cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1655817
title: Materials Data on Na3H7(CO3)2 by Materials Project

description: Na3H7(CO3)2 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two Na3H7(CO3)2 sheets oriented in the (1, 0, 0) direction. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to one H1+ and four O2- atoms. The Na–H bond length is 2.50 Å. There are a spread of Na–O bond distances ranging from 2.31–2.48 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form edge-sharing NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.38–2.50 Å. C1+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.28–1.33 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two H1+ atoms. There are one shorter (0.93 Å) and one longer (1.00 Å) H–H bond lengths. In the second H1+ site, H1+ is bonded in a single-bond geometry to one H1+ atom. In the third H1+ site, H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.22 Å. In the fourth H1+ site, H1+ is bonded in a distorted L-shaped geometry to one Na1+ and one H1+ atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Na1+, one C1+, and one H1+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one C1+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+ and one C1+ atom.
DOI: 10.17188/1655818
title: Materials Data on Li6V3P8O29 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: 10.17188/1655819
title: Materials Data on Ag6P6O19 by Materials Project

description: (AgPO3)12O2 crystallizes in the trigonal R3 space group. The structure is three-dimensional and consists of three water molecules and one AgPO3 framework. In the AgPO3 framework, Ag+1.33+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ag–O bond distances ranging from 2.34–2.94 Å. P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Ag+1.33+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ag+1.33+ and two equivalent P5+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ag+1.33+ and one P5+ atom.
DOI: 10.17188/1655820
title: Materials Data on K2NaAsF6 by Materials Project

description: K2NaAsF6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent F1- atoms to form KF12 cuboctahedra that share corners with twelve equivalent KF12 cuboctahedra, faces with six equivalent KF12 cuboctahedra, faces with four equivalent NaF6 octahedra, and faces with four equivalent AsF6 octahedra. All K–F bond lengths are 3.07 Å. Na1+ is bonded to six equivalent F1- atoms to form NaF6 octahedra that share corners with six equivalent AsF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Na–F bond lengths are 2.27 Å. As3+ is bonded to six equivalent F1- atoms to form AsF6 octahedra that share corners with six equivalent NaF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All As–F bond lengths are 2.07 Å. F1- is bonded in a distorted linear geometry to four equivalent K1+, one Na1+, and one As3+ atom.
DOI: 10.17188/1655821
title: Materials Data on HC4NCl2O3 by Materials Project

description: C3NHO3ClCCl crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four chloromethane molecules and four C3NHO3Cl clusters. In each C3NHO3Cl cluster, there are three inequivalent C+2.50+ sites. In the first C+2.50+ site, C+2.50+ is bonded in a trigonal planar geometry to one N3- and two O2- atoms. The C–N bond length is 1.37 Å. There is one shorter (1.22 Å) and one longer (1.37 Å) C–O bond length. In the second C+2.50+ site, C+2.50+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.21 Å) and one longer (1.43 Å) C–O bond length. In the third C+2.50+ site, C+2.50+ is bonded in a bent 120 degrees geometry to one N3- and one Cl1- atom. The C–N bond length is 1.37 Å. The C–Cl bond length is 1.69 Å. N3- is bonded in a trigonal planar geometry to two C+2.50+ and one H1+ atom. The N–H bond length is 1.04 Å. H1+ is bonded in a single-bond geometry to one N3- atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+2.50+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two C+2.50+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one C+2.50+ atom. Cl1- is bonded in a single-bond geometry to one C+2.50+ atom.
DOI: 10.17188/1655822
title: Materials Data on Lu4CdPt by Materials Project

description: Lu4PtCd crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are three inequivalent Lu sites. In the first Lu site, Lu is bonded in a 3-coordinate geometry to three equivalent Pt and three equivalent Cd atoms. All Lu–Pt bond lengths are 2.80 Å. All Lu–Cd bond lengths are 3.33 Å. In the second Lu site, Lu is bonded in a distorted bent 150 degrees geometry to two equivalent Pt and two equivalent Cd atoms. Both Lu–Pt bond lengths are 2.78 Å. Both Lu–Cd bond lengths are 3.44 Å. In the third Lu site, Lu is bonded in a 4-coordinate geometry to two equivalent Pt and two equivalent Cd atoms. Both Lu–Pt bond lengths are 3.45 Å. Both Lu–Cd bond lengths are 3.19 Å. Pt is bonded in a 6-coordinate geometry to nine Lu atoms. Cd is bonded to nine Lu and three equivalent Cd atoms to form a mixture of distorted face and corner-sharing CdLu9Cd3 cuboctahedra. All Cd–Cd bond lengths are 3.11 Å.
DOI: 10.17188/1655823
title: Materials Data on Fe23O32 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: 10.17188/1655824
title: Materials Data on HfSiRu by Materials Project

