cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1286544
title: Materials Data on H30S2O21 by Materials Project

description: (H2O)5(H2O2)2(H7O4)2(HSO2)2 crystallizes in the monoclinic Cm space group. The structure is one-dimensional and consists of four sulfanediol molecules; ten water molecules; eight water molecules; and two H7O4 ribbons oriented in the (0, 0, 1) direction. In each H7O4 ribbon, there are seven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.55 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.64 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.13 Å) and one longer (1.32 Å) H–O bond length. In the sixth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.58 Å) H–O bond length. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three H1+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent H1+ and one O2- atom. The O–O bond length is 1.49 Å. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent H1+ and one O2- atom. In the fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms.
DOI: 10.17188/1286546
title: Materials Data on H10C5S2N2(O2F3)2 by Materials Project

description: C3H7NH3(CF3)2NS2O4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight fluoroform molecules, four trimethylazanium molecules, and four NS2O4 clusters. In each NS2O4 cluster, N3- is bonded in a bent 120 degrees geometry to two equivalent S2- atoms. There is one shorter (1.59 Å) and one longer (1.60 Å) N–S bond length. S2- is bonded in a 3-coordinate geometry to one N3- and two O2- atoms. There is one shorter (1.44 Å) and one longer (1.45 Å) S–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S2- atom. The O–S bond length is 1.46 Å. In the fourth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. The O–S bond length is 1.44 Å.
DOI: 10.17188/1286547
title: Materials Data on LaSi by Materials Project

description: LaSi crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 6-coordinate geometry to six equivalent Si atoms. There are four shorter (3.17 Å) and two longer (3.22 Å) La–Si bond lengths. In the second La site, La is bonded in a 8-coordinate geometry to eight equivalent Si atoms. There are four shorter (3.14 Å) and four longer (3.24 Å) La–Si bond lengths. Si is bonded in a 9-coordinate geometry to seven La and two equivalent Si atoms. There are one shorter (2.49 Å) and one longer (2.59 Å) Si–Si bond lengths.
DOI: 10.17188/1286548
title: Materials Data on SrCaSi by Materials Project

description: SrCaSi crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sr2+ is bonded to five equivalent Si4- atoms to form distorted SrSi5 trigonal bipyramids that share corners with eight equivalent CaSi4 tetrahedra, corners with eight equivalent SrSi5 trigonal bipyramids, edges with six equivalent CaSi4 tetrahedra, and edges with six equivalent SrSi5 trigonal bipyramids. There are a spread of Sr–Si bond distances ranging from 3.28–3.59 Å. Ca2+ is bonded to four equivalent Si4- atoms to form CaSi4 tetrahedra that share corners with eight equivalent CaSi4 tetrahedra, corners with eight equivalent SrSi5 trigonal bipyramids, edges with two equivalent CaSi4 tetrahedra, and edges with six equivalent SrSi5 trigonal bipyramids. There are a spread of Ca–Si bond distances ranging from 3.04–3.09 Å. Si4- is bonded in a 9-coordinate geometry to five equivalent Sr2+ and four equivalent Ca2+ atoms.
DOI: 10.17188/1286549
title: Materials Data on Tm2FeC4 by Materials Project

description: Tm2FeC4 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Tm3+ is bonded in a 7-coordinate geometry to seven C2- atoms. There are a spread of Tm–C bond distances ranging from 2.35–2.61 Å. Fe2+ is bonded to four equivalent C2- atoms to form distorted FeC4 trigonal pyramids that share corners with four equivalent CTm5C octahedra and edges with two equivalent FeC4 trigonal pyramids. The corner-sharing octahedral tilt angles are 42°. All Fe–C bond lengths are 1.91 Å. There are two inequivalent C2- sites. In the first C2- site, C2- is bonded in a 5-coordinate geometry to two equivalent Tm3+, two equivalent Fe2+, and one C2- atom. The C–C bond length is 1.38 Å. In the second C2- site, C2- is bonded to five equivalent Tm3+ and one C2- atom to form distorted CTm5C octahedra that share corners with six equivalent CTm5C octahedra, corners with two equivalent FeC4 trigonal pyramids, and edges with seven equivalent CTm5C octahedra. The corner-sharing octahedra tilt angles range from 7–54°.
DOI: 10.17188/1286550
title: Materials Data on Ta2C by Materials Project

