cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1203617
title: Materials Data on TlAgSe by Materials Project

description: AgTlSe crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ag1+ is bonded in a 4-coordinate geometry to four equivalent Tl1+ and four equivalent Se2- atoms. There are a spread of Ag–Tl bond distances ranging from 3.30–3.43 Å. There are a spread of Ag–Se bond distances ranging from 2.70–3.05 Å. Tl1+ is bonded in a 12-coordinate geometry to four equivalent Ag1+ and six equivalent Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.28–3.61 Å. Se2- is bonded in a 3-coordinate geometry to four equivalent Ag1+ and six equivalent Tl1+ atoms.
DOI: 10.17188/1203618
title: Materials Data on LuB2Ru by Materials Project

description: LuRuB2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Lu3+ is bonded in a 8-coordinate geometry to eight equivalent B3- atoms. There are a spread of Lu–B bond distances ranging from 2.57–2.93 Å. Ru3+ is bonded in a 6-coordinate geometry to six equivalent B3- atoms. There are a spread of Ru–B bond distances ranging from 2.23–2.26 Å. B3- is bonded in a 9-coordinate geometry to four equivalent Lu3+, three equivalent Ru3+, and two equivalent B3- atoms. There is one shorter (1.75 Å) and one longer (1.86 Å) B–B bond length.
DOI: 10.17188/1203619
title: Materials Data on Ho(SiNi)2 by Materials Project

description: Ho(NiSi)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ho3+ is bonded in a distorted body-centered cubic geometry to eight equivalent Si4- atoms. All Ho–Si bond lengths are 3.04 Å. Ni+2.50+ is bonded to four equivalent Si4- atoms to form a mixture of edge and corner-sharing NiSi4 tetrahedra. All Ni–Si bond lengths are 2.30 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Ho3+, four equivalent Ni+2.50+, and one Si4- atom. The Si–Si bond length is 2.40 Å.
DOI: 10.17188/1203620
title: Materials Data on LaSi2Ru3 by Materials Project

description: LaRu3Si2 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. La2+ is bonded in a hexagonal planar geometry to six equivalent Si4- atoms. All La–Si bond lengths are 3.29 Å. Ru2+ is bonded in a square co-planar geometry to four equivalent Si4- atoms. All Ru–Si bond lengths are 2.44 Å. Si4- is bonded in a 9-coordinate geometry to three equivalent La2+ and six equivalent Ru2+ atoms.
DOI: 10.17188/1203621
title: Materials Data on Ca3SnO by Materials Project

description: Ca3SnO is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ca is bonded in a linear geometry to four equivalent Sn and two equivalent O atoms. All Ca–Sn bond lengths are 3.43 Å. Both Ca–O bond lengths are 2.43 Å. Sn is bonded to twelve equivalent Ca atoms to form SnCa12 cuboctahedra that share corners with twelve equivalent SnCa12 cuboctahedra, faces with six equivalent SnCa12 cuboctahedra, and faces with eight equivalent OCa6 octahedra. O is bonded to six equivalent Ca atoms to form OCa6 octahedra that share corners with six equivalent OCa6 octahedra and faces with eight equivalent SnCa12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1203622
title: Materials Data on Ba3PbO by Materials Project

description: Ba3PbO is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ba is bonded in a linear geometry to four equivalent Pb and two equivalent O atoms. All Ba–Pb bond lengths are 3.93 Å. Both Ba–O bond lengths are 2.78 Å. Pb is bonded to twelve equivalent Ba atoms to form PbBa12 cuboctahedra that share corners with twelve equivalent PbBa12 cuboctahedra, faces with six equivalent PbBa12 cuboctahedra, and faces with eight equivalent OBa6 octahedra. O is bonded to six equivalent Ba atoms to form OBa6 octahedra that share corners with six equivalent OBa6 octahedra and faces with eight equivalent PbBa12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1203623
title: Materials Data on Ba3SnO by Materials Project

description: Ba3SnO is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ba is bonded in a linear geometry to four equivalent Sn and two equivalent O atoms. All Ba–Sn bond lengths are 3.91 Å. Both Ba–O bond lengths are 2.76 Å. Sn is bonded to twelve equivalent Ba atoms to form SnBa12 cuboctahedra that share corners with twelve equivalent SnBa12 cuboctahedra, faces with six equivalent SnBa12 cuboctahedra, and faces with eight equivalent OBa6 octahedra. O is bonded to six equivalent Ba atoms to form OBa6 octahedra that share corners with six equivalent OBa6 octahedra and faces with eight equivalent SnBa12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1203624
title: Materials Data on Cd2P3I by Materials Project

