalent Si4- atoms. All Li–Si bond lengths are 2.50 Å. B3+ is bonded to four equivalent Si4- atoms to form distorted corner-sharing BSi4 tetrahedra. All B–Si bond lengths are 2.17 Å. Si4- is bonded in a distorted q6 geometry to six equivalent Li1+ and four equivalent B3+ atoms.
DOI: 10.17188/1720365
title: Materials Data on Li4Mn5O10 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: 10.17188/1720366
title: Materials Data on Tm2Pt2O7 by Materials Project

description: Tm2Pt2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Tm3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.21 Å) and six longer (2.41 Å) Tm–O bond lengths. Pt4+ is bonded to six equivalent O2- atoms to form distorted corner-sharing PtO6 octahedra. The corner-sharing octahedral tilt angles are 56°. All Pt–O bond lengths are 2.04 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Tm3+ and two equivalent Pt4+ atoms to form a mixture of distorted edge and corner-sharing OTm2Pt2 tetrahedra. In the second O2- site, O2- is bonded to four equivalent Tm3+ atoms to form a mixture of edge and corner-sharing OTm4 tetrahedra.
DOI: 10.17188/1720368
title: Materials Data on Li4Ni3(SnO5)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
DOI: 10.17188/1720369
title: Materials Data on Ho3Er by Materials Project

description: ErHo3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Er is bonded to twelve equivalent Ho atoms to form ErHo12 cuboctahedra that share corners with twelve equivalent ErHo12 cuboctahedra, edges with twenty-four equivalent HoHo8Er4 cuboctahedra, faces with six equivalent ErHo12 cuboctahedra, and faces with twelve equivalent HoHo8Er4 cuboctahedra. All Er–Ho bond lengths are 3.52 Å. Ho is bonded to four equivalent Er and eight equivalent Ho atoms to form HoHo8Er4 cuboctahedra that share corners with twelve equivalent HoHo8Er4 cuboctahedra, edges with eight equivalent ErHo12 cuboctahedra, edges with sixteen equivalent HoHo8Er4 cuboctahedra, faces with four equivalent ErHo12 cuboctahedra, and faces with fourteen equivalent HoHo8Er4 cuboctahedra. All Ho–Ho bond lengths are 3.52 Å.
DOI: 10.17188/1720371
title: Materials Data on LiMn3Al2(HO2)6 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1720372
title: Materials Data on NaPr3 by Materials Project

description: NaPr3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Na is bonded to twelve equivalent Pr atoms to form NaPr12 cuboctahedra that share corners with twelve equivalent NaPr12 cuboctahedra, edges with twenty-four equivalent PrNa4Pr8 cuboctahedra, faces with six equivalent NaPr12 cuboctahedra, and faces with twelve equivalent PrNa4Pr8 cuboctahedra. All Na–Pr bond lengths are 3.68 Å. Pr is bonded to four equivalent Na and eight equivalent Pr atoms to form PrNa4Pr8 cuboctahedra that share corners with twelve equivalent PrNa4Pr8 cuboctahedra, edges with eight equivalent NaPr12 cuboctahedra, edges with sixteen equivalent PrNa4Pr8 cuboctahedra, faces with four equivalent NaPr12 cuboctahedra, and faces with fourteen equivalent PrNa4Pr8 cuboctahedra. All Pr–Pr bond lengths are 3.68 Å.
DOI: 10.17188/1720373
title: Materials Data on Er3Si13Ir4 by Materials Project

description: Er3Ir4Si13 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Er3+ is bonded to twelve equivalent Si+2.15- atoms to form distorted ErSi12 cuboctahedra that share corners with eight equivalent IrSi6 pentagonal pyramids, edges with eight equivalent ErSi12 cuboctahedra, faces with two equivalent ErSi12 cuboctahedra, faces with four equivalent SiSi12 cuboctahedra, and faces with four equivalent IrSi6 pentagonal pyramids. There are eight shorter (3.08 Å) and four longer (3.19 Å) Er–Si bond lengths. Ir+4.75+ is bonded to six equivalent Si+2.15- atoms to form distorted IrSi6 pentagonal pyramids that share corners with six equivalent ErSi12 cuboctahedra, corners with six equivalent IrSi6 pentagonal pyramids, faces with two equivalent SiSi12 cuboctahedra, and faces with three equivalent ErSi12 cuboctahedra. All Ir–Si bond lengths are 2.43 Å. There are two inequivalent Si+2.15- sites. In the first Si+2.15- site, Si+2.15- is bonded in a 2-coordinate geometry to three equivalent Er3+, two equivalent Ir+4.75+, and one Si+2.15- atom. The Si–Si bond length is 2.84 Å. In the second Si+2.15- site, Si+2.15- is bonded to twelve equivalent Si+2.15- atoms to form SiSi12 cuboctahedra that share faces with twelve equivalent ErSi12 cuboctahedra and faces with eight equivalent IrSi6 pentagonal pyramids.
DOI: 10.17188/1720374
title: Materials Data on Th2(SiPt)3 by Materials Project