description: HfRuSi crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. there are three inequivalent Hf sites. In the first Hf site, Hf is bonded in a 7-coordinate geometry to four Ru and five Si atoms. There are two shorter (2.90 Å) and two longer (3.14 Å) Hf–Ru bond lengths. There are a spread of Hf–Si bond distances ranging from 2.71–2.74 Å. In the second Hf site, Hf is bonded in a 11-coordinate geometry to six Ru and five Si atoms. There are a spread of Hf–Ru bond distances ranging from 2.89–3.17 Å. There are a spread of Hf–Si bond distances ranging from 2.71–2.75 Å. In the third Hf site, Hf is bonded in a 11-coordinate geometry to six Ru and five Si atoms. There are a spread of Hf–Ru bond distances ranging from 2.85–2.95 Å. There are four shorter (2.72 Å) and one longer (2.93 Å) Hf–Si bond lengths. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a 12-coordinate geometry to six Hf, two equivalent Ru, and four Si atoms. Both Ru–Ru bond lengths are 2.86 Å. There are two shorter (2.53 Å) and two longer (2.57 Å) Ru–Si bond lengths. In the second Ru site, Ru is bonded in a 12-coordinate geometry to five Hf, one Ru, and four Si atoms. There are a spread of Ru–Si bond distances ranging from 2.46–2.56 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to three Hf and six Ru atoms. In the second Si site, Si is bonded in a 9-coordinate geometry to six Hf and three Ru atoms.
DOI: 10.17188/1655825
title: Materials Data on MgCu4H8(CO5)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: 10.17188/1655826
title: Materials Data on InGaAs2 by Materials Project

description: InGaAs2 is Chalcopyrite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. In3+ is bonded to four As3- atoms to form InAs4 tetrahedra that share corners with six equivalent InAs4 tetrahedra and corners with six equivalent GaAs4 tetrahedra. There are three shorter (2.62 Å) and one longer (2.68 Å) In–As bond lengths. Ga3+ is bonded to four As3- atoms to form GaAs4 tetrahedra that share corners with six equivalent InAs4 tetrahedra and corners with six equivalent GaAs4 tetrahedra. There are one shorter (2.48 Å) and three longer (2.56 Å) Ga–As bond lengths. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded to three equivalent In3+ and one Ga3+ atom to form corner-sharing AsIn3Ga tetrahedra. In the second As3- site, As3- is bonded to one In3+ and three equivalent Ga3+ atoms to form corner-sharing AsInGa3 tetrahedra.
DOI: 10.17188/1655827
title: Materials Data on Ag2S2O7 by Materials Project

description: Ag2S2O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ag–O bond distances ranging from 2.54–2.98 Å. In the second Ag1+ site, Ag1+ is bonded to six O2- atoms to form AgO6 octahedra that share corners with six SO4 tetrahedra and an edgeedge with one AgO6 octahedra. There are a spread of Ag–O bond distances ranging from 2.46–2.61 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent AgO6 octahedra and a cornercorner with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–59°. There are a spread of S–O bond distances ranging from 1.45–1.65 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent AgO6 octahedra and a cornercorner with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–56°. There are a spread of S–O bond distances ranging from 1.46–1.68 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Ag1+ and one S6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Ag1+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ag1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two S6+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Ag1+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Ag1+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Ag1+ and one S6+ atom.
DOI: 10.17188/1655829
title: Materials Data on Sn3Bi by Materials Project

description: BiSn3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sn is bonded to eight equivalent Sn and four equivalent Bi atoms to form SnSn8Bi4 cuboctahedra that share corners with twelve equivalent SnSn8Bi4 cuboctahedra, edges with eight equivalent BiSn12 cuboctahedra, edges with sixteen equivalent SnSn8Bi4 cuboctahedra, faces with four equivalent BiSn12 cuboctahedra, and faces with fourteen equivalent SnSn8Bi4 cuboctahedra. All Sn–Sn bond lengths are 3.46 Å. All Sn–Bi bond lengths are 3.46 Å. Bi is bonded to twelve equivalent Sn atoms to form BiSn12 cuboctahedra that share corners with twelve equivalent BiSn12 cuboctahedra, edges with twenty-four equivalent SnSn8Bi4 cuboctahedra, faces with six equivalent BiSn12 cuboctahedra, and faces with twelve equivalent SnSn8Bi4 cuboctahedra.
DOI: 10.17188/1655830
title: Materials Data on YIn5Rh by Materials Project

