cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1679274
title: Materials Data on Tl2NiF4 by Materials Project

description: NiTl2F4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ni2+ is bonded to six F1- atoms to form corner-sharing NiF6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.02 Å) and four longer (2.06 Å) Ni–F bond lengths. Tl1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Tl–F bond distances ranging from 2.89–2.95 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted linear geometry to two equivalent Ni2+ and four equivalent Tl1+ atoms. In the second F1- site, F1- is bonded to one Ni2+ and five equivalent Tl1+ atoms to form a mixture of distorted edge and corner-sharing FTl5Ni octahedra. The corner-sharing octahedra tilt angles range from 0–4°.
DOI: 10.17188/1679275
title: Materials Data on Ba3Ir2(NO2)12 by Materials Project

description: Ba3(N5O12)2(IrN)2 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional and consists of two IrN clusters and one Ba3(N5O12)2 framework. In each IrN cluster, Ir4+ is bonded in a single-bond geometry to one N+2.83+ atom. The Ir–N bond length is 1.68 Å. N+2.83+ is bonded in a single-bond geometry to one Ir4+ atom. In the Ba3(N5O12)2 framework, there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are four shorter (2.92 Å) and eight longer (3.10 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded to eight equivalent O2- atoms to form edge-sharing BaO8 hexagonal bipyramids. All Ba–O bond lengths are 2.89 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form edge-sharing BaO12 cuboctahedra. There are four shorter (2.86 Å) and eight longer (2.96 Å) Ba–O bond lengths. There are two inequivalent N+2.83+ sites. In the first N+2.83+ site, N+2.83+ is bonded in a distorted trigonal pyramidal geometry to four equivalent O2- atoms. All N–O bond lengths are 1.95 Å. In the second N+2.83+ site, N+2.83+ is bonded in a water-like geometry to two O2- atoms. There is one shorter (1.29 Å) and one longer (1.52 Å) N–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+ and two N+2.83+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Ba2+ and one O2- atom. The O–O bond length is 1.32 Å. In the third O2- site, O2- is bonded in an L-shaped geometry to two equivalent N+2.83+ atoms. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to two Ba2+ and one O2- atom. The O–O bond length is 1.31 Å.
DOI: 10.17188/1679276
title: Materials Data on LiCrCoO4 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: 10.17188/1679277
title: Materials Data on Co2Ge by Materials Project

description: Co2Ge is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Co sites. In the first Co site, Co is bonded in a 4-coordinate geometry to six equivalent Co and five equivalent Ge atoms. There are a spread of Co–Co bond distances ranging from 2.57–2.73 Å. There are a spread of Co–Ge bond distances ranging from 2.35–2.72 Å. In the second Co site, Co is bonded in a 5-coordinate geometry to eight Co and five equivalent Ge atoms. Both Co–Co bond lengths are 2.57 Å. There are a spread of Co–Ge bond distances ranging from 2.41–2.62 Å. Ge is bonded in a 10-coordinate geometry to ten Co atoms.
DOI: 10.17188/1679280
title: Materials Data on Ru2SeS3 by Materials Project

description: Ru2SeS3 is Pyrite-derived structured and crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Ru4+ sites. In the first Ru4+ site, Ru4+ is bonded to one Se2- and five S2- atoms to form RuSeS5 octahedra that share corners with twelve RuSeS5 octahedra, a cornercorner with one SeRu3S tetrahedra, and corners with five SRu3Se tetrahedra. The corner-sharing octahedra tilt angles range from 63–66°. The Ru–Se bond length is 2.45 Å. There are a spread of Ru–S bond distances ranging from 2.36–2.41 Å. In the second Ru4+ site, Ru4+ is bonded to two equivalent Se2- and four S2- atoms to form RuSe2S4 octahedra that share corners with twelve RuSeS5 octahedra, corners with two equivalent SeRu3S tetrahedra, and corners with four SRu3Se tetrahedra. The corner-sharing octahedra tilt angles range from 63–66°. There are one shorter (2.44 Å) and one longer (2.45 Å) Ru–Se bond lengths. There are a spread of Ru–S bond distances ranging from 2.35–2.40 Å. Se2- is bonded to three Ru4+ and one S2- atom to form distorted SeRu3S tetrahedra that share corners with three RuSeS5 octahedra, corners with two equivalent SeRu3S tetrahedra, and corners with thirteen SRu3Se tetrahedra. The corner-sharing octahedra tilt angles range from 78–79°. The Se–S bond length is 2.33 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to three Ru4+ and one Se2- atom to form distorted SRu3Se tetrahedra that share corners with three RuSeS5 octahedra, corners with five equivalent SeRu3S tetrahedra, and corners with ten SRu3Se tetrahedra. The corner-sharing octahedra tilt angles range from 77–79°. In the second S2- site, S2- is bonded to three Ru4+ and one S2- atom to form distorted SRu3S tetrahedra that share corners with three RuSeS5 octahedra, corners with four equivalent SeRu3S tetrahedra, and corners with eleven SRu3Se tetrahedra. The corner-sharing octahedra tilt angles range from 77–78°. The S–S bond length is 2.27 Å. In the third S2- site, S2- is bonded to three Ru4+ and one S2- atom to form distorted SRu3S tetrahedra that share corners with three RuSeS5 octahedra, corners with four equivalent SeRu3S tetrahedra, and corners with eleven SRu3Se tetrahedra. The corner-sharing octahedra tilt angles range from 77–78°.
DOI: 10.17188/1679281
title: Materials Data on Ce5(Sn5Rh2)2 by Materials Project

