cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1695421
title: Materials Data on Na2B4O17 by Materials Project

description: Na2B4O17 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 2-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.21–3.01 Å. In the second Na site, Na is bonded in a hexagonal planar geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.61–2.90 Å. There are two inequivalent B sites. In the first B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.38–1.42 Å. In the second B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.31–1.48 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Na and one O atom. The O–O bond length is 1.24 Å. In the second O site, O is bonded in a bent 120 degrees geometry to one Na and one B atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Na and one O atom. The O–O bond length is 1.25 Å. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Na and one O atom. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one O atom. The O–O bond length is 1.23 Å. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Na and one O atom. In the seventh O site, O is bonded in an L-shaped geometry to two equivalent B atoms. In the eighth O site, O is bonded in a water-like geometry to two B atoms. In the ninth O site, O is bonded in a bent 120 degrees geometry to two B atoms.
DOI: 10.17188/1695422
title: Materials Data on CuNiAu by Materials Project

description: CuNiAu crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Ni is bonded to six equivalent Ni, three equivalent Au, and three equivalent Cu atoms to form distorted NiCu3Ni6Au3 cuboctahedra that share corners with three equivalent AuCu3Ni3Au6 cuboctahedra, corners with three equivalent CuCu6Ni3Au3 cuboctahedra, corners with six equivalent NiCu3Ni6Au3 cuboctahedra, edges with six equivalent NiCu3Ni6Au3 cuboctahedra, edges with nine equivalent AuCu3Ni3Au6 cuboctahedra, edges with nine equivalent CuCu6Ni3Au3 cuboctahedra, faces with six equivalent NiCu3Ni6Au3 cuboctahedra, faces with six equivalent AuCu3Ni3Au6 cuboctahedra, and faces with six equivalent CuCu6Ni3Au3 cuboctahedra. All Ni–Ni bond lengths are 2.75 Å. All Ni–Au bond lengths are 2.71 Å. All Ni–Cu bond lengths are 2.48 Å. Au is bonded to three equivalent Ni, six equivalent Au, and three equivalent Cu atoms to form distorted AuCu3Ni3Au6 cuboctahedra that share corners with three equivalent NiCu3Ni6Au3 cuboctahedra, corners with three equivalent CuCu6Ni3Au3 cuboctahedra, corners with six equivalent AuCu3Ni3Au6 cuboctahedra, edges with six equivalent AuCu3Ni3Au6 cuboctahedra, edges with nine equivalent NiCu3Ni6Au3 cuboctahedra, edges with nine equivalent CuCu6Ni3Au3 cuboctahedra, faces with six equivalent NiCu3Ni6Au3 cuboctahedra, faces with six equivalent AuCu3Ni3Au6 cuboctahedra, and faces with six equivalent CuCu6Ni3Au3 cuboctahedra. All Au–Au bond lengths are 2.75 Å. All Au–Cu bond lengths are 2.74 Å. Cu is bonded to three equivalent Ni, three equivalent Au, and six equivalent Cu atoms to form distorted CuCu6Ni3Au3 cuboctahedra that share corners with three equivalent NiCu3Ni6Au3 cuboctahedra, corners with three equivalent AuCu3Ni3Au6 cuboctahedra, corners with six equivalent CuCu6Ni3Au3 cuboctahedra, edges with six equivalent CuCu6Ni3Au3 cuboctahedra, edges with nine equivalent NiCu3Ni6Au3 cuboctahedra, edges with nine equivalent AuCu3Ni3Au6 cuboctahedra, faces with six equivalent NiCu3Ni6Au3 cuboctahedra, faces with six equivalent AuCu3Ni3Au6 cuboctahedra, and faces with six equivalent CuCu6Ni3Au3 cuboctahedra. All Cu–Cu bond lengths are 2.75 Å.
DOI: 10.17188/1695423
title: Materials Data on SrLaGaCuO5 by Materials Project

