cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1188589
title: Materials Data on CdP2 by Materials Project

description: CdP2 crystallizes in the tetragonal P4_12_12 space group. The structure is three-dimensional. Cd2+ is bonded to four P1- atoms to form CdP4 tetrahedra that share corners with four equivalent CdP4 tetrahedra and corners with eight PCd2P2 tetrahedra. There are one shorter (2.58 Å) and three longer (2.62 Å) Cd–P bond lengths. There are two inequivalent P1- sites. In the first P1- site, P1- is bonded to two equivalent Cd2+ and two equivalent P1- atoms to form PCd2P2 tetrahedra that share corners with four equivalent CdP4 tetrahedra and corners with eight PCd2P2 tetrahedra. There are one shorter (2.18 Å) and one longer (2.23 Å) P–P bond lengths. In the second P1- site, P1- is bonded to two equivalent Cd2+ and two equivalent P1- atoms to form PCd2P2 tetrahedra that share corners with four equivalent CdP4 tetrahedra and corners with eight PCd2P2 tetrahedra.
DOI: 10.17188/1188590
title: Materials Data on PrS2 by Materials Project

description: PrS2 is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Pr4+ is bonded in a 12-coordinate geometry to twelve equivalent S2- atoms. All Pr–S bond lengths are 3.30 Å. S2- is bonded to six equivalent Pr4+ and six equivalent S2- atoms to form a mixture of face, edge, and corner-sharing SPr6S6 cuboctahedra. All S–S bond lengths are 2.81 Å.
DOI: 10.17188/1188591
title: Materials Data on InCu2 by Materials Project

description: Cu2In crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 8-coordinate geometry to eight Cu and six equivalent In atoms. There are two shorter (2.68 Å) and six longer (2.90 Å) Cu–Cu bond lengths. All Cu–In bond lengths are 2.90 Å. In the second Cu site, Cu is bonded to six equivalent Cu and five equivalent In atoms to form a mixture of distorted face and corner-sharing CuIn5Cu6 trigonal bipyramids. There are three shorter (2.57 Å) and two longer (2.68 Å) Cu–In bond lengths. In is bonded in a 5-coordinate geometry to eleven Cu atoms.
DOI: 10.17188/1188592
title: Materials Data on Cs(FeSb)2 by Materials Project

description: Cs(FeSb)2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Cs1+ is bonded to four equivalent Cs1+ and eight equivalent Sb3- atoms to form a mixture of distorted corner and face-sharing CsCs4Sb8 cuboctahedra. There are two shorter (3.68 Å) and two longer (3.70 Å) Cs–Cs bond lengths. All Cs–Sb bond lengths are 3.87 Å. Fe+2.50+ is bonded in a 4-coordinate geometry to four equivalent Sb3- atoms. All Fe–Sb bond lengths are 2.62 Å. Sb3- is bonded in a 8-coordinate geometry to four equivalent Cs1+ and four equivalent Fe+2.50+ atoms.
DOI: 10.17188/1188593
title: Materials Data on FeN by Materials Project

description: FeN is Molybdenum Carbide MAX Phase-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Fe3+ is bonded to six equivalent N3- atoms to form a mixture of edge, corner, and face-sharing FeN6 octahedra. The corner-sharing octahedral tilt angles are 46°. All Fe–N bond lengths are 2.02 Å. N3- is bonded to six equivalent Fe3+ atoms to form a mixture of distorted edge and corner-sharing NFe6 pentagonal pyramids.
DOI: 10.17188/1188594
title: Materials Data on Li2MgIn by Materials Project

description: Li2MgIn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded in a body-centered cubic geometry to four equivalent Mg and four equivalent In atoms. All Li–Mg bond lengths are 2.91 Å. All Li–In bond lengths are 2.91 Å. Mg is bonded in a distorted body-centered cubic geometry to eight equivalent Li atoms. In is bonded in a body-centered cubic geometry to eight equivalent Li atoms.
DOI: 10.5281/zenodo.3752092
title: IODP Expedition 362 Bulk density (GRA)