description: Ce5Rh4Sn10 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are three inequivalent Ce sites. In the first Ce site, Ce is bonded in a 8-coordinate geometry to four equivalent Rh and twelve Sn atoms. All Ce–Rh bond lengths are 3.51 Å. There are eight shorter (3.24 Å) and four longer (3.56 Å) Ce–Sn bond lengths. In the second Ce site, Ce is bonded to four equivalent Rh and eight Sn atoms to form face-sharing CeSn8Rh4 cuboctahedra. All Ce–Rh bond lengths are 3.29 Å. There are two shorter (3.16 Å) and six longer (3.34 Å) Ce–Sn bond lengths. In the third Ce site, Ce is bonded in a 8-coordinate geometry to four equivalent Rh and ten Sn atoms. All Ce–Rh bond lengths are 3.65 Å. There are a spread of Ce–Sn bond distances ranging from 3.48–3.60 Å. Rh is bonded in a 10-coordinate geometry to five Ce and five Sn atoms. There are a spread of Rh–Sn bond distances ranging from 2.63–2.74 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to six Ce, two equivalent Rh, and one Sn atom. The Sn–Sn bond length is 2.74 Å. In the second Sn site, Sn is bonded in a 2-coordinate geometry to five Ce and two equivalent Rh atoms. In the third Sn site, Sn is bonded in a 2-coordinate geometry to four Ce and two equivalent Rh atoms.
DOI: 10.17188/1679282
title: Materials Data on TaP4(S2Cl)5 by Materials Project

description: TaCl5(P2S5)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two P2S5 clusters and one TaCl5 cluster. In each P2S5 cluster, there are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four S2- atoms to form corner-sharing PS4 tetrahedra. There are one shorter (1.92 Å) and three longer (2.12 Å) P–S bond lengths. In the second P5+ site, P5+ is bonded to four S2- atoms to form corner-sharing PS4 tetrahedra. There are one shorter (1.92 Å) and three longer (2.12 Å) P–S bond lengths. In the third P5+ site, P5+ is bonded to four S2- atoms to form corner-sharing PS4 tetrahedra. There are one shorter (1.92 Å) and three longer (2.12 Å) P–S bond lengths. In the fourth P5+ site, P5+ is bonded to four S2- atoms to form corner-sharing PS4 tetrahedra. There are one shorter (1.92 Å) and three longer (2.12 Å) P–S bond lengths. There are ten inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to two P5+ atoms. In the second S2- site, S2- is bonded in a single-bond geometry to one P5+ atom. In the third S2- site, S2- is bonded in a single-bond geometry to one P5+ atom. In the fourth S2- site, S2- is bonded in a single-bond geometry to one P5+ atom. In the fifth S2- site, S2- is bonded in a water-like geometry to two P5+ atoms. In the sixth S2- site, S2- is bonded in a water-like geometry to two P5+ atoms. In the seventh S2- site, S2- is bonded in a water-like geometry to two P5+ atoms. In the eighth S2- site, S2- is bonded in a water-like geometry to two P5+ atoms. In the ninth S2- site, S2- is bonded in a single-bond geometry to one P5+ atom. In the tenth S2- site, S2- is bonded in a water-like geometry to two P5+ atoms. In the TaCl5 cluster, Ta5+ is bonded to six Cl1- atoms to form edge-sharing TaCl6 octahedra. There are a spread of Ta–Cl bond distances ranging from 2.27–2.59 Å. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta5+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta5+ atom. In the fifth Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Ta5+ atoms.
DOI: 10.17188/1679283
title: Materials Data on LiTcH6O7 by Materials Project

description: Li(H2O)3TcO4 crystallizes in the hexagonal P6_3mc space group. The structure is one-dimensional and consists of two TcO4 clusters and one Li(H2O)3 ribbon oriented in the (0, 0, 1) direction. In each TcO4 cluster, Tc7+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.73 Å) and three longer (1.75 Å) Tc–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Tc7+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Tc7+ atom. In the Li(H2O)3 ribbon, Li1+ is bonded to six equivalent O2- atoms to form face-sharing LiO6 octahedra. All Li–O bond lengths are 2.18 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. O2- is bonded in a distorted water-like geometry to two equivalent Li1+ and two equivalent H1+ atoms.
DOI: 10.17188/1679284
title: Materials Data on MgCrH3(CO3)2 by Materials Project