description: SrLaCuGaO5 crystallizes in the monoclinic Cm 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 2.50–3.21 Å. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.95 Å. Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four equivalent CuO6 octahedra and corners with two GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 4–5°. There are a spread of Cu–O bond distances ranging from 1.94–2.59 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with two equivalent CuO6 octahedra and corners with two equivalent GaO4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of Ga–O bond distances ranging from 1.84–1.93 Å. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with two equivalent CuO6 octahedra and corners with two equivalent GaO4 tetrahedra. The corner-sharing octahedral tilt angles are 31°. There are a spread of Ga–O bond distances ranging from 1.84–1.96 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent La3+ and two Ga3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two Ga3+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one La3+, one Cu2+, and one Ga3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Sr2+, two equivalent La3+, one Cu2+, and one Ga3+ atom. In the fifth O2- site, O2- is bonded to two equivalent Sr2+, two equivalent La3+, and two equivalent Cu2+ atoms to form a mixture of distorted edge, face, and corner-sharing OSr2La2Cu2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the sixth O2- site, O2- is bonded to two equivalent Sr2+, two equivalent La3+, and two equivalent Cu2+ atoms to form a mixture of distorted edge, face, and corner-sharing OSr2La2Cu2 octahedra. The corner-sharing octahedral tilt angles are 1°.
DOI: 10.17188/1695424
title: Materials Data on NaHo2F7 by Materials Project

description: NaHo2F7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Na–F bond distances ranging from 2.32–2.53 Å. There are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Ho–F bond distances ranging from 2.09–2.57 Å. In the second Ho3+ site, Ho3+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Ho–F bond distances ranging from 2.11–2.50 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one Ho3+ atom. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three Ho3+ atoms. In the third F1- site, F1- is bonded in a linear geometry to two Ho3+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Na1+ and two equivalent Ho3+ atoms. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to one Na1+ and two equivalent Ho3+ atoms. In the sixth F1- site, F1- is bonded in a 2-coordinate geometry to three Ho3+ atoms. In the seventh F1- site, F1- is bonded in a trigonal non-coplanar geometry to two equivalent Na1+ and one Ho3+ atom.
DOI: 10.17188/1695425
title: Materials Data on Na7Li3V10O30 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: 10.17188/1695426
title: Materials Data on CoAsPd by Materials Project

description: CoPdAs is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Co1+ is bonded to five equivalent As3- atoms to form a mixture of distorted corner and edge-sharing CoAs5 square pyramids. There are one shorter (2.22 Å) and four longer (2.69 Å) Co–As bond lengths. Pd2+ is bonded in a 8-coordinate geometry to four equivalent Pd2+ and four equivalent As3- atoms. All Pd–Pd bond lengths are 2.64 Å. All Pd–As bond lengths are 2.58 Å. As3- is bonded in a 1-coordinate geometry to five equivalent Co1+ and four equivalent Pd2+ atoms.
DOI: 10.17188/1695427
title: Materials Data on LiFeF3 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: 10.17188/1695428
title: Materials Data on RbNiO2 by Materials Project

description: RbNiO2 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Rb1+ is bonded in a 12-coordinate geometry to twelve equivalent O2- atoms. All Rb–O bond lengths are 3.51 Å. Ni3+ is bonded to four equivalent O2- atoms to form corner-sharing NiO4 tetrahedra. All Ni–O bond lengths are 1.83 Å. O2- is bonded in a linear geometry to six equivalent Rb1+ and two equivalent Ni3+ atoms.
DOI: 10.17188/1695429
title: Materials Data on Co3TeO8 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: 10.17188/1695430
title: Materials Data on Li7Mo4P9O32 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: 10.17188/1695431
title: Materials Data on KH3CO6 by Materials Project

description: KCH3O6 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. K is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of K–O bond distances ranging from 2.81–3.22 Å. C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.25–1.40 Å. There are three inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.01 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. There are six inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to two equivalent K and one H atom. In the second O site, O is bonded in a distorted single-bond geometry to one K and one C atom. In the third O site, O is bonded in a distorted single-bond geometry to two equivalent K and one C atom. In the fourth O site, O is bonded in a single-bond geometry to one K and one H atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one K and one C atom. In the sixth O site, O is bonded in a single-bond geometry to two equivalent K and one H atom.
DOI: 10.17188/1695432
title: Materials Data on InPd3 by Materials Project

description: Pd3In crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 12-coordinate geometry to three equivalent Pd and three equivalent In atoms. All Pd–Pd bond lengths are 2.81 Å. All Pd–In bond lengths are 2.75 Å. In the second Pd site, Pd is bonded to twelve Pd atoms to form a mixture of corner, edge, and face-sharing PdPd12 cuboctahedra. There are two shorter (3.01 Å) and four longer (3.02 Å) Pd–Pd bond lengths. In is bonded in a 12-coordinate geometry to six equivalent Pd atoms.
DOI: 10.17188/1695433
title: Materials Data on MoPCl5O3 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: 10.17188/1695434
title: Materials Data on MgScPt2 by Materials Project

