cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1270369
title: Materials Data on TbMn2BiO6 (SG:225) 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: 10.17188/1270370
title: Materials Data on RbZrCdF7 by Materials Project

description: RbZrCdF7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Rb1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Rb–F bond distances ranging from 3.03–3.36 Å. Zr4+ is bonded to seven F1- atoms to form ZrF7 pentagonal bipyramids that share corners with three equivalent CdF7 pentagonal bipyramids and edges with two equivalent CdF7 pentagonal bipyramids. There are a spread of Zr–F bond distances ranging from 2.05–2.14 Å. Cd2+ is bonded to seven F1- atoms to form CdF7 pentagonal bipyramids that share corners with three equivalent ZrF7 pentagonal bipyramids and edges with two equivalent ZrF7 pentagonal bipyramids. There are a spread of Cd–F bond distances ranging from 2.28–2.36 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted linear geometry to one Rb1+, one Zr4+, and one Cd2+ atom. In the second F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Rb1+, one Zr4+, and one Cd2+ atom. In the third F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Zr4+, and one Cd2+ atom. In the fourth F1- site, F1- is bonded in a linear geometry to one Zr4+ and one Cd2+ atom.
DOI: 10.17188/1270371
title: Materials Data on TmSeClO3 by Materials Project

description: TmSeO3Cl crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Tm3+ is bonded to five O2- and two equivalent Cl1- atoms to form a mixture of distorted edge and corner-sharing TmCl2O5 pentagonal bipyramids. There are a spread of Tm–O bond distances ranging from 2.18–2.34 Å. There are one shorter (2.71 Å) and one longer (2.75 Å) Tm–Cl bond lengths. Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.70 Å) and two longer (1.75 Å) Se–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Tm3+ and one Se4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Tm3+ and one Se4+ atom. Cl1- is bonded in a bent 150 degrees geometry to two equivalent Tm3+ atoms.
DOI: 10.17188/1270372
title: Materials Data on K(NiS)2 by Materials Project

description: KNi2S2 is alpha bismuth trifluoride-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. K1+ is bonded in a body-centered cubic geometry to eight equivalent S2- atoms. All K–S bond lengths are 3.31 Å. Ni+1.50+ is bonded to four equivalent S2- atoms to form a mixture of edge and corner-sharing NiS4 tetrahedra. All Ni–S bond lengths are 2.26 Å. S2- is bonded in a 4-coordinate geometry to four equivalent K1+ and four equivalent Ni+1.50+ atoms.
DOI: 10.17188/1270373
title: Materials Data on B2Se2O7 by Materials Project

description: B2Se2O7 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There is one shorter (1.42 Å) and three longer (1.51 Å) B–O bond length. In the second B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.42–1.52 Å. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.73–1.75 Å. In the second Se4+ site, Se4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is two shorter (1.74 Å) and one longer (1.75 Å) Se–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one Se4+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one Se4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one B3+ and one Se4+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one Se4+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one Se4+ atom.
DOI: 10.17188/1270374
title: Materials Data on PAuClF3 by Materials Project

description: AuCl(PF3) crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four AuCl(PF3) clusters. Au1- is bonded in a linear geometry to one P5+ and one Cl1- atom. The Au–P bond length is 2.21 Å. The Au–Cl bond length is 2.30 Å. P5+ is bonded in a 4-coordinate geometry to one Au1- and three F1- atoms. There is one shorter (1.56 Å) and two longer (1.57 Å) P–F bond length. Cl1- is bonded in a distorted single-bond geometry to one Au1- atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one P5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one P5+ atom.
DOI: 10.17188/1270375
title: Materials Data on La2TiZnO6 by Materials Project

