cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1674012
title: Materials Data on Li2MoF6 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: 10.17188/1674013
title: Materials Data on IrPt by Materials Project

description: PtIr crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Ir sites. In the first Ir site, Ir is bonded to six equivalent Ir and six equivalent Pt atoms to form IrIr6Pt6 cuboctahedra that share corners with twelve IrIr6Pt6 cuboctahedra, edges with twelve IrIr6Pt6 cuboctahedra, edges with twelve equivalent PtIr6Pt6 cuboctahedra, faces with six equivalent IrIr6Pt6 cuboctahedra, and faces with twelve equivalent PtIr6Pt6 cuboctahedra. All Ir–Ir bond lengths are 2.78 Å. All Ir–Pt bond lengths are 2.77 Å. In the second Ir site, Ir is bonded to six equivalent Ir and six Pt atoms to form IrIr6Pt6 cuboctahedra that share corners with five equivalent PtIr6Pt10 cuboctahedra, corners with twelve IrIr6Pt6 cuboctahedra, edges with ten PtIr6Pt6 cuboctahedra, edges with twelve IrIr6Pt6 cuboctahedra, faces with six equivalent IrIr6Pt6 cuboctahedra, and faces with fifteen PtIr6Pt6 cuboctahedra. All Ir–Ir bond lengths are 2.78 Å. All Ir–Pt bond lengths are 2.77 Å. In the third Ir site, Ir is bonded to six equivalent Ir and six Pt atoms to form IrIr6Pt6 cuboctahedra that share corners with five equivalent PtIr6Pt10 cuboctahedra, corners with twelve IrIr6Pt6 cuboctahedra, edges with ten PtIr6Pt6 cuboctahedra, edges with twelve IrIr6Pt6 cuboctahedra, faces with six equivalent IrIr6Pt6 cuboctahedra, and faces with fifteen PtIr6Pt6 cuboctahedra. All Ir–Ir bond lengths are 2.78 Å. All Ir–Pt bond lengths are 2.77 Å. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded to six Ir and six equivalent Pt atoms to form PtIr6Pt6 cuboctahedra that share corners with twelve PtIr6Pt6 cuboctahedra, edges with twelve IrIr6Pt6 cuboctahedra, edges with twelve PtIr6Pt6 cuboctahedra, faces with six equivalent PtIr6Pt6 cuboctahedra, and faces with twelve IrIr6Pt6 cuboctahedra. All Pt–Pt bond lengths are 2.78 Å. In the second Pt site, Pt is bonded to six Ir and ten equivalent Pt atoms to form PtIr6Pt10 cuboctahedra that share corners with ten IrIr6Pt6 cuboctahedra, corners with twelve PtIr6Pt6 cuboctahedra, edges with eight IrIr6Pt6 cuboctahedra, edges with sixteen PtIr6Pt6 cuboctahedra, faces with sixteen equivalent PtIr6Pt10 cuboctahedra, and faces with eighteen IrIr6Pt6 cuboctahedra. There are a spread of Pt–Pt bond distances ranging from 2.78–5.57 Å.
DOI: 10.17188/1674014
title: Materials Data on NdCd2Pd by Materials Project

description: NdPdCd2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Nd is bonded in a 3-coordinate geometry to three equivalent Pd and ten equivalent Cd atoms. There are one shorter (2.94 Å) and two longer (3.05 Å) Nd–Pd bond lengths. There are six shorter (3.42 Å) and four longer (3.47 Å) Nd–Cd bond lengths. Pd is bonded in a 9-coordinate geometry to three equivalent Nd and six equivalent Cd atoms. There are four shorter (2.86 Å) and two longer (2.87 Å) Pd–Cd bond lengths. Cd is bonded in a 3-coordinate geometry to five equivalent Nd and three equivalent Pd atoms.
DOI: 10.17188/1674015
title: Materials Data on NaSbPd2 by Materials Project

description: NaPd2Sb crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two NaPd2Sb ribbons oriented in the (1, 0, 0) direction. Na is bonded in a linear geometry to two equivalent Pd atoms. Both Na–Pd bond lengths are 2.88 Å. Pd is bonded in a linear geometry to one Na and one Sb atom. The Pd–Sb bond length is 2.44 Å. Sb is bonded in a linear geometry to two equivalent Pd atoms.
DOI: 10.17188/1674016
title: Materials Data on CrS2NO8 by Materials Project