description: MgScPt2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg2+ is bonded in a body-centered cubic geometry to eight equivalent Pt2- atoms. All Mg–Pt bond lengths are 2.81 Å. Sc2+ is bonded in a body-centered cubic geometry to eight equivalent Pt2- atoms. All Sc–Pt bond lengths are 2.81 Å. Pt2- is bonded in a body-centered cubic geometry to four equivalent Mg2+ and four equivalent Sc2+ atoms.
DOI: 10.17188/1695435
title: Materials Data on Ti3Ir2 by Materials Project

description: Ti3Ir2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are four inequivalent Ti sites. In the first Ti site, Ti is bonded in a 8-coordinate geometry to four equivalent Ti and four equivalent Ir atoms. All Ti–Ti bond lengths are 2.78 Å. All Ti–Ir bond lengths are 2.71 Å. In the second Ti site, Ti is bonded in a body-centered cubic geometry to eight Ir atoms. All Ti–Ir bond lengths are 2.69 Å. In the third Ti site, Ti is bonded in a body-centered cubic geometry to eight equivalent Ir atoms. All Ti–Ir bond lengths are 2.72 Å. In the fourth Ti site, Ti is bonded in a 8-coordinate geometry to twelve Ti and two equivalent Ir atoms. All Ti–Ti bond lengths are 3.11 Å. Both Ti–Ir bond lengths are 3.29 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a body-centered cubic geometry to nine Ti atoms. In the second Ir site, Ir is bonded in a body-centered cubic geometry to eight Ti atoms.
DOI: 10.17188/1695436
title: Materials Data on K3AsS4 by Materials Project

description: K3AsS4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.23–3.60 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.19–3.58 Å. In the third K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.21–3.88 Å. As5+ is bonded in a tetrahedral geometry to four S2- atoms. There are two shorter (2.19 Å) and two longer (2.20 Å) As–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to five K1+ and one As5+ atom to form edge-sharing SK5As octahedra. In the second S2- site, S2- is bonded in a 1-coordinate geometry to five K1+ and one As5+ atom. In the third S2- site, S2- is bonded in a 7-coordinate geometry to six K1+ and one As5+ atom. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to five K1+ and one As5+ atom.
DOI: 10.17188/1695437
title: Materials Data on Fe2C by Materials Project

description: Fe2C crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded in a 3-coordinate geometry to three equivalent C4- atoms. There is two shorter (1.94 Å) and one longer (1.98 Å) Fe–C bond length. In the second Fe2+ site, Fe2+ is bonded in a 4-coordinate geometry to four equivalent C4- atoms. There are two shorter (2.06 Å) and two longer (2.17 Å) Fe–C bond lengths. C4- is bonded in a 7-coordinate geometry to seven Fe2+ atoms.
DOI: 10.17188/1695438
title: Materials Data on MgTiInS4 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: 10.17188/1695439
title: Materials Data on CeNd3 by Materials Project

description: Nd3Ce is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Nd is bonded to eight equivalent Nd and four equivalent Ce atoms to form NdCe4Nd8 cuboctahedra that share corners with twelve equivalent NdCe4Nd8 cuboctahedra, edges with eight equivalent CeNd12 cuboctahedra, edges with sixteen equivalent NdCe4Nd8 cuboctahedra, faces with four equivalent CeNd12 cuboctahedra, and faces with fourteen equivalent NdCe4Nd8 cuboctahedra. All Nd–Nd bond lengths are 3.63 Å. All Nd–Ce bond lengths are 3.63 Å. Ce is bonded to twelve equivalent Nd atoms to form CeNd12 cuboctahedra that share corners with twelve equivalent CeNd12 cuboctahedra, edges with twenty-four equivalent NdCe4Nd8 cuboctahedra, faces with six equivalent CeNd12 cuboctahedra, and faces with twelve equivalent NdCe4Nd8 cuboctahedra.
DOI: 10.17188/1695440
title: Materials Data on Cs2YTlI6 by Materials Project