description: La2ZnTiO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.83 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 28–30°. There is four shorter (1.98 Å) and two longer (1.99 Å) Ti–O bond length. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 28–30°. There are two shorter (2.13 Å) and four longer (2.14 Å) Zn–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent La3+, one Ti4+, and one Zn2+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent La3+, one Ti4+, and one Zn2+ atom. In the third O2- site, O2- is bonded to two equivalent La3+, one Ti4+, and one Zn2+ atom to form distorted corner-sharing OLa2TiZn tetrahedra.
DOI: 10.17188/1270376
title: Materials Data on K2PtN3(ClO2)3 by Materials Project

description: K2PtN3(O2Cl)3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to two equivalent O2- and six Cl1- atoms. Both K–O bond lengths are 2.90 Å. There are a spread of K–Cl bond distances ranging from 3.29–3.67 Å. In the second K1+ site, K1+ is bonded in a 10-coordinate geometry to eight O2- and two equivalent Cl1- atoms. There are a spread of K–O bond distances ranging from 2.76–3.14 Å. Both K–Cl bond lengths are 3.35 Å. Pt6+ is bonded in a distorted T-shaped geometry to three Cl1- atoms. All Pt–Cl bond lengths are 2.40 Å. There are two inequivalent N+2.33+ sites. In the first N+2.33+ site, N+2.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.23 Å) and one longer (1.24 Å) N–O bond length. In the second N+2.33+ site, N+2.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both N–O bond lengths are 1.24 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one N+2.33+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one N+2.33+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one N+2.33+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and one N+2.33+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three K1+ and one Pt6+ atom. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent K1+ and one Pt6+ atom.
DOI: 10.17188/1270377
title: Materials Data on Nd3U(ClO2)3 by Materials Project

description: UNd3(O2Cl)3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. U6+ is bonded in a distorted pentagonal pyramidal geometry to six equivalent O2- atoms. All U–O bond lengths are 2.10 Å. Nd3+ is bonded in a 10-coordinate geometry to six equivalent O2- and four equivalent Cl1- atoms. There are a spread of Nd–O bond distances ranging from 2.41–2.68 Å. There are a spread of Nd–Cl bond distances ranging from 3.01–3.11 Å. O2- is bonded to one U6+, three equivalent Nd3+, and two equivalent Cl1- atoms to form a mixture of distorted edge, corner, and face-sharing ONd3UCl2 tetrahedra. There are one shorter (3.06 Å) and one longer (3.07 Å) O–Cl bond lengths. Cl1- is bonded in a 4-coordinate geometry to four equivalent Nd3+ and four equivalent O2- atoms.
DOI: 10.17188/1270378
title: Materials Data on Tm3B5O12 by Materials Project

description: Tm3B5O12 crystallizes in the orthorhombic Pmna space group. The structure is three-dimensional. there are two inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tm–O bond distances ranging from 2.17–2.63 Å. In the second Tm3+ site, Tm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tm–O bond distances ranging from 2.21–2.46 Å. There are four inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There is two shorter (1.47 Å) and two longer (1.51 Å) B–O bond length. In the second B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.43–1.55 Å. In the third B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.41–1.57 Å. In the fourth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.42–1.59 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Tm3+ and two B3+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Tm3+ and two B3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Tm3+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Tm3+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Tm3+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Tm3+ and one B3+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Tm3+ and two equivalent B3+ atoms. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Tm3+ and one B3+ atom.
DOI: 10.17188/1270379
title: Materials Data on La10Se14O by Materials Project

