cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1747582
title: Materials Data on KSi2HO5 by Materials Project

description: KHSi2O5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to eight O2- atoms to form distorted KO8 hexagonal bipyramids that share corners with four equivalent SiO4 tetrahedra and edges with four equivalent SiO4 tetrahedra. There are four shorter (2.86 Å) and four longer (3.06 Å) K–O bond lengths. In the second K1+ site, K1+ is bonded to eight O2- atoms to form distorted KO8 hexagonal bipyramids that share corners with four equivalent SiO4 tetrahedra and edges with four equivalent SiO4 tetrahedra. There are four shorter (2.94 Å) and four longer (3.08 Å) K–O bond lengths. In the third K1+ site, K1+ is bonded in a 6-coordinate geometry to two equivalent O2- atoms. Both K–O bond lengths are 2.73 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one KO8 hexagonal bipyramid, corners with three SiO4 tetrahedra, and an edgeedge with one KO8 hexagonal bipyramid. There are a spread of Si–O bond distances ranging from 1.59–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one KO8 hexagonal bipyramid, corners with three SiO4 tetrahedra, and an edgeedge with one KO8 hexagonal bipyramid. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.10 Å) and one longer (1.36 Å) H–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+, one Si4+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Si4+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two Si4+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one K1+ and two Si4+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms.
DOI: 10.17188/1747583
title: Materials Data on ZnSnAs2 by Materials Project

description: ZnSnAs2 is Chalcopyrite-like structured and crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Zn2+ is bonded to four equivalent As3- atoms to form ZnAs4 tetrahedra that share corners with four equivalent ZnAs4 tetrahedra and corners with eight equivalent SnAs4 tetrahedra. All Zn–As bond lengths are 2.49 Å. Sn4+ is bonded to four equivalent As3- atoms to form SnAs4 tetrahedra that share corners with four equivalent SnAs4 tetrahedra and corners with eight equivalent ZnAs4 tetrahedra. All Sn–As bond lengths are 2.66 Å. As3- is bonded to two equivalent Zn2+ and two equivalent Sn4+ atoms to form corner-sharing AsZn2Sn2 tetrahedra.
DOI: 10.17188/1747584
title: Materials Data on Nb2B2Os by Materials Project

description: Nb2OsB2 is Tungsten boride-derived structured and crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. Nb4+ is bonded in a 10-coordinate geometry to four equivalent Os2- and six equivalent B3- atoms. There are two shorter (2.74 Å) and two longer (2.85 Å) Nb–Os bond lengths. There are a spread of Nb–B bond distances ranging from 2.42–2.49 Å. Os2- is bonded in a 12-coordinate geometry to eight equivalent Nb4+ and four equivalent B3- atoms. All Os–B bond lengths are 2.40 Å. B3- is bonded in a 9-coordinate geometry to six equivalent Nb4+, two equivalent Os2-, and one B3- atom. The B–B bond length is 1.90 Å.
DOI: 10.17188/1747585
title: Materials Data on Sr2IrN3 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: 10.17188/1747588
title: Materials Data on Fe5O7F3 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: 10.17188/1747589
title: Materials Data on ZrU4O10 by Materials Project

description: U4ZrO10 is Fluorite-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent U4+ sites. In the first U4+ site, U4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.33–2.35 Å. In the second U4+ site, U4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are six shorter (2.33 Å) and two longer (2.35 Å) U–O bond lengths. Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.22 Å) and six longer (2.30 Å) Zr–O bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent U4+ and one Zr4+ atom to form OZrU3 tetrahedra that share corners with sixteen OU4 tetrahedra and edges with six OZr3U tetrahedra. In the second O2- site, O2- is bonded to four equivalent U4+ atoms to form a mixture of edge and corner-sharing OU4 tetrahedra. In the third O2- site, O2- is bonded to four U4+ atoms to form a mixture of edge and corner-sharing OU4 tetrahedra. In the fourth O2- site, O2- is bonded to one U4+ and three equivalent Zr4+ atoms to form OZr3U tetrahedra that share corners with sixteen OU4 tetrahedra and edges with six OZr3U tetrahedra. In the fifth O2- site, O2- is bonded to four U4+ atoms to form a mixture of edge and corner-sharing OU4 tetrahedra.
DOI: 10.17188/1747590
title: Materials Data on Ca3B4(H4O)3 by Materials Project