description: YRhIn5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Y is bonded to twelve In atoms to form YIn12 cuboctahedra that share corners with four equivalent YIn12 cuboctahedra, faces with four equivalent YIn12 cuboctahedra, and faces with four equivalent InY4In8 cuboctahedra. There are eight shorter (3.25 Å) and four longer (3.31 Å) Y–In bond lengths. Rh is bonded in a body-centered cubic geometry to eight equivalent In atoms. All Rh–In bond lengths are 2.78 Å. There are two inequivalent In sites. In the first In site, In is bonded in a 4-coordinate geometry to two equivalent Y, two equivalent Rh, and two equivalent In atoms. Both In–In bond lengths are 3.25 Å. In the second In site, In is bonded to four equivalent Y and eight equivalent In atoms to form InY4In8 cuboctahedra that share corners with four equivalent InY4In8 cuboctahedra, faces with four equivalent YIn12 cuboctahedra, and faces with four equivalent InY4In8 cuboctahedra.
DOI: 10.17188/1655831
title: Materials Data on Li2Mn3CoO8 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: 10.17188/1655832
title: Materials Data on Mg by Materials Project

description: Mg is alpha Samarium structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, face, and corner-sharing MgMg12 cuboctahedra. There are six shorter (3.15 Å) and six longer (3.21 Å) Mg–Mg bond lengths. In the second Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, face, and corner-sharing MgMg12 cuboctahedra. There are three shorter (3.15 Å) and six longer (3.21 Å) Mg–Mg bond lengths.
DOI: 10.17188/1655834
title: Materials Data on LiMg2Ir by Materials Project

description: LiMg2Ir crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two LiMg2Ir ribbons oriented in the (1, 0, 0) direction. Li is bonded in a linear geometry to two equivalent Mg atoms. Both Li–Mg bond lengths are 2.92 Å. Mg is bonded in a linear geometry to one Li and one Ir atom. The Mg–Ir bond length is 2.52 Å. Ir is bonded in a linear geometry to two equivalent Mg atoms.
DOI: 10.17188/1655835
title: Materials Data on Cs2DyAuCl6 by Materials Project

description: Cs2DyAuCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, faces with four equivalent DyCl6 octahedra, and faces with four equivalent AuCl6 octahedra. All Cs–Cl bond lengths are 3.84 Å. Dy3+ is bonded to six equivalent Cl1- atoms to form DyCl6 octahedra that share corners with six equivalent AuCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Dy–Cl bond lengths are 2.65 Å. Au1+ is bonded to six equivalent Cl1- atoms to form AuCl6 octahedra that share corners with six equivalent DyCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Au–Cl bond lengths are 2.79 Å. Cl1- is bonded in a 6-coordinate geometry to four equivalent Cs1+, one Dy3+, and one Au1+ atom.
DOI: 10.17188/1655836
title: Materials Data on Li4Ti3Cr3(CuO8)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: 10.17188/1655837
title: Materials Data on Li6Mn9(PO4)8 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: 10.17188/1655838
title: Materials Data on Ce4H11 by Materials Project

description: Ce4H11 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a distorted body-centered cubic geometry to twelve H atoms. There are a spread of Ce–H bond distances ranging from 2.33–2.72 Å. In the second Ce site, Ce is bonded in a 8-coordinate geometry to thirteen H atoms. There are a spread of Ce–H bond distances ranging from 2.36–2.73 Å. There are three inequivalent H sites. In the first H site, H is bonded to four Ce atoms to form HCe4 tetrahedra that share corners with nine HCe6 octahedra, corners with sixteen equivalent HCe4 tetrahedra, edges with six equivalent HCe4 tetrahedra, and faces with three HCe6 octahedra. The corner-sharing octahedra tilt angles range from 51–58°. In the second H site, H is bonded to six Ce atoms to form HCe6 octahedra that share corners with six equivalent HCe6 octahedra, corners with twenty-four equivalent HCe4 tetrahedra, edges with eight HCe6 octahedra, and faces with eight equivalent HCe4 tetrahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the third H site, H is bonded to six Ce atoms to form HCe6 octahedra that share corners with four equivalent HCe6 octahedra, corners with twenty-four equivalent HCe4 tetrahedra, edges with eight equivalent HCe6 octahedra, and faces with eight equivalent HCe4 tetrahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1655840
title: Materials Data on Al20(CoB2)3 by Materials Project

description: Al20(CoB2)3 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Co sites. In the first Co site, Co is bonded in a tetrahedral geometry to four equivalent Al atoms. All Co–Al bond lengths are 2.49 Å. In the second Co site, Co is bonded in a cuboctahedral geometry to twelve equivalent Al atoms. All Co–Al bond lengths are 2.70 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to one Co and three equivalent B atoms to form a mixture of distorted edge and corner-sharing AlCoB3 tetrahedra. All Al–B bond lengths are 2.25 Å. In the second Al site, Al is bonded in a 2-coordinate geometry to one Co and two equivalent B atoms. Both Al–B bond lengths are 2.31 Å. B is bonded in a 8-coordinate geometry to eight Al atoms.
DOI: 10.17188/1655841
title: Materials Data on Y4Ga6FeGe6 by Materials Project