description: (Cr(SO4)2)2N2 crystallizes in the trigonal P321 space group. The structure is two-dimensional and consists of one ammonia molecule and one Cr(SO4)2 sheet oriented in the (0, 0, 1) direction. In the Cr(SO4)2 sheet, Cr3+ is bonded to six equivalent O2- atoms to form distorted CrO6 octahedra that share corners with six equivalent SO4 tetrahedra. All Cr–O bond lengths are 2.02 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent CrO6 octahedra. The corner-sharing octahedral tilt angles are 36°. There is one shorter (1.45 Å) and three longer (1.50 Å) S–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr3+ and one S6+ atom.
DOI: 10.17188/1674018
title: Materials Data on LiNiPO4 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: 10.17188/1674019
title: Materials Data on Mn7SiO12 by Materials Project

description: Mn7SiO12 crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. there are four inequivalent Mn+2.86+ sites. In the first Mn+2.86+ site, Mn+2.86+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 1.90–2.36 Å. In the second Mn+2.86+ site, Mn+2.86+ is bonded to six O2- atoms to form distorted MnO6 pentagonal pyramids that share corners with two equivalent MnO6 octahedra, corners with two equivalent SiO4 tetrahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 70°. There are a spread of Mn–O bond distances ranging from 2.10–2.20 Å. In the third Mn+2.86+ site, Mn+2.86+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with two equivalent MnO6 pentagonal pyramids, corners with two equivalent SiO4 tetrahedra, and edges with two equivalent MnO6 pentagonal pyramids. There are a spread of Mn–O bond distances ranging from 1.97–2.30 Å. In the fourth Mn+2.86+ site, Mn+2.86+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Mn–O bond lengths are 1.88 Å. Si4+ is bonded to four equivalent O2- atoms to form SiO4 tetrahedra that share corners with four equivalent MnO6 octahedra and corners with four equivalent MnO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 63°. All Si–O bond lengths are 1.73 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.86+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Mn+2.86+ and one Si4+ atom. In the third O2- site, O2- is bonded to four Mn+2.86+ atoms to form a mixture of distorted edge and corner-sharing OMn4 trigonal pyramids.
DOI: 10.17188/1674021
title: Materials Data on Rb3Cd(BO2)5 by Materials Project

description: Rb3Cd(BO2)5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.85–3.49 Å. In the second Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Rb–O bond distances ranging from 2.86–3.18 Å. In the third Rb1+ site, Rb1+ is bonded to eight O2- atoms to form distorted RbO8 hexagonal bipyramids that share corners with two equivalent CdO4 tetrahedra, edges with two equivalent BO4 tetrahedra, and faces with two equivalent RbO8 hexagonal bipyramids. There are a spread of Rb–O bond distances ranging from 2.81–3.36 Å. Cd2+ is bonded to four O2- atoms to form CdO4 tetrahedra that share corners with two equivalent RbO8 hexagonal bipyramids. There are a spread of Cd–O bond distances ranging from 2.19–2.25 Å. There are five inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.34–1.42 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.43 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.42 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.42 Å. In the fifth B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share edges with two equivalent RbO8 hexagonal bipyramids. There is two shorter (1.48 Å) and two longer (1.49 Å) B–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Rb1+ and two B3+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Rb1+, one Cd2+, and one B3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Rb1+, one Cd2+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+, one Cd2+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Rb1+ and two B3+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Rb1+ and two B3+ atoms. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Rb1+ and two B3+ atoms. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to three Rb1+, one Cd2+, and one B3+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Rb1+ and two B3+ atoms.
DOI: 10.17188/1674022
title: Materials Data on Mn3CoNi2(PO4)6 by Materials Project

description: Mn3CoNi2(PO4)6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three inequivalent Mn+3.67+ sites. In the first Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one NiO6 octahedra. There is three shorter (1.92 Å) and three longer (2.01 Å) Mn–O bond length. In the second Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.89 Å) and three longer (1.98 Å) Mn–O bond length. In the third Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.93 Å) and three longer (2.01 Å) Mn–O bond length. Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one NiO6 octahedra. There is three shorter (1.93 Å) and three longer (2.05 Å) Co–O bond length. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six O2- atoms to form distorted NiO6 octahedra that share corners with six PO4 tetrahedra, a faceface with one MnO6 octahedra, and a faceface with one CoO6 octahedra. There are three shorter (2.11 Å) and three longer (2.16 Å) Ni–O bond lengths. In the second Ni2+ site, Ni2+ is bonded in a 6-coordinate geometry to six O2- atoms. All Ni–O bond lengths are 2.14 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 a cornercorner with one CoO6 octahedra, a cornercorner with one NiO6 octahedra, and corners with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 30–49°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CoO6 octahedra, a cornercorner with one NiO6 octahedra, and corners with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 27–49°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+3.67+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Mn+3.67+, one Ni2+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Co3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Mn+3.67+, one Ni2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+3.67+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Co3+, one Ni2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Mn+3.67+, one Ni2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+3.67+ and one P5+ atom.
DOI: 10.17188/1674023
title: Materials Data on Rb2Mo(OF2)2 by Materials Project