description: Ca3B4(H4O)3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to six H1+ and three O2- atoms. There are a spread of Ca–H bond distances ranging from 2.52–2.60 Å. There are one shorter (2.31 Å) and two longer (2.42 Å) Ca–O bond lengths. In the second Ca2+ site, Ca2+ is bonded in a 4-coordinate geometry to eight H1+ and three O2- atoms. There are a spread of Ca–H bond distances ranging from 2.41–2.69 Å. There are a spread of Ca–O bond distances ranging from 2.31–2.45 Å. There are three inequivalent B3- sites. In the first B3- site, B3- is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.39 Å. In the second B3- site, B3- is bonded in a tetrahedral geometry to four H1+ atoms. There is three shorter (1.22 Å) and one longer (1.23 Å) B–H bond length. In the third B3- site, B3- is bonded in a tetrahedral geometry to four H1+ atoms. There is two shorter (1.22 Å) and two longer (1.23 Å) B–H bond length. There are seven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two equivalent Ca2+ and one B3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to two equivalent Ca2+ and one B3- atom. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to one Ca2+ and one B3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to two Ca2+ and one B3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to two Ca2+ and one B3- atom. In the sixth H1+ site, H1+ is bonded in a distorted single-bond geometry to two Ca2+ and one B3- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to two equivalent Ca2+ and one B3- atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Ca2+ and one B3- atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Ca2+ and one B3- atom.
DOI: 10.17188/1747591
title: Materials Data on Tb2SeOF2 by Materials Project

description: Tb2SeOF2 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are two inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded in a 4-coordinate geometry to four equivalent Se2-, three equivalent O2-, and one F1- atom. There are two shorter (3.05 Å) and two longer (3.06 Å) Tb–Se bond lengths. There are one shorter (2.27 Å) and two longer (2.29 Å) Tb–O bond lengths. The Tb–F bond length is 2.44 Å. In the second Tb3+ site, Tb3+ is bonded in a 7-coordinate geometry to two equivalent Se2-, one O2-, and six F1- atoms. Both Tb–Se bond lengths are 3.07 Å. The Tb–O bond length is 2.28 Å. There are a spread of Tb–F bond distances ranging from 2.37–2.44 Å. Se2- is bonded in a 6-coordinate geometry to six Tb3+ atoms. O2- is bonded to four Tb3+ atoms to form distorted OTb4 tetrahedra that share corners with two equivalent OTb4 tetrahedra, corners with two equivalent FTb4 tetrahedra, edges with two equivalent OTb4 tetrahedra, and edges with two equivalent FTb4 tetrahedra. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal non-coplanar geometry to three equivalent Tb3+ atoms. In the second F1- site, F1- is bonded to four Tb3+ atoms to form distorted FTb4 tetrahedra that share corners with two equivalent OTb4 tetrahedra, corners with six equivalent FTb4 tetrahedra, and edges with two equivalent OTb4 tetrahedra.
DOI: 10.17188/1747593
title: Materials Data on LiNi(PO3)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: 10.17188/1747594
title: Materials Data on Ca8Ti3Mn5O23 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: 10.17188/1747595
title: Materials Data on V3Cu by Materials Project