description: Gamma ray attenuation (GRA) data were acquired using a Cs-137 collimated source and a sodium iodide (thallium), or NaI(Tl), scintillation detector. The signal was calibrated using water and aluminum standards to provide a proxy for bulk density. This measurement was performed by a sensor mounted on either the Whole-Round Multisensor Logger (WRMSL) or the Special Task Multisensor Logger (STMSL); which track was used for a given data set is indicated in the data.
DOI: 10.17188/1188595
title: Materials Data on LuInPd2 by Materials Project

description: LuPd2In is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Lu is bonded in a body-centered cubic geometry to eight equivalent Pd atoms. All Lu–Pd bond lengths are 2.91 Å. Pd is bonded in a body-centered cubic geometry to four equivalent Lu and four equivalent In atoms. All Pd–In bond lengths are 2.91 Å. In is bonded in a distorted body-centered cubic geometry to eight equivalent Pd atoms.
DOI: 10.5281/zenodo.3752091
title: IODP Expedition 362 Bulk density (GRA)

description: Gamma ray attenuation (GRA) data were acquired using a Cs-137 collimated source and a sodium iodide (thallium), or NaI(Tl), scintillation detector. The signal was calibrated using water and aluminum standards to provide a proxy for bulk density. This measurement was performed by a sensor mounted on either the Whole-Round Multisensor Logger (WRMSL) or the Special Task Multisensor Logger (STMSL); which track was used for a given data set is indicated in the data.
DOI: 10.17188/1188596
title: Materials Data on NdSb by Materials Project

description: NdSb is Tetraauricupride structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Nd3+ is bonded in a body-centered cubic geometry to eight equivalent Sb3- atoms. All Nd–Sb bond lengths are 3.38 Å. Sb3- is bonded in a body-centered cubic geometry to eight equivalent Nd3+ atoms.
DOI: 10.17188/1188597
title: Materials Data on Ca(ZnSi)2 by Materials Project

description: CaZn2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ca is bonded in a 8-coordinate geometry to eight equivalent Zn and eight equivalent Si atoms. All Ca–Zn bond lengths are 3.31 Å. All Ca–Si bond lengths are 3.23 Å. Zn is bonded to four equivalent Ca and four equivalent Si atoms to form a mixture of distorted face, edge, and corner-sharing ZnCa4Si4 tetrahedra. All Zn–Si bond lengths are 2.53 Å. Si is bonded in a 9-coordinate geometry to four equivalent Ca, four equivalent Zn, and one Si atom. The Si–Si bond length is 2.35 Å.
DOI: 10.17188/1188598
title: Materials Data on VS by Materials Project

description: SV1 is Tungsten Carbide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. V2+ is bonded to six equivalent S2- atoms to form a mixture of distorted corner and edge-sharing VS6 pentagonal pyramids. All V–S bond lengths are 2.43 Å. S2- is bonded to six equivalent V2+ atoms to form a mixture of corner, edge, and face-sharing SV6 octahedra. The corner-sharing octahedral tilt angles are 44°.
DOI: 10.17188/1188599
title: Materials Data on K2BaCu(NO2)6 by Materials Project

description: K2Ba(NO2)6Cu crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional and consists of four copper molecules and one K2Ba(NO2)6 framework. In the K2Ba(NO2)6 framework, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share edges with six equivalent KO12 cuboctahedra and faces with four equivalent BaO12 cuboctahedra. There are a spread of K–O bond distances ranging from 3.17–3.30 Å. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share faces with eight equivalent KO12 cuboctahedra. There are a spread of Ba–O bond distances ranging from 2.90–2.93 Å. There are three inequivalent N3+ sites. In the first N3+ site, N3+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both N–O bond lengths are 1.26 Å. In the second N3+ site, N3+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both N–O bond lengths are 1.27 Å. In the third N3+ site, N3+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both N–O bond lengths are 1.26 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one Ba2+, and one N3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one Ba2+, and one N3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one Ba2+, and one N3+ atom.
DOI: 10.17188/1188600
title: Materials Data on CaB2F8 by Materials Project