description: Ta2C is trigonal omega structured and crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one Ta2C sheet oriented in the (0, 0, 1) direction. Ta is bonded in a distorted T-shaped geometry to three equivalent C atoms. All Ta–C bond lengths are 2.20 Å. C is bonded to six equivalent Ta atoms to form edge-sharing CTa6 octahedra.
DOI: 10.17188/1286551
title: Materials Data on KMgSb by Materials Project

description: KMgSb is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. K1+ is bonded to five equivalent Sb3- atoms to form distorted KSb5 trigonal bipyramids that share corners with twelve equivalent MgSb4 tetrahedra, corners with four equivalent KSb5 trigonal bipyramids, edges with four equivalent MgSb4 tetrahedra, and edges with eight equivalent KSb5 trigonal bipyramids. There are four shorter (3.65 Å) and one longer (3.75 Å) K–Sb bond lengths. Mg2+ is bonded to four equivalent Sb3- atoms to form MgSb4 tetrahedra that share corners with four equivalent MgSb4 tetrahedra, corners with twelve equivalent KSb5 trigonal bipyramids, edges with four equivalent MgSb4 tetrahedra, and edges with four equivalent KSb5 trigonal bipyramids. All Mg–Sb bond lengths are 2.95 Å. Sb3- is bonded in a 9-coordinate geometry to five equivalent K1+ and four equivalent Mg2+ atoms.
DOI: 10.17188/1286552
title: Materials Data on PH8C2NO4 by Materials Project

description: CH3NH2CH3OPO3 crystallizes in the tetragonal I-4 space group. The structure is zero-dimensional and consists of eight methanol molecules, eight methylammonium molecules, and two unii-3le9np06e7 molecules.
DOI: 10.17188/1286553
title: Materials Data on BeH8SeO8 by Materials Project

description: BeH8SeO8 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Be2+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.61 Å) and three longer (1.63 Å) Be–O bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.64 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.67 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.67 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.63 Å) H–O bond length. Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.67 Å) and two longer (1.68 Å) Se–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Be2+ and two equivalent H1+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Be2+ and two equivalent H1+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Be2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two H1+ and one Se6+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to two H1+ and one Se6+ atom.
DOI: 10.17188/1286554
title: Materials Data on Al2P2H8C2NO8F by Materials Project

description: (CH3)2NH2Al2P2O8F crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four dimethylazanium molecules and one Al2P2O8F framework. In the Al2P2O8F framework, there are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- and two equivalent F1- atoms to form AlO4F2 octahedra that share corners with four PO4 tetrahedra and an edgeedge with one AlO4F2 octahedra. There are a spread of Al–O bond distances ranging from 1.82–1.97 Å. There is one shorter (1.90 Å) and one longer (1.93 Å) Al–F bond length. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.75–1.77 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent AlO4F2 octahedra and corners with two equivalent AlO4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent AlO4F2 octahedra and corners with two equivalent AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–34°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Al3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Al3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Al3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. F1- is bonded in a water-like geometry to two equivalent Al3+ atoms.
DOI: 10.17188/1286555
title: Materials Data on H8C3(NO)4 by Materials Project

description: C3H8(NO)4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four C3H8(NO)4 clusters. there are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a tetrahedral geometry to two H1+ and two O2- atoms. Both C–H bond lengths are 1.10 Å. Both C–O bond lengths are 1.43 Å. In the second C4+ site, C4+ is bonded in a tetrahedral geometry to one N3- and three H1+ atoms. The C–N bond length is 1.48 Å. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. In the third C4+ site, C4+ is bonded in a tetrahedral geometry to one N3- and three H1+ atoms. The C–N bond length is 1.48 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal planar geometry to one C4+, one N3-, and one O2- atom. The N–N bond length is 1.28 Å. The N–O bond length is 1.27 Å. In the second N3- site, N3- is bonded in a distorted trigonal planar geometry to one C4+, one N3-, and one O2- atom. The N–N bond length is 1.29 Å. The N–O bond length is 1.26 Å. In the third N3- site, N3- is bonded in a distorted water-like geometry to one N3- and one O2- atom. The N–O bond length is 1.40 Å. In the fourth N3- site, N3- is bonded in a distorted water-like geometry to one N3- and one O2- atom. The N–O bond length is 1.40 Å. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one C4+ and one N3- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one N3- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one N3- atom. In the fourth O2- site, O2- is bonded in a water-like geometry to one C4+ and one N3- atom.
DOI: 10.17188/1286556
title: Materials Data on P2H24PdC12(BrN3)2 by Materials Project