description: Th2PtSi2Pt2Si is alpha Niobium phosphide-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one Pt2Si cluster and one Th2PtSi2 cluster. In the Pt2Si cluster, Pt+1.33+ is bonded in a single-bond geometry to one Si4- atom. The Pt–Si bond length is 2.37 Å. Si4- is bonded in a linear geometry to two equivalent Pt+1.33+ atoms. In the Th2PtSi2 cluster, Th4+ is bonded in a distorted single-bond geometry to one Si4- atom. The Th–Si bond length is 2.99 Å. Pt+1.33+ is bonded in a linear geometry to two equivalent Si4- atoms. Both Pt–Si bond lengths are 2.35 Å. Si4- is bonded in a distorted linear geometry to one Th4+ and one Pt+1.33+ atom.
DOI: 10.17188/1720375
title: Materials Data on MnCd3 by Materials Project

description: MnCd3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mn is bonded to twelve equivalent Cd atoms to form MnCd12 cuboctahedra that share corners with twelve equivalent MnCd12 cuboctahedra, edges with twenty-four equivalent CdMn4Cd8 cuboctahedra, faces with six equivalent MnCd12 cuboctahedra, and faces with twelve equivalent CdMn4Cd8 cuboctahedra. All Mn–Cd bond lengths are 3.04 Å. Cd is bonded to four equivalent Mn and eight equivalent Cd atoms to form CdMn4Cd8 cuboctahedra that share corners with twelve equivalent CdMn4Cd8 cuboctahedra, edges with eight equivalent MnCd12 cuboctahedra, edges with sixteen equivalent CdMn4Cd8 cuboctahedra, faces with four equivalent MnCd12 cuboctahedra, and faces with fourteen equivalent CdMn4Cd8 cuboctahedra. All Cd–Cd bond lengths are 3.04 Å.
DOI: 10.17188/1720376
title: Materials Data on Pr2Ni3Ge5 by Materials Project

description: Pr2Ni3Ge5 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Pr is bonded in a 1-coordinate geometry to seven Ni and ten Ge atoms. There are a spread of Pr–Ni bond distances ranging from 3.13–3.45 Å. There are a spread of Pr–Ge bond distances ranging from 2.96–3.23 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 4-coordinate geometry to four equivalent Pr and six Ge atoms. There are four shorter (2.42 Å) and two longer (2.85 Å) Ni–Ge bond lengths. In the second Ni site, Ni is bonded in a 5-coordinate geometry to five equivalent Pr and five Ge atoms. There are a spread of Ni–Ge bond distances ranging from 2.34–2.40 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to four equivalent Pr and four equivalent Ni atoms. In the second Ge site, Ge is bonded in a 2-coordinate geometry to four equivalent Pr, three Ni, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.66 Å. In the third Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Pr, three Ni, and two equivalent Ge atoms.
DOI: 10.17188/1720377
title: Materials Data on Y4Al by Materials Project

description: Y4Al is Iron carbide-like structured and crystallizes in the cubic Fd-3m space group. The structure is zero-dimensional and consists of eight Y4Al clusters. Y is bonded in a single-bond geometry to one Al atom. The Y–Al bond length is 2.77 Å. Al is bonded in a tetrahedral geometry to four equivalent Y atoms.
DOI: 10.17188/1720378
title: Materials Data on Na2MnBPO7 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: 10.17188/1720379
title: Materials Data on Li3Fe3SbO8 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: 10.17188/1720380
title: Materials Data on Mg3BiO4 by Materials Project

description: Mg3BiO4 is Caswellsilverite-like structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent MgO6 octahedra, edges with four equivalent BiO6 octahedra, and edges with eight equivalent MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Mg–O bond lengths are 2.34 Å. Bi2+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six equivalent BiO6 octahedra and edges with twelve equivalent MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Bi–O bond lengths are 2.34 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Mg2+ and two equivalent Bi2+ atoms to form OMg4Bi2 octahedra that share corners with six equivalent OMg4Bi2 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedral tilt angles are 0°. All O–Mg bond lengths are 2.34 Å. In the second O2- site, O2- is bonded to six equivalent Mg2+ atoms to form OMg6 octahedra that share corners with six equivalent OMg6 octahedra and edges with twelve OMg4Bi2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third O2- site, O2- is bonded to four equivalent Mg2+ and two equivalent Bi2+ atoms to form a mixture of corner and edge-sharing OMg4Bi2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth O2- site, O2- is bonded to four equivalent Mg2+ and two equivalent Bi2+ atoms to form a mixture of corner and edge-sharing OMg4Bi2 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1720381
title: Materials Data on AlH3 by Materials Project

description: AlH3 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Al3+ is bonded to six equivalent H1- atoms to form corner-sharing AlH6 octahedra. The corner-sharing octahedral tilt angles are 44°. All Al–H bond lengths are 1.72 Å. H1- is bonded in a bent 150 degrees geometry to two equivalent Al3+ atoms.
DOI: 10.17188/1720382
title: Materials Data on NaSrMg2F7 by Materials Project