description: La10Se14O crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. there are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of La–Se bond distances ranging from 3.02–3.24 Å. In the second La3+ site, La3+ is bonded in a 7-coordinate geometry to eight Se2- atoms. There are a spread of La–Se bond distances ranging from 3.00–3.61 Å. In the third La3+ site, La3+ is bonded in a 1-coordinate geometry to six Se2- and one O2- atom. There are a spread of La–Se bond distances ranging from 2.95–3.30 Å. The La–O bond length is 2.49 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to four La3+ atoms. In the second Se2- site, Se2- is bonded to five La3+ atoms to form distorted SeLa5 trigonal bipyramids that share corners with three equivalent SeLa6 octahedra, corners with two equivalent OLa4 tetrahedra, a cornercorner with one SeLa5 trigonal bipyramid, edges with two equivalent SeLa5 trigonal bipyramids, and a faceface with one SeLa6 octahedra. The corner-sharing octahedra tilt angles range from 39–56°. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to six La3+ atoms. In the fourth Se2- site, Se2- is bonded to six La3+ atoms to form SeLa6 octahedra that share corners with two equivalent SeLa6 octahedra, corners with two equivalent OLa4 tetrahedra, corners with six equivalent SeLa5 trigonal bipyramids, and faces with two equivalent SeLa5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 53°. O2- is bonded to four equivalent La3+ atoms to form OLa4 tetrahedra that share corners with four equivalent SeLa6 octahedra and corners with eight equivalent SeLa5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 43°.
DOI: 10.17188/1270380
title: Materials Data on RbCdAuS2 by Materials Project

description: RbAuCdS2 crystallizes in the orthorhombic Pcca space group. The structure is three-dimensional. Rb1+ is bonded to two equivalent Au1+ and six equivalent S2- atoms to form RbAu2S6 hexagonal bipyramids that share corners with two equivalent RbAu2S6 hexagonal bipyramids, corners with eight equivalent CdS4 tetrahedra, edges with six equivalent RbAu2S6 hexagonal bipyramids, and edges with two equivalent CdS4 tetrahedra. Both Rb–Au bond lengths are 3.76 Å. There are a spread of Rb–S bond distances ranging from 3.48–3.65 Å. Au1+ is bonded in a 2-coordinate geometry to two equivalent Rb1+ and two equivalent S2- atoms. Both Au–S bond lengths are 2.34 Å. Cd2+ is bonded to four equivalent S2- atoms to form distorted CdS4 tetrahedra that share corners with eight equivalent RbAu2S6 hexagonal bipyramids, edges with two equivalent RbAu2S6 hexagonal bipyramids, and edges with two equivalent CdS4 tetrahedra. There are two shorter (2.62 Å) and two longer (2.64 Å) Cd–S bond lengths. S2- is bonded in a 6-coordinate geometry to three equivalent Rb1+, one Au1+, and two equivalent Cd2+ atoms.
DOI: 10.17188/1270381
title: Materials Data on HoSeO3F by Materials Project

description: HoSeO3F crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ho3+ is bonded in a 8-coordinate geometry to six O2- and two equivalent F1- atoms. There are a spread of Ho–O bond distances ranging from 2.29–2.64 Å. There are one shorter (2.20 Å) and one longer (2.21 Å) Ho–F bond lengths. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.71–1.78 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ho3+ and one Se4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ho3+ and one Se4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Ho3+ and one Se4+ atom. F1- is bonded in a distorted bent 120 degrees geometry to two equivalent Ho3+ atoms.
DOI: 10.17188/1270382
title: Materials Data on Cs2Ba2(CO3)3 by Materials Project

description: Cs2Ba2(CO3)3 crystallizes in the cubic I2_13 space group. The structure is three-dimensional. Cs1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (3.14 Å) and three longer (3.16 Å) Cs–O bond lengths. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.10 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+, two equivalent Ba2+, and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, two equivalent Ba2+, and one C4+ atom.
DOI: 10.17188/1270383
title: Materials Data on H9C3SeSN2Cl by Materials Project

description: CH3C2N2H6SeSCl crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two methane molecules and one C2N2H6SeSCl cluster. In the C2N2H6SeSCl cluster, there are two inequivalent C+0.67+ sites. In the first C+0.67+ site, C+0.67+ is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. All C–H bond lengths are 1.10 Å. The C–S bond length is 1.79 Å. In the second C+0.67+ site, C+0.67+ is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. All C–H bond lengths are 1.10 Å. The C–S bond length is 1.79 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 120 degrees geometry to one Se2- and one S2- atom. The N–Se bond length is 1.90 Å. The N–S bond length is 1.57 Å. In the second N3- site, N3- is bonded in a bent 120 degrees geometry to one Se2- and one S2- atom. The N–Se bond length is 1.84 Å. The N–S bond length is 1.59 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67+ atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67+ atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67+ atom. Se2- is bonded in a distorted water-like geometry to two N3- and one Cl1- atom. The Se–Cl bond length is 2.97 Å. S2- is bonded in a distorted tetrahedral geometry to two C+0.67+ and two N3- atoms. Cl1- is bonded in a single-bond geometry to one Se2- atom.
DOI: 10.17188/1270384
title: Materials Data on Ca(CO2)2 by Materials Project