description: V3Cu is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent V sites. In the first V site, V is bonded to eight V and four equivalent Cu atoms to form VV8Cu4 cuboctahedra that share corners with twelve equivalent VV8Cu4 cuboctahedra, edges with eight equivalent CuV12 cuboctahedra, edges with sixteen VV8Cu4 cuboctahedra, faces with four equivalent CuV12 cuboctahedra, and faces with fourteen VV8Cu4 cuboctahedra. There are four shorter (2.61 Å) and four longer (2.68 Å) V–V bond lengths. All V–Cu bond lengths are 2.68 Å. In the second V site, V is bonded to eight equivalent V and four equivalent Cu atoms to form distorted VV8Cu4 cuboctahedra that share corners with four equivalent VV8Cu4 cuboctahedra, corners with eight equivalent CuV12 cuboctahedra, edges with twenty-four VV8Cu4 cuboctahedra, faces with six equivalent CuV12 cuboctahedra, and faces with twelve VV8Cu4 cuboctahedra. All V–Cu bond lengths are 2.61 Å. Cu is bonded to twelve V atoms to form CuV12 cuboctahedra that share corners with four equivalent CuV12 cuboctahedra, corners with eight equivalent VV8Cu4 cuboctahedra, edges with eight equivalent CuV12 cuboctahedra, edges with sixteen equivalent VV8Cu4 cuboctahedra, faces with four equivalent CuV12 cuboctahedra, and faces with fourteen VV8Cu4 cuboctahedra.
DOI: 10.17188/1747596
title: Materials Data on HoCuGe by Materials Project

description: HoCuGe is hexagonal omega structure-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Ho is bonded to six equivalent Cu and six equivalent Ge atoms to form a mixture of edge and face-sharing HoCu6Ge6 cuboctahedra. All Ho–Cu bond lengths are 3.05 Å. All Ho–Ge bond lengths are 3.05 Å. Cu is bonded in a 9-coordinate geometry to six equivalent Ho and three equivalent Ge atoms. All Cu–Ge bond lengths are 2.43 Å. Ge is bonded in a 9-coordinate geometry to six equivalent Ho and three equivalent Cu atoms.
DOI: 10.17188/1747598
title: Materials Data on Cu3MoSO9 by Materials Project

description: MoCu3SO9 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four CuO6 octahedra and corners with two equivalent CuO5 square pyramids. The corner-sharing octahedra tilt angles range from 3–59°. There are a spread of Mo–O bond distances ranging from 1.76–1.83 Å. There are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent MoO4 tetrahedra, corners with three equivalent SO4 tetrahedra, edges with two equivalent CuO6 octahedra, and an edgeedge with one CuO5 square pyramid. There are a spread of Cu–O bond distances ranging from 1.88–2.29 Å. In the second Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share corners with two equivalent MoO4 tetrahedra, corners with two equivalent SO4 tetrahedra, and edges with three CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.95–2.56 Å. In the third Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with two equivalent MoO4 tetrahedra, corners with two equivalent SO4 tetrahedra, edges with two equivalent CuO6 octahedra, and edges with two equivalent CuO5 square pyramids. The corner-sharing octahedral tilt angles are 51°. There are a spread of Cu–O bond distances ranging from 1.91–2.31 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with five CuO6 octahedra and corners with two equivalent CuO5 square pyramids. The corner-sharing octahedra tilt angles range from 46–56°. There is two shorter (1.48 Å) and two longer (1.50 Å) S–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Cu2+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Cu2+ and one S6+ atom. In the third O2- site, O2- is bonded in a linear geometry to one Mo6+ and one Cu2+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Cu2+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Cu2+ and one S6+ atom. In the sixth O2- site, O2- is bonded to four Cu2+ atoms to form corner-sharing OCu4 tetrahedra. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Mo6+ and two Cu2+ atoms.
DOI: 10.17188/1747600
title: Materials Data on NdRu2 by Materials Project