description: NaSrMg2F7 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Na1+ is bonded to eight F1- atoms to form distorted NaF8 hexagonal bipyramids that share edges with two equivalent NaF8 hexagonal bipyramids, edges with four equivalent SrF8 hexagonal bipyramids, and edges with six MgF6 octahedra. There are a spread of Na–F bond distances ranging from 2.22–2.71 Å. Sr2+ is bonded to eight F1- atoms to form SrF8 hexagonal bipyramids that share edges with two equivalent SrF8 hexagonal bipyramids, edges with four equivalent NaF8 hexagonal bipyramids, and edges with six MgF6 octahedra. There are a spread of Sr–F bond distances ranging from 2.36–2.62 Å. There are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six F1- atoms to form MgF6 octahedra that share corners with six MgF6 octahedra, edges with two equivalent NaF8 hexagonal bipyramids, and edges with four equivalent SrF8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 45–48°. All Mg–F bond lengths are 2.02 Å. In the second Mg2+ site, Mg2+ is bonded to six F1- atoms to form MgF6 octahedra that share corners with six MgF6 octahedra, edges with two equivalent SrF8 hexagonal bipyramids, and edges with four equivalent NaF8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 41–45°. There are four shorter (2.02 Å) and two longer (2.04 Å) Mg–F bond lengths. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded to two equivalent Na1+ and two equivalent Sr2+ atoms to form corner-sharing FNa2Sr2 tetrahedra. In the second F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two equivalent Mg2+ atoms. In the third F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two equivalent Mg2+ atoms. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to one Na1+, one Sr2+, and two Mg2+ atoms.
DOI: 10.17188/1720384
title: Materials Data on Tl2VF6 by Materials Project

description: VTl2F6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. V4+ is bonded to six equivalent F1- atoms to form VF6 octahedra that share faces with eight equivalent TlF12 cuboctahedra. All V–F bond lengths are 1.88 Å. Tl1+ is bonded to twelve equivalent F1- atoms to form TlF12 cuboctahedra that share corners with twelve equivalent TlF12 cuboctahedra, faces with six equivalent TlF12 cuboctahedra, and faces with four equivalent VF6 octahedra. All Tl–F bond lengths are 3.07 Å. F1- is bonded in a single-bond geometry to one V4+ and four equivalent Tl1+ atoms.
DOI: 10.17188/1720385
title: Materials Data on K2Os(NO5)2 by Materials Project

description: K2Os(NO5)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.76–3.23 Å. In the second K1+ site, K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.84–3.29 Å. Os8+ is bonded to four O2- atoms to form distorted edge-sharing OsO4 trigonal pyramids. There are a spread of Os–O bond distances ranging from 1.76–1.96 Å. There are two inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.26 Å) N–O bond length. In the second N5+ site, N5+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both N–O bond lengths are 1.25 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one N5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one N5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one Os8+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one Os8+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one N5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two O2- atoms. Both O–O bond lengths are 1.32 Å. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one N5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two K1+ and one O2- atom. In the ninth O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent K1+ and one O2- atom. In the tenth O2- site, O2- is bonded in a water-like geometry to two equivalent Os8+ atoms.
DOI: 10.17188/1720386
title: Materials Data on Mg4CuO5 by Materials Project

description: Mg4CuO5 is Caswellsilverite-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. 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 MgO6 octahedra, edges with four equivalent CuO6 octahedra, and edges with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mg–O bond distances ranging from 2.10–2.15 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share a cornercorner with one CuO6 octahedra, corners with five MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.11–2.13 Å. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with four equivalent CuO6 octahedra, edges with four equivalent CuO6 octahedra, and edges with eight equivalent MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.13 Å) and two longer (2.14 Å) Cu–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to five Mg2+ and one Cu2+ atom to form a mixture of edge and corner-sharing OMg5Cu octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the second O2- site, O2- is bonded to two equivalent Mg2+ and four equivalent Cu2+ atoms to form OMg2Cu4 octahedra that share corners with six OMg2Cu4 octahedra and edges with twelve OMg5Cu octahedra. The corner-sharing octahedral tilt angles are 0°. In the third O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1720387
title: Materials Data on Li3(NiO2)4 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: 10.17188/1720388
title: Materials Data on LaSiPt by Materials Project

description: LaPtSi crystallizes in the tetragonal I4_1md space group. The structure is three-dimensional. La2+ is bonded to six equivalent Si4- atoms to form a mixture of distorted edge, corner, and face-sharing LaSi6 pentagonal pyramids. There are four shorter (3.25 Å) and two longer (3.28 Å) La–Si bond lengths. Pt2+ is bonded in a trigonal planar geometry to three equivalent Si4- atoms. All Pt–Si bond lengths are 2.46 Å. Si4- is bonded in a distorted trigonal planar geometry to six equivalent La2+ and three equivalent Pt2+ atoms.