description: Rb2MoO2F4 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 12-coordinate geometry to four equivalent O2- and eight F1- atoms. There are two shorter (3.00 Å) and two longer (3.17 Å) Rb–O bond lengths. There are a spread of Rb–F bond distances ranging from 2.99–3.34 Å. In the second Rb1+ site, Rb1+ is bonded in a 11-coordinate geometry to four equivalent O2- and seven F1- atoms. There are two shorter (3.05 Å) and two longer (3.23 Å) Rb–O bond lengths. There are a spread of Rb–F bond distances ranging from 2.91–3.22 Å. Mo6+ is bonded in an octahedral geometry to two equivalent O2- and four F1- atoms. Both Mo–O bond lengths are 1.75 Å. There are a spread of Mo–F bond distances ranging from 1.94–2.09 Å. O2- is bonded in a distorted single-bond geometry to four Rb1+ and one Mo6+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to four Rb1+ and one Mo6+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to four Rb1+ and one Mo6+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to three Rb1+ and one Mo6+ atom.
DOI: 10.17188/1674024
title: Materials Data on Lu2AlNi2 by Materials Project

description: Lu2Ni2Al crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Lu is bonded in a 10-coordinate geometry to six equivalent Ni atoms. There are two shorter (2.82 Å) and four longer (2.90 Å) Lu–Ni bond lengths. Ni is bonded in a 9-coordinate geometry to six equivalent Lu, one Ni, and two equivalent Al atoms. The Ni–Ni bond length is 2.45 Å. Both Ni–Al bond lengths are 2.51 Å. Al is bonded to four equivalent Ni atoms to form distorted edge-sharing AlNi4 cuboctahedra.
DOI: 10.17188/1674025
title: Materials Data on NbCr3(CuS4)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: 10.17188/1674026
title: Materials Data on Si3(MoO6)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: 10.17188/1674027
title: Materials Data on Li2VCr2O6 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: 10.17188/1674028
title: Materials Data on YbFe4(CuO4)3 by Materials Project

description: YbFe4(CuO4)3 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Yb3+ is bonded to twelve equivalent O2- atoms to form YbO12 cuboctahedra that share faces with eight equivalent FeO6 octahedra. All Yb–O bond lengths are 2.62 Å. Fe3+ is bonded to six equivalent O2- atoms to form FeO6 octahedra that share corners with six equivalent FeO6 octahedra and faces with two equivalent YbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 45°. All Fe–O bond lengths are 2.00 Å. Cu3+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.88 Å. O2- is bonded in a 3-coordinate geometry to one Yb3+, two equivalent Fe3+, and one Cu3+ atom.
DOI: 10.17188/1674029
title: Materials Data on Mn3Ga2(GeO4)3 by Materials Project

description: Mn3Ga2Ge3O12 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Mn2+ is bonded in a distorted body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.30 Å) and four longer (2.48 Å) Mn–O bond lengths. Ga3+ is bonded to six equivalent O2- atoms to form GaO6 octahedra that share corners with six equivalent GeO4 tetrahedra. All Ga–O bond lengths are 2.00 Å. Ge4+ is bonded to four equivalent O2- atoms to form GeO4 tetrahedra that share corners with four equivalent GaO6 octahedra. The corner-sharing octahedral tilt angles are 51°. All Ge–O bond lengths are 1.78 Å. O2- is bonded in a 4-coordinate geometry to two equivalent Mn2+, one Ga3+, and one Ge4+ atom.
DOI: 10.17188/1674030
title: Materials Data on HfMgPt2 by Materials Project

description: MgHfPt2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg is bonded in a body-centered cubic geometry to eight equivalent Pt atoms. All Mg–Pt bond lengths are 2.82 Å. Hf is bonded in a body-centered cubic geometry to eight equivalent Pt atoms. All Hf–Pt bond lengths are 2.82 Å. Pt is bonded in a body-centered cubic geometry to four equivalent Mg and four equivalent Hf atoms.
DOI: 10.17188/1674031
title: Materials Data on Cr3Fe3(TeO8)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: 10.17188/1674032
title: Materials Data on CaBiMoO5 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: 10.17188/1674033
title: Materials Data on Tm3Pt4 by Materials Project