description: Ca(BF4)2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Ca–F bond distances ranging from 2.35–2.45 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a tetrahedral geometry to four F1- atoms. There is three shorter (1.41 Å) and one longer (1.42 Å) B–F bond length. In the second B3+ site, B3+ is bonded in a tetrahedral geometry to four F1- atoms. All B–F bond lengths are 1.42 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Ca2+ and one B3+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Ca2+ and one B3+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one Ca2+ and one B3+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to one Ca2+ and one B3+ atom. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to one Ca2+ and one B3+ atom. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to one Ca2+ and one B3+ atom. In the seventh F1- site, F1- is bonded in a distorted single-bond geometry to one Ca2+ and one B3+ atom. In the eighth F1- site, F1- is bonded in a distorted single-bond geometry to one Ca2+ and one B3+ atom.
DOI: 10.17188/1188601
title: Materials Data on Ca3Al2O6 by Materials Project

description: Ca3Al2O6 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. there are six inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six equivalent O2- atoms to form distorted CaO6 octahedra that share corners with six equivalent AlO4 tetrahedra. All Ca–O bond lengths are 2.38 Å. In the second Ca2+ site, Ca2+ is bonded to six equivalent O2- atoms to form distorted CaO6 octahedra that share corners with six equivalent AlO4 tetrahedra. All Ca–O bond lengths are 2.45 Å. In the third Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six equivalent AlO4 tetrahedra and a faceface with one CaO6 pentagonal pyramid. There are three shorter (2.35 Å) and three longer (2.41 Å) Ca–O bond lengths. In the fourth Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 pentagonal pyramids that share corners with three equivalent AlO4 tetrahedra, edges with three equivalent AlO4 tetrahedra, and a faceface with one CaO6 octahedra. There are three shorter (2.46 Å) and three longer (2.54 Å) Ca–O bond lengths. In the fifth Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.27–2.45 Å. In the sixth Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.28–2.48 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two equivalent CaO6 octahedra, corners with two equivalent AlO4 tetrahedra, and an edgeedge with one CaO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 41–44°. There is one shorter (1.76 Å) and three longer (1.78 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two CaO6 octahedra, a cornercorner with one CaO6 pentagonal pyramid, and corners with two equivalent AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–50°. There are a spread of Al–O bond distances ranging from 1.75–1.79 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Al3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Al3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Al3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Al3+ atom. In the fifth O2- site, O2- is bonded to two Ca2+ and two Al3+ atoms to form distorted corner-sharing OCa2Al2 tetrahedra. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Ca2+ and one Al3+ atom.
DOI: 10.17188/1188602
title: Materials Data on Ti2O by Materials Project

description: Ti2O is trigonal omega structured and crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one Ti2O sheet oriented in the (0, 0, 1) direction. Ti is bonded in a distorted T-shaped geometry to three equivalent O atoms. All Ti–O bond lengths are 2.15 Å. O is bonded to six equivalent Ti atoms to form edge-sharing OTi6 octahedra.
DOI: 10.17188/1188603
title: Materials Data on K3Sb5O14 by Materials Project

description: K3Sb5O14 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 1-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.59–3.15 Å. In the second K1+ site, K1+ is bonded in a 1-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.78–3.36 Å. In the third K1+ site, K1+ is bonded in a 1-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.53–3.31 Å. There are four inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 49–58°. There are a spread of Sb–O bond distances ranging from 1.95–2.17 Å. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 43–58°. There are a spread of Sb–O bond distances ranging from 1.96–2.11 Å. In the third Sb5+ site, Sb5+ is bonded to six O2- atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 46–53°. There are a spread of Sb–O bond distances ranging from 1.98–2.07 Å. In the fourth Sb5+ site, Sb5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 34–53°. There are a spread of Sb–O bond distances ranging from 1.94–2.10 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to three K1+ and two Sb5+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to two equivalent K1+ and two equivalent Sb5+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb5+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ and two Sb5+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two K1+ and two equivalent Sb5+ atoms. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to one K1+ and three Sb5+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two Sb5+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+ and two equivalent Sb5+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+ and two Sb5+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+ and two Sb5+ atoms.
DOI: 10.17188/1188604
title: Materials Data on Na2PO3F by Materials Project