description: (MgCrH2(CO3)2)2H2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two dihydrogen molecules and one MgCrH2(CO3)2 sheet oriented in the (1, 0, 0) direction. In the MgCrH2(CO3)2 sheet, Mg2+ is bonded in a 4-coordinate geometry to one H1+ and four O2- atoms. The Mg–H bond length is 2.44 Å. There are a spread of Mg–O bond distances ranging from 1.93–2.07 Å. Cr3+ is bonded in a distorted trigonal bipyramidal geometry to one H1+ and four O2- atoms. The Cr–H bond length is 1.65 Å. There are a spread of Cr–O bond distances ranging from 2.00–2.03 Å. There are two inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.27–1.34 Å. In the second C2+ site, C2+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.28 Å) and one longer (1.36 Å) C–O bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one Mg2+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one Cr3+ atom. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr3+ and one C2+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one Cr3+, and one C2+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one C2+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cr3+ and one C2+ atom. In the fifth O2- site, O2- is bonded in an L-shaped geometry to one Mg2+ and one C2+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to one Mg2+, one Cr3+, and one C2+ atom.
DOI: 10.17188/1679285
title: Materials Data on PrBiRh by Materials Project

description: PrRhBi crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Pr is bonded in a 1-coordinate geometry to six equivalent Rh and six equivalent Bi atoms. There are a spread of Pr–Rh bond distances ranging from 3.05–3.55 Å. There are a spread of Pr–Bi bond distances ranging from 3.32–3.43 Å. Rh is bonded in a 10-coordinate geometry to six equivalent Pr and four equivalent Bi atoms. There are a spread of Rh–Bi bond distances ranging from 2.78–2.97 Å. Bi is bonded in a 10-coordinate geometry to six equivalent Pr and four equivalent Rh atoms.
DOI: 10.17188/1679286
title: Materials Data on Tb3In5 by Materials Project

description: Tb3In5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded in a 9-coordinate geometry to nine In atoms. There are a spread of Tb–In bond distances ranging from 3.10–3.53 Å. In the second Tb site, Tb is bonded in a 10-coordinate geometry to ten In atoms. There are a spread of Tb–In bond distances ranging from 3.21–3.49 Å. There are three inequivalent In sites. In the first In site, In is bonded in a 5-coordinate geometry to five Tb and six In atoms. There are a spread of In–In bond distances ranging from 3.12–3.37 Å. In the second In site, In is bonded in a 6-coordinate geometry to six Tb and four In atoms. There are two shorter (3.04 Å) and one longer (3.22 Å) In–In bond lengths. In the third In site, In is bonded in a 10-coordinate geometry to six Tb and four In atoms.
DOI: 10.17188/1679287
title: Materials Data on Ce(ClO)3 by Materials Project

description: Ce(OCl)3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ce is bonded in a 1-coordinate geometry to three O and five Cl atoms. There are one shorter (2.04 Å) and two longer (2.38 Å) Ce–O bond lengths. There are a spread of Ce–Cl bond distances ranging from 2.79–2.98 Å. There are two inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Ce atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Ce and one Cl atom. The O–Cl bond length is 2.32 Å. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted trigonal planar geometry to one Ce and two equivalent O atoms. In the second Cl site, Cl is bonded in a water-like geometry to two equivalent Ce atoms.
DOI: 10.17188/1679288
title: Materials Data on CuN5 by Materials Project

description: CuN5 crystallizes in the tetragonal I4_1/a space group. The structure is one-dimensional and consists of four CuN5 ribbons oriented in the (0, 0, 1) direction. Cu1+ is bonded in a 4-coordinate geometry to four equivalent N+0.20- atoms. All Cu–N bond lengths are 1.88 Å. There are two inequivalent N+0.20- sites. In the first N+0.20- site, N+0.20- is bonded in a water-like geometry to one Cu1+ and one N+0.20- atom. The N–N bond length is 1.38 Å. In the second N+0.20- site, N+0.20- is bonded in a 4-coordinate geometry to four equivalent N+0.20- atoms.
DOI: 10.17188/1679289
title: Materials Data on Mn4NiO8 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: 10.17188/1679290
title: Materials Data on Np2Si3 by Materials Project