description: Y4FeGa6Ge6 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Y is bonded to six equivalent Ga and six equivalent Ge atoms to form YGa6Ge6 cuboctahedra that share corners with twelve equivalent YGa6Ge6 cuboctahedra, corners with twelve equivalent GaY4Ge4 cuboctahedra, edges with six equivalent GaY4Ge4 cuboctahedra, faces with six equivalent YGa6Ge6 cuboctahedra, and faces with two equivalent FeGe6 octahedra. All Y–Ga bond lengths are 3.07 Å. All Y–Ge bond lengths are 3.08 Å. Fe is bonded to six equivalent Ge atoms to form FeGe6 octahedra that share corners with twenty-four equivalent GaY4Ge4 cuboctahedra and faces with eight equivalent YGa6Ge6 cuboctahedra. All Fe–Ge bond lengths are 2.50 Å. Ga is bonded to four equivalent Y and four equivalent Ge atoms to form distorted GaY4Ge4 cuboctahedra that share corners with eight equivalent YGa6Ge6 cuboctahedra, corners with twelve equivalent GaY4Ge4 cuboctahedra, corners with four equivalent FeGe6 octahedra, edges with two equivalent GaY4Ge4 cuboctahedra, edges with four equivalent YGa6Ge6 cuboctahedra, and faces with four equivalent GaY4Ge4 cuboctahedra. The corner-sharing octahedral tilt angles are 50°. All Ga–Ge bond lengths are 2.84 Å. Ge is bonded in a 9-coordinate geometry to four equivalent Y, one Fe, and four equivalent Ga atoms.
DOI: 10.17188/1655842
title: Materials Data on Nb(SeI)2 by Materials Project

description: Nb(SeI)2 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Nb(SeI)2 sheet oriented in the (0, 0, 1) direction. Nb5+ is bonded in a 8-coordinate geometry to four Se+1.50- and four equivalent I1- atoms. There are two shorter (2.64 Å) and two longer (2.66 Å) Nb–Se bond lengths. There are two shorter (3.00 Å) and two longer (3.01 Å) Nb–I bond lengths. There are two inequivalent Se+1.50- sites. In the first Se+1.50- site, Se+1.50- is bonded in a 2-coordinate geometry to two equivalent Nb5+ atoms. In the second Se+1.50- site, Se+1.50- is bonded in a 2-coordinate geometry to two equivalent Nb5+ atoms. I1- is bonded in a distorted water-like geometry to two equivalent Nb5+ atoms.
DOI: 10.17188/1655843
title: Materials Data on TbSnIr by Materials Project

description: TbIrSn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Tb is bonded in a 11-coordinate geometry to five Ir and six equivalent Sn atoms. There are four shorter (3.02 Å) and one longer (3.05 Å) Tb–Ir bond lengths. There are two shorter (3.20 Å) and four longer (3.33 Å) Tb–Sn bond lengths. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 9-coordinate geometry to three equivalent Tb and six equivalent Sn atoms. All Ir–Sn bond lengths are 2.77 Å. In the second Ir site, Ir is bonded in a 9-coordinate geometry to six equivalent Tb and three equivalent Sn atoms. All Ir–Sn bond lengths are 2.82 Å. Sn is bonded in a 10-coordinate geometry to six equivalent Tb and four Ir atoms.
DOI: 10.17188/1655844
title: Materials Data on Ho2Mn3Co14 by Materials Project

description: Ho2Mn3Co14 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded in a 12-coordinate geometry to eighteen Co atoms. There are a spread of Ho–Co bond distances ranging from 2.92–3.18 Å. In the second Ho site, Ho is bonded in a 8-coordinate geometry to six equivalent Mn and fourteen Co atoms. All Ho–Mn bond lengths are 3.15 Å. There are a spread of Ho–Co bond distances ranging from 2.94–3.12 Å. Mn is bonded in a 10-coordinate geometry to two equivalent Ho and ten Co atoms. There are a spread of Mn–Co bond distances ranging from 2.41–2.56 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded in a 5-coordinate geometry to one Ho, three equivalent Mn, and ten Co atoms. There are a spread of Co–Co bond distances ranging from 2.30–2.69 Å. In the second Co site, Co is bonded in a 2-coordinate geometry to two Ho, two equivalent Mn, and eight Co atoms. There are a spread of Co–Co bond distances ranging from 2.37–2.59 Å. In the third Co site, Co is bonded in a 12-coordinate geometry to three Ho, two equivalent Mn, and seven Co atoms. Both Co–Co bond lengths are 2.36 Å.
DOI: 10.17188/1655845
title: Materials Data on Mn3(P2O7)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