description: NdRu2 is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Nd is bonded in a 12-coordinate geometry to twelve Ru atoms. There are a spread of Nd–Ru bond distances ranging from 3.14–3.27 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded to six equivalent Nd and six equivalent Ru atoms to form a mixture of face, edge, and corner-sharing RuNd6Ru6 cuboctahedra. All Ru–Ru bond lengths are 2.78 Å. In the second Ru site, Ru is bonded to six equivalent Nd and six Ru atoms to form a mixture of face, edge, and corner-sharing RuNd6Ru6 cuboctahedra. There are two shorter (2.61 Å) and two longer (2.72 Å) Ru–Ru bond lengths.
DOI: 10.17188/1747601
title: Materials Data on Rb2TlAuCl6 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: 10.17188/1747602
title: Materials Data on Mn2GaNi by Materials Project

description: Mn2NiGa crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. there are two inequivalent Mn sites. In the first Mn site, Mn is bonded to four equivalent Mn, four equivalent Ni, and four equivalent Ga atoms to form distorted MnMn4Ga4Ni4 cuboctahedra that share corners with four equivalent MnMn4Ga4Ni4 cuboctahedra, corners with eight equivalent GaMn8Ni4 cuboctahedra, edges with eight equivalent NiMn8Ga4 cuboctahedra, edges with sixteen MnMn4Ga4Ni4 cuboctahedra, faces with four equivalent NiMn8Ga4 cuboctahedra, faces with six equivalent GaMn8Ni4 cuboctahedra, and faces with eight MnMn4Ga4Ni4 cuboctahedra. All Mn–Mn bond lengths are 2.57 Å. All Mn–Ni bond lengths are 2.57 Å. All Mn–Ga bond lengths are 2.69 Å. In the second Mn site, Mn is bonded to four equivalent Mn, four equivalent Ni, and four equivalent Ga atoms to form MnMn4Ga4Ni4 cuboctahedra that share corners with four equivalent MnMn4Ga4Ni4 cuboctahedra, corners with eight equivalent NiMn8Ga4 cuboctahedra, edges with eight equivalent GaMn8Ni4 cuboctahedra, edges with sixteen MnMn4Ga4Ni4 cuboctahedra, faces with four equivalent GaMn8Ni4 cuboctahedra, faces with six equivalent NiMn8Ga4 cuboctahedra, and faces with eight MnMn4Ga4Ni4 cuboctahedra. All Mn–Ni bond lengths are 2.69 Å. All Mn–Ga bond lengths are 2.57 Å. Ni is bonded to eight Mn and four equivalent Ga atoms to form NiMn8Ga4 cuboctahedra that share corners with four equivalent NiMn8Ga4 cuboctahedra, corners with eight equivalent MnMn4Ga4Ni4 cuboctahedra, edges with eight equivalent MnMn4Ga4Ni4 cuboctahedra, edges with eight equivalent NiMn8Ga4 cuboctahedra, edges with eight equivalent GaMn8Ni4 cuboctahedra, faces with four equivalent NiMn8Ga4 cuboctahedra, faces with four equivalent GaMn8Ni4 cuboctahedra, and faces with ten MnMn4Ga4Ni4 cuboctahedra. All Ni–Ga bond lengths are 2.57 Å. Ga is bonded to eight Mn and four equivalent Ni atoms to form GaMn8Ni4 cuboctahedra that share corners with four equivalent GaMn8Ni4 cuboctahedra, corners with eight equivalent MnMn4Ga4Ni4 cuboctahedra, edges with eight equivalent MnMn4Ga4Ni4 cuboctahedra, edges with eight equivalent NiMn8Ga4 cuboctahedra, edges with eight equivalent GaMn8Ni4 cuboctahedra, faces with four equivalent NiMn8Ga4 cuboctahedra, faces with four equivalent GaMn8Ni4 cuboctahedra, and faces with ten MnMn4Ga4Ni4 cuboctahedra.
DOI: 10.17188/1747604
title: Materials Data on TeC4Se4(N4Cl)2 by Materials Project