description: Np2Si3 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Np6+ is bonded in a 9-coordinate geometry to nine Si4- atoms. There are three shorter (2.84 Å) and six longer (3.00 Å) Np–Si bond lengths. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to six equivalent Np6+ and three equivalent Si4- atoms. All Si–Si bond lengths are 2.44 Å. In the second Si4- site, Si4- is bonded in a 6-coordinate geometry to six equivalent Np6+ atoms. In the third Si4- site, Si4- is bonded in a 9-coordinate geometry to six equivalent Np6+ and three equivalent Si4- atoms.
DOI: 10.17188/1679291
title: Materials Data on Cu6GeSb by Materials Project

description: Cu6GeSb is Sodium arsenide-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are four inequivalent Cu sites. In the first Cu site, Cu is bonded in a distorted trigonal planar geometry to six equivalent Cu and three equivalent Ge atoms. All Cu–Cu bond lengths are 2.73 Å. All Cu–Ge bond lengths are 2.45 Å. In the second Cu site, Cu is bonded in a distorted trigonal planar geometry to six equivalent Cu and three equivalent Sb atoms. All Cu–Cu bond lengths are 2.80 Å. All Cu–Sb bond lengths are 2.45 Å. In the third Cu site, Cu is bonded in a 1-coordinate geometry to seven Cu, one Ge, and three equivalent Sb atoms. There are one shorter (2.68 Å) and three longer (2.75 Å) Cu–Cu bond lengths. The Cu–Ge bond length is 2.45 Å. All Cu–Sb bond lengths are 2.80 Å. In the fourth Cu site, Cu is bonded in a 11-coordinate geometry to seven Cu, three equivalent Ge, and one Sb atom. The Cu–Cu bond length is 2.40 Å. All Cu–Ge bond lengths are 2.73 Å. The Cu–Sb bond length is 2.59 Å. Ge is bonded in a 5-coordinate geometry to eleven Cu atoms. Sb is bonded in a 5-coordinate geometry to eleven Cu atoms.
DOI: 10.17188/1679293
title: Materials Data on ReO2 by Materials Project

description: ReO2 is beta Vanadium nitride-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Re4+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing ReO6 octahedra. The corner-sharing octahedra tilt angles range from 38–50°. There are a spread of Re–O bond distances ranging from 1.96–2.06 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three equivalent Re4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Re4+ atoms.
DOI: 10.17188/1679295
title: Materials Data on K4Fe by Materials Project

description: K4Fe crystallizes in the tetragonal I4_1/a space group. The structure is zero-dimensional and consists of eight iron molecules and thirty-two potassium molecules.
DOI: 10.17188/1679296
title: Materials Data on Rb2Ta2P7O24 by Materials Project

description: Rb2Ta2P7O24 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Rb–O bond distances ranging from 2.90–3.21 Å. In the second Rb site, Rb is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Rb–O bond distances ranging from 2.94–3.17 Å. Ta is bonded to six O atoms to form TaO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ta–O bond distances ranging from 1.96–1.99 Å. There are four inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 22–36°. There is one shorter (1.49 Å) and three longer (1.57 Å) P–O bond length. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent TaO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 4–22°. There are a spread of P–O bond distances ranging from 1.49–1.63 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one TaO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 10°. There are a spread of P–O bond distances ranging from 1.47–1.62 Å. In the fourth P site, P is bonded to four O atoms to form corner-sharing PO4 tetrahedra. There is two shorter (1.51 Å) and two longer (1.60 Å) P–O bond length. There are thirteen inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to three Rb and one P atom. In the second O site, O is bonded in a distorted single-bond geometry to one Rb and one P atom. In the third O site, O is bonded in a linear geometry to one Ta and one P atom. In the fourth O site, O is bonded in a distorted single-bond geometry to one Rb and one P atom. In the fifth O site, O is bonded in a single-bond geometry to one P atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Ta and one P atom. In the seventh O site, O is bonded in a single-bond geometry to three Rb and one P atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the ninth O site, O is bonded in a bent 150 degrees geometry to one Ta and one P atom. In the tenth O site, O is bonded in a linear geometry to one Ta and one P atom. In the eleventh O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the twelfth O site, O is bonded in a bent 150 degrees geometry to one Ta and one P atom. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to one Ta and one P atom.
DOI: 10.17188/1679297
title: Materials Data on Sr5(PbN3)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: 10.17188/1679298
title: Materials Data on K2HgBiF6 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: 10.17188/1679300
title: Materials Data on ThMn2Co3 by Materials Project

description: ThMn2Co3 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Th is bonded in a 6-coordinate geometry to six equivalent Mn and twelve equivalent Co atoms. All Th–Mn bond lengths are 2.95 Å. All Th–Co bond lengths are 3.22 Å. Mn is bonded in a 12-coordinate geometry to three equivalent Th and six equivalent Co atoms. All Mn–Co bond lengths are 2.45 Å. Co is bonded to four equivalent Th and four equivalent Mn atoms to form a mixture of distorted face, edge, and corner-sharing CoTh4Mn4 cuboctahedra.
DOI: 10.17188/1679301
title: Materials Data on BN 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