description: CaC2O4 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to seven O2- atoms to form distorted edge-sharing CaO7 pentagonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.36–2.50 Å. In the second Ca2+ site, Ca2+ is bonded to seven O2- atoms to form distorted edge-sharing CaO7 pentagonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.35–2.49 Å. There are four inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both C–O bond lengths are 1.27 Å. In the second C3+ site, C3+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both C–O bond lengths are 1.27 Å. In the third C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. In the fourth C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one C3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one C3+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one C3+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ca2+ and one C3+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ca2+ and one C3+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one C3+ atom.
DOI: 10.17188/1270385
title: Materials Data on MoS2 by Materials Project

description: MoS2 is trigonal omega-like structured and crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one MoS2 sheet oriented in the (0, 0, 1) direction. Mo4+ is bonded to six equivalent S2- atoms to form edge-sharing MoS6 octahedra. All Mo–S bond lengths are 2.44 Å. S2- is bonded in a 3-coordinate geometry to three equivalent Mo4+ atoms.
DOI: 10.17188/1270386
title: Materials Data on C2S(NCl)3 by Materials Project

description: C2S(NCl)3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four C2S(NCl)3 clusters. there are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to two N1- and one Cl1- atom. There is one shorter (1.33 Å) and one longer (1.34 Å) C–N bond length. The C–Cl bond length is 1.72 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to two N1- and one Cl1- atom. There is one shorter (1.33 Å) and one longer (1.34 Å) C–N bond length. The C–Cl bond length is 1.72 Å. There are three inequivalent N1- sites. In the first N1- site, N1- is bonded in a bent 120 degrees geometry to one C4+ and one S2- atom. The N–S bond length is 1.62 Å. In the second N1- site, N1- is bonded in a bent 120 degrees geometry to one C4+ and one S2- atom. The N–S bond length is 1.62 Å. In the third N1- site, N1- is bonded in a bent 120 degrees geometry to two C4+ atoms. S2- is bonded in a distorted trigonal non-coplanar geometry to two N1- and one Cl1- atom. The S–Cl bond length is 2.17 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one C4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one S2- atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one C4+ atom.
DOI: 10.17188/1270387
title: Materials Data on KSO3 by Materials Project

description: KSO3 crystallizes in the trigonal P321 space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded to six O atoms to form distorted corner-sharing KO6 octahedra. The corner-sharing octahedra tilt angles range from 66–67°. There are a spread of K–O bond distances ranging from 2.77–2.83 Å. In the second K site, K is bonded to six O atoms to form corner-sharing KO6 octahedra. The corner-sharing octahedra tilt angles range from 66–67°. There are a spread of K–O bond distances ranging from 2.80–2.86 Å. There are three inequivalent S sites. In the first S site, S is bonded in a trigonal non-coplanar geometry to three equivalent O atoms. All S–O bond lengths are 1.47 Å. In the second S site, S is bonded in a trigonal non-coplanar geometry to three equivalent O atoms. All S–O bond lengths are 1.47 Å. In the third S site, S is bonded in a trigonal non-coplanar geometry to three equivalent O atoms. All S–O bond lengths are 1.47 Å. There are three inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two K and one S atom. In the second O site, O is bonded in a distorted trigonal planar geometry to two K and one S atom. In the third O site, O is bonded in a distorted trigonal planar geometry to two K and one S atom.
DOI: 10.17188/1270388
title: Materials Data on K2MnF4 (SG:139) 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