description: C4TeSe4(N4Cl)2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one C4TeSe4(N4Cl)2 ribbon oriented in the (1, 0, 0) direction. there are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to two N+1.25- and one Cl1- atom. There is one shorter (1.34 Å) and one longer (1.35 Å) C–N bond length. The C–Cl bond length is 1.70 Å. In the second C4+ site, C4+ is bonded in a linear geometry to two N+1.25- atoms. Both C–N bond lengths are 1.24 Å. There are four inequivalent N+1.25- sites. In the first N+1.25- site, N+1.25- is bonded in a distorted single-bond geometry to one C4+ and two Se2- atoms. There are one shorter (1.93 Å) and one longer (3.36 Å) N–Se bond lengths. In the second N+1.25- site, N+1.25- is bonded in a distorted L-shaped geometry to one C4+ and one Se2- atom. The N–Se bond length is 1.93 Å. In the third N+1.25- site, N+1.25- is bonded in a distorted single-bond geometry to one C4+ and one Se2- atom. The N–Se bond length is 2.88 Å. In the fourth N+1.25- site, N+1.25- is bonded in a single-bond geometry to one C4+ atom. Te4+ is bonded to six Se2- atoms to form distorted edge-sharing TeSe6 octahedra. There are a spread of Te–Se bond distances ranging from 2.84–3.00 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to two N+1.25- and one Te4+ atom. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to two N+1.25-, two equivalent Te4+, and one Se2- atom. The Se–Se bond length is 2.31 Å. Cl1- is bonded in a single-bond geometry to one C4+ atom.
DOI: 10.17188/1747605
title: Materials Data on CeIn4Ni by Materials Project

description: CeNiIn4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ce is bonded in a 9-coordinate geometry to two equivalent Ni and thirteen In atoms. Both Ce–Ni bond lengths are 3.48 Å. There are a spread of Ce–In bond distances ranging from 3.22–3.67 Å. Ni is bonded in a 9-coordinate geometry to two equivalent Ce and seven In atoms. There are a spread of Ni–In bond distances ranging from 2.55–2.76 Å. There are three inequivalent In sites. In the first In site, In is bonded in a 10-coordinate geometry to four equivalent Ce and six In atoms. There are four shorter (3.14 Å) and two longer (3.19 Å) In–In bond lengths. In the second In site, In is bonded in a 2-coordinate geometry to three equivalent Ce, one Ni, and four equivalent In atoms. In the third In site, In is bonded in a 12-coordinate geometry to three equivalent Ce, three equivalent Ni, and one In atom.
DOI: 10.17188/1747606
title: Materials Data on Sc2Mn12P7 by Materials Project

description: Sc2Mn12P7 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are two inequivalent Sc sites. In the first Sc site, Sc is bonded in a 6-coordinate geometry to six equivalent P atoms. All Sc–P bond lengths are 2.74 Å. In the second Sc site, Sc is bonded in a 12-coordinate geometry to six equivalent P atoms. All Sc–P bond lengths are 2.75 Å. There are four inequivalent Mn sites. In the first Mn site, Mn is bonded to four P atoms to form a mixture of edge and corner-sharing MnP4 tetrahedra. There are a spread of Mn–P bond distances ranging from 2.27–2.33 Å. In the second Mn site, Mn is bonded to four P atoms to form a mixture of distorted edge and corner-sharing MnP4 tetrahedra. There are a spread of Mn–P bond distances ranging from 2.24–2.35 Å. In the third Mn site, Mn is bonded to four P atoms to form a mixture of edge and corner-sharing MnP4 tetrahedra. There are a spread of Mn–P bond distances ranging from 2.28–2.33 Å. In the fourth Mn site, Mn is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Mn–P bond distances ranging from 2.44–2.55 Å. There are three inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to two equivalent Sc and seven Mn atoms. In the second P site, P is bonded in a 9-coordinate geometry to two equivalent Sc and seven Mn atoms. In the third P site, P is bonded in a 9-coordinate geometry to nine Mn atoms.
DOI: 10.17188/1747608
title: Materials Data on K6ReN4 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