description: Na2PO3F crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 8-coordinate geometry to seven O2- and one F1- atom. There are a spread of Na–O bond distances ranging from 2.42–3.02 Å. The Na–F bond length is 2.32 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to five O2- and one F1- atom. There are a spread of Na–O bond distances ranging from 2.32–2.73 Å. The Na–F bond length is 2.33 Å. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to five O2- and one F1- atom. There are a spread of Na–O bond distances ranging from 2.40–2.64 Å. The Na–F bond length is 2.68 Å. In the fourth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six PO3F tetrahedra. There are a spread of Na–O bond distances ranging from 2.30–2.61 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to three O2- and one F1- atom to form PO3F tetrahedra that share corners with three equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 44–68°. All P–O bond lengths are 1.52 Å. The P–F bond length is 1.66 Å. In the second P5+ site, P5+ is bonded to three O2- and one F1- atom to form PO3F tetrahedra that share corners with three equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 16–40°. There is two shorter (1.52 Å) and one longer (1.53 Å) P–O bond length. The P–F bond length is 1.64 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to five Na1+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to five Na1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted tetrahedral geometry to three Na1+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one P5+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to two Na1+ and one P5+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Na1+ and one P5+ atom.
DOI: 10.17188/1188605
title: Materials Data on YbO by Materials Project

description: YbO is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Yb2+ is bonded to six equivalent O2- atoms to form a mixture of edge and corner-sharing YbO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Yb–O bond lengths are 2.37 Å. O2- is bonded to six equivalent Yb2+ atoms to form a mixture of edge and corner-sharing OYb6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.5281/zenodo.3754557
title: IODP Expedition 362 Hole drilling summary

description: Report includes detailed drilling data: BHA length, bit parameters, and primary depth measurements.
DOI: 10.5281/zenodo.3754556
title: IODP Expedition 362 Hole drilling summary

description: Report includes detailed drilling data: BHA length, bit parameters, and primary depth measurements.
DOI: 10.17188/1188607
title: Materials Data on K2SrCu(NO2)6 by Materials Project

description: K2Sr(NO2)6Cu crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional and consists of four copper molecules and one K2Sr(NO2)6 framework. In the K2Sr(NO2)6 framework, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share edges with six equivalent KO12 cuboctahedra and faces with four equivalent SrO12 cuboctahedra. There are a spread of K–O bond distances ranging from 3.08–3.17 Å. Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share faces with eight equivalent KO12 cuboctahedra. There are a spread of Sr–O bond distances ranging from 2.73–2.77 Å. There are three inequivalent N3+ sites. In the first N3+ site, N3+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both N–O bond lengths are 1.26 Å. In the second N3+ site, N3+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both N–O bond lengths are 1.27 Å. In the third N3+ site, N3+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both N–O bond lengths are 1.26 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one Sr2+, and one N3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one Sr2+, and one N3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one Sr2+, and one N3+ atom.
DOI: 10.17188/1188608
title: Materials Data on KSi by Materials Project

description: KSi crystallizes in the cubic P-43n space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of K–Si bond distances ranging from 3.33–3.65 Å. In the second K site, K is bonded in a 6-coordinate geometry to six Si atoms. There are three shorter (3.46 Å) and three longer (3.65 Å) K–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to six K and three equivalent Si atoms. There are two shorter (2.43 Å) and one longer (2.45 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 9-coordinate geometry to six K and three equivalent Si atoms. All Si–Si bond lengths are 2.43 Å.
DOI: 10.17188/1188609
title: Materials Data on La2SnS5 by Materials Project

description: La2SnS5 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. La3+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of La–S bond distances ranging from 2.85–3.29 Å. Sn4+ is bonded to six S2- atoms to form edge-sharing SnS6 octahedra. There are two shorter (2.58 Å) and four longer (2.64 Å) Sn–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent La3+ and two equivalent Sn4+ atoms. In the second S2- site, S2- is bonded to four equivalent La3+ and one Sn4+ atom to form a mixture of distorted corner and edge-sharing SLa4Sn square pyramids. In the third S2- site, S2- is bonded in a square co-planar geometry to four equivalent La3+ atoms.
DOI: 10.17188/1188610
title: Materials Data on K6MgO4 by Materials Project

description: K6MgO4 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.77–3.00 Å. In the second K1+ site, K1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.67–2.83 Å. Mg2+ is bonded in a tetrahedral geometry to four O2- atoms. There are one shorter (2.03 Å) and three longer (2.07 Å) Mg–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to six K1+ and one Mg2+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to seven K1+ and one Mg2+ atom.