description: Cs2YTlI6 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 I1- atoms to form CsI12 cuboctahedra that share corners with twelve equivalent CsI12 cuboctahedra, faces with six equivalent CsI12 cuboctahedra, faces with four equivalent YI6 octahedra, and faces with four equivalent TlI6 octahedra. All Cs–I bond lengths are 4.54 Å. Y3+ is bonded to six equivalent I1- atoms to form YI6 octahedra that share corners with six equivalent TlI6 octahedra and faces with eight equivalent CsI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Y–I bond lengths are 3.03 Å. Tl1+ is bonded to six equivalent I1- atoms to form TlI6 octahedra that share corners with six equivalent YI6 octahedra and faces with eight equivalent CsI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Tl–I bond lengths are 3.39 Å. I1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Y3+, and one Tl1+ atom.
DOI: 10.17188/1695441
title: Materials Data on Li2VPO5 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: 10.17188/1695442
title: Materials Data on Ca(InCu)6 by Materials Project

description: Ca(CuIn)6 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Ca is bonded in a 8-coordinate geometry to twelve Cu and eight In atoms. There are four shorter (3.54 Å) and eight longer (3.56 Å) Ca–Cu bond lengths. There are a spread of Ca–In bond distances ranging from 3.12–3.27 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to two equivalent Ca, four Cu, and six In atoms to form a mixture of distorted face, edge, and corner-sharing CuCa2In6Cu4 cuboctahedra. There are two shorter (2.71 Å) and two longer (2.78 Å) Cu–Cu bond lengths. There are two shorter (2.76 Å) and four longer (2.83 Å) Cu–In bond lengths. In the second Cu site, Cu is bonded to two equivalent Ca, four equivalent Cu, and six In atoms to form a mixture of distorted face, edge, and corner-sharing CuCa2In6Cu4 cuboctahedra. There are a spread of Cu–In bond distances ranging from 2.77–2.94 Å. There are three inequivalent In sites. In the first In site, In is bonded in a 8-coordinate geometry to one Ca, six Cu, and one In atom. The In–In bond length is 2.98 Å. In the second In site, In is bonded in a 10-coordinate geometry to one Ca and six Cu atoms. In the third In site, In is bonded in a 8-coordinate geometry to two equivalent Ca and six Cu atoms.
DOI: 10.17188/1695443
title: Materials Data on Sm2(SO4)3 by Materials Project

description: Sm2(SO4)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Sm3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sm–O bond distances ranging from 2.36–2.76 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.46–1.52 Å. In the second S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.48 Å) and two longer (1.50 Å) S–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sm3+ and one S6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Sm3+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Sm3+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sm3+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Sm3+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sm3+ and one S6+ atom.
DOI: 10.17188/1695444
title: Materials Data on H18AuN6Cl by Materials Project

description: (AuN2H6)2(NH3)8Cl2 is Ammonia-derived structured and crystallizes in the orthorhombic Pbcn space group. The structure is zero-dimensional and consists of sixteen ammonia molecules, four hydrochloric acid molecules, and four AuN2H6 clusters. In each AuN2H6 cluster, Au1+ is bonded in a linear geometry to two equivalent N3- atoms. Both Au–N bond lengths are 2.06 Å. N3- is bonded in a distorted trigonal non-coplanar geometry to one Au1+ and three H1+ atoms. There are a spread of N–H bond distances ranging from 1.02–1.05 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom.
DOI: 10.17188/1695445
title: Materials Data on Ag3AuSeS by Materials Project

description: Ag3AuSeS crystallizes in the cubic I2_13 space group. The structure is three-dimensional. Au1+ is bonded in a 8-coordinate geometry to six Ag1+, one Se2-, and one S2- atom. There are three shorter (3.06 Å) and three longer (3.13 Å) Au–Ag bond lengths. The Au–Se bond length is 2.50 Å. The Au–S bond length is 2.37 Å. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to two equivalent Au1+, two equivalent Se2-, and two equivalent S2- atoms. Both Ag–Se bond lengths are 2.91 Å. Both Ag–S bond lengths are 2.71 Å. In the second Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to two equivalent Au1+, two equivalent Se2-, and two equivalent S2- atoms. Both Ag–Se bond lengths are 2.73 Å. Both Ag–S bond lengths are 2.88 Å. Se2- is bonded in a 7-coordinate geometry to one Au1+ and six Ag1+ atoms. S2- is bonded in a 7-coordinate geometry to one Au1+ and six Ag1+ atoms.
DOI: 10.17188/1695446
title: Materials Data on Li5Mn2(PO4)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