description: Tm3Pt4 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Tm is bonded in a 9-coordinate geometry to nine Pt atoms. There are a spread of Tm–Pt bond distances ranging from 2.85–3.25 Å. There are three inequivalent Pt sites. In the first Pt site, Pt is bonded in a 6-coordinate geometry to six equivalent Tm atoms. In the second Pt site, Pt is bonded in a distorted octahedral geometry to six equivalent Tm atoms. In the third Pt site, Pt is bonded in a 10-coordinate geometry to seven equivalent Tm and three equivalent Pt atoms. There are one shorter (2.85 Å) and two longer (2.95 Å) Pt–Pt bond lengths.
DOI: 10.17188/1674034
title: Materials Data on Rb3Gd by Materials Project

description: Rb3Gd is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Rb is bonded to eight equivalent Rb and four equivalent Gd atoms to form RbRb8Gd4 cuboctahedra that share corners with twelve equivalent RbRb8Gd4 cuboctahedra, edges with eight equivalent GdRb12 cuboctahedra, edges with sixteen equivalent RbRb8Gd4 cuboctahedra, faces with four equivalent GdRb12 cuboctahedra, and faces with fourteen equivalent RbRb8Gd4 cuboctahedra. All Rb–Rb bond lengths are 4.06 Å. All Rb–Gd bond lengths are 4.06 Å. Gd is bonded to twelve equivalent Rb atoms to form GdRb12 cuboctahedra that share corners with twelve equivalent GdRb12 cuboctahedra, edges with twenty-four equivalent RbRb8Gd4 cuboctahedra, faces with six equivalent GdRb12 cuboctahedra, and faces with twelve equivalent RbRb8Gd4 cuboctahedra.
DOI: 10.17188/1674035
title: Materials Data on Li5Ti2V3O10 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: 10.17188/1674037
title: Materials Data on Sn4HgB44H124C24(N4Cl)2 by Materials Project

description: HgSn4(BH)20(BH)24(C3H7NH3)8Cl2 is Silicon tetrafluoride-derived structured and crystallizes in the tetragonal I-42m space group. The structure is zero-dimensional and consists of forty-eight boranediylradical molecules, four hydrochloric acid molecules, sixteen trimethylazanium molecules, and two HgSn4(BH)20 clusters. In each HgSn4(BH)20 cluster, Hg is bonded in a tetrahedral geometry to four equivalent Sn atoms. All Hg–Sn bond lengths are 2.92 Å. There are three inequivalent B sites. In the first B site, B is bonded in a distorted single-bond geometry to one Sn and one H atom. The B–Sn bond length is 2.37 Å. The B–H bond length is 1.21 Å. In the second B site, B is bonded in a distorted single-bond geometry to one Sn and one H atom. The B–Sn bond length is 2.36 Å. The B–H bond length is 1.20 Å. In the third B site, B is bonded in a distorted single-bond geometry to one Sn and one H atom. The B–Sn bond length is 2.37 Å. The B–H bond length is 1.20 Å. Sn is bonded in a 6-coordinate geometry to one Hg and five B atoms. There are three inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one B atom. In the second H site, H is bonded in a single-bond geometry to one B atom. In the third H site, H is bonded in a single-bond geometry to one B atom.
DOI: 10.17188/1674038
title: Materials Data on Zn2TeO by Materials Project

description: Zn2TeO crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to one Te2- and three equivalent O2- atoms to form distorted corner-sharing ZnTeO3 tetrahedra. The Zn–Te bond length is 2.69 Å. All Zn–O bond lengths are 2.24 Å. In the second Zn2+ site, Zn2+ is bonded in a distorted single-bond geometry to three equivalent Te2- and one O2- atom. All Zn–Te bond lengths are 2.58 Å. The Zn–O bond length is 1.96 Å. Te2- is bonded to four Zn2+ atoms to form distorted TeZn4 trigonal pyramids that share corners with six equivalent OZn4 tetrahedra and corners with six equivalent TeZn4 trigonal pyramids. O2- is bonded to four Zn2+ atoms to form distorted OZn4 tetrahedra that share corners with six equivalent OZn4 tetrahedra and corners with six equivalent TeZn4 trigonal pyramids.
DOI: 10.17188/1674040
title: Materials Data on MnCrH18(NF)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