description: PdBr2(PH12(C2N)3)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four 1,3,5-triaza-7-phosphaadamantane molecules and two palladium(ii) bromide molecules.
DOI: 10.17188/1286557
title: Materials Data on NaH5CO4 by Materials Project

description: NaCH5O4 crystallizes in the orthorhombic Cmce space group. The structure is two-dimensional and consists of two NaCH5O4 sheets oriented in the (0, 1, 0) direction. Na1+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing NaO6 octahedra. The corner-sharing octahedral tilt angles are 62°. There are a spread of Na–O bond distances ranging from 2.39–2.57 Å. C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to two equivalent Na1+ and two equivalent H1+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+ and one C2+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C2+ atom.
DOI: 10.17188/1286559
title: Materials Data on Na2PH15O11 by Materials Project

description: Na2(H2O)7HPO4 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four phosphoric acid molecules and two Na2(H2O)7 ribbons oriented in the (0, 1, 0) direction. In each Na2(H2O)7 ribbon, there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form a mixture of edge and face-sharing NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.35–2.48 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form a mixture of edge and face-sharing NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.35–2.48 Å. There are fourteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H1+ atoms.
DOI: 10.17188/1286560
title: Materials Data on SbH32C8N4Cl7 by Materials Project

description: ((CH3)2NH2)2C4N2H16ClSbCl6 is Silicon tetrafluoride-derived structured and crystallizes in the orthorhombic P2_12_12 space group. The structure is zero-dimensional and consists of four dimethylazanium molecules, two C4N2H16Cl clusters, and two SbCl6 clusters. In each C4N2H16Cl cluster, there are two inequivalent C2- sites. In the first C2- site, C2- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.49 Å. All C–H bond lengths are 1.10 Å. In the second C2- site, C2- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.49 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. N3- is bonded in a tetrahedral geometry to two C2- and two H1+ atoms. There is one shorter (1.04 Å) and one longer (1.06 Å) N–H bond length. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one Cl1- atom. The H–Cl bond length is 2.05 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. Cl1- is bonded in a distorted bent 150 degrees geometry to two equivalent H1+ atoms. In each SbCl6 cluster, Sb3+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Sb–Cl bond distances ranging from 2.59–2.83 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom.
DOI: 10.17188/1286561
title: Materials Data on H13C3NF4 by Materials Project

description: C3H7NH3H3F4 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four fluorane molecules and four trimethylazanium molecules.
DOI: 10.17188/1286562
title: Materials Data on KSn2H36C12(Se2N)3 by Materials Project

description: K(SnSe3)2(N(CH3)4)3 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of six tetramethylammonium molecules and one K(SnSe3)2 ribbon oriented in the (1, 1, 1) direction. In the K(SnSe3)2 ribbon, K1+ is bonded in a 5-coordinate geometry to five Se2- atoms. There are a spread of K–Se bond distances ranging from 3.39–3.77 Å. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to four Se2- atoms to form edge-sharing SnSe4 tetrahedra. There are a spread of Sn–Se bond distances ranging from 2.52–2.65 Å. In the second Sn4+ site, Sn4+ is bonded to four Se2- atoms to form edge-sharing SnSe4 tetrahedra. There are a spread of Sn–Se bond distances ranging from 2.48–2.66 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in an L-shaped geometry to two equivalent Sn4+ atoms. In the second Se2- site, Se2- is bonded in an L-shaped geometry to one K1+ and one Sn4+ atom. In the third Se2- site, Se2- is bonded in an L-shaped geometry to one K1+ and one Sn4+ atom. In the fourth Se2- site, Se2- is bonded in a distorted L-shaped geometry to one K1+ and two equivalent Sn4+ atoms. In the fifth Se2- site, Se2- is bonded in an L-shaped geometry to one K1+ and one Sn4+ atom. In the sixth Se2- site, Se2- is bonded in an L-shaped geometry to one K1+ and one Sn4+ atom.
DOI: 10.17188/1286563
title: Materials Data on NaMgSb by Materials Project

description: NaMgSb is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Na1+ is bonded in a 5-coordinate geometry to five equivalent Sb3- atoms. There are one shorter (3.20 Å) and four longer (3.44 Å) Na–Sb bond lengths. Mg2+ is bonded to four equivalent Sb3- atoms to form a mixture of corner and edge-sharing MgSb4 tetrahedra. All Mg–Sb bond lengths are 2.92 Å. Sb3- is bonded in a 9-coordinate geometry to five equivalent Na1+ and four equivalent Mg2+ atoms.