description: Cd2P3I crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a 5-coordinate geometry to three P1- and two equivalent I1- atoms. There are a spread of Cd–P bond distances ranging from 2.63–2.69 Å. There are one shorter (3.05 Å) and one longer (3.28 Å) Cd–I bond lengths. In the second Cd2+ site, Cd2+ is bonded to three P1- and two equivalent I1- atoms to form distorted CdP3I2 trigonal bipyramids that share corners with six PCd2P2 tetrahedra and corners with four equivalent CdP3I2 trigonal bipyramids. There are a spread of Cd–P bond distances ranging from 2.63–2.68 Å. There are one shorter (3.05 Å) and one longer (3.27 Å) Cd–I bond lengths. There are three inequivalent P1- sites. In the first P1- site, P1- is bonded to two Cd2+ and two P1- atoms to form distorted PCd2P2 tetrahedra that share corners with six PCd2P2 tetrahedra and corners with two equivalent CdP3I2 trigonal bipyramids. Both P–P bond lengths are 2.22 Å. In the second P1- site, P1- is bonded to two equivalent Cd2+ and two P1- atoms to form distorted PCd2P2 tetrahedra that share corners with six PCd2P2 tetrahedra and a cornercorner with one CdP3I2 trigonal bipyramid. The P–P bond length is 2.20 Å. In the third P1- site, P1- is bonded to two equivalent Cd2+ and two P1- atoms to form distorted PCd2P2 tetrahedra that share corners with six PCd2P2 tetrahedra and corners with three equivalent CdP3I2 trigonal bipyramids. I1- is bonded in a distorted rectangular see-saw-like geometry to four Cd2+ atoms.
DOI: 10.17188/1203625
title: Materials Data on Cd2P3Br by Materials Project

description: Cd2P3Br crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to three P1- and two equivalent Br1- atoms to form distorted CdP3Br2 trigonal bipyramids that share corners with six PCd2P2 tetrahedra, corners with seven CdP3Br2 trigonal bipyramids, and an edgeedge with one CdP3Br2 trigonal bipyramid. There are a spread of Cd–P bond distances ranging from 2.59–2.67 Å. There are one shorter (2.89 Å) and one longer (3.31 Å) Cd–Br bond lengths. In the second Cd2+ site, Cd2+ is bonded to three P1- and two equivalent Br1- atoms to form distorted CdP3Br2 trigonal bipyramids that share corners with six PCd2P2 tetrahedra, corners with seven CdP3Br2 trigonal bipyramids, and an edgeedge with one CdP3Br2 trigonal bipyramid. There are a spread of Cd–P bond distances ranging from 2.59–2.68 Å. There are one shorter (2.89 Å) and one longer (3.31 Å) Cd–Br bond lengths. There are three inequivalent P1- sites. In the first P1- site, P1- is bonded to two Cd2+ and two P1- atoms to form distorted PCd2P2 tetrahedra that share corners with six PCd2P2 tetrahedra and corners with four CdP3Br2 trigonal bipyramids. Both P–P bond lengths are 2.21 Å. In the second P1- site, P1- is bonded to two equivalent Cd2+ and two P1- atoms to form distorted PCd2P2 tetrahedra that share corners with six PCd2P2 tetrahedra and corners with four CdP3Br2 trigonal bipyramids. The P–P bond length is 2.20 Å. In the third P1- site, P1- is bonded to two equivalent Cd2+ and two P1- atoms to form distorted PCd2P2 tetrahedra that share corners with six PCd2P2 tetrahedra and corners with four CdP3Br2 trigonal bipyramids. Br1- is bonded in a rectangular see-saw-like geometry to four Cd2+ atoms.
DOI: 10.17188/1203626
title: Materials Data on Cd2P3Cl by Materials Project

description: Cd2P3Cl crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a 4-coordinate geometry to three P1- and two equivalent Cl1- atoms. There are a spread of Cd–P bond distances ranging from 2.57–2.67 Å. There are one shorter (2.73 Å) and one longer (3.43 Å) Cd–Cl bond lengths. In the second Cd2+ site, Cd2+ is bonded in a 5-coordinate geometry to three P1- and two equivalent Cl1- atoms. There are a spread of Cd–P bond distances ranging from 2.57–2.67 Å. There are one shorter (2.72 Å) and one longer (3.42 Å) Cd–Cl bond lengths. There are three inequivalent P1- sites. In the first P1- site, P1- is bonded to two Cd2+ and two P1- atoms to form distorted corner-sharing PCd2P2 tetrahedra. Both P–P bond lengths are 2.21 Å. In the second P1- site, P1- is bonded to two equivalent Cd2+ and two P1- atoms to form distorted corner-sharing PCd2P2 trigonal pyramids. The P–P bond length is 2.20 Å. In the third P1- site, P1- is bonded to two equivalent Cd2+ and two P1- atoms to form distorted corner-sharing PCd2P2 trigonal pyramids. Cl1- is bonded in a distorted L-shaped geometry to four Cd2+ atoms.
DOI: 10.17188/1203627
title: Materials Data on GeAsSe by Materials Project

description: GeAsSe crystallizes in the orthorhombic Pnna space group. The structure is two-dimensional and consists of two GeAsSe sheets oriented in the (0, 0, 1) direction. there are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to two equivalent As2- and two equivalent Se2- atoms to form corner-sharing GeAs2Se2 tetrahedra. Both Ge–As bond lengths are 2.51 Å. Both Ge–Se bond lengths are 2.39 Å. In the second Ge4+ site, Ge4+ is bonded to two equivalent As2- and two equivalent Se2- atoms to form corner-sharing GeAs2Se2 tetrahedra. Both Ge–As bond lengths are 2.50 Å. Both Ge–Se bond lengths are 2.41 Å. As2- is bonded in a distorted trigonal non-coplanar geometry to two Ge4+ and one As2- atom. The As–As bond length is 2.49 Å. Se2- is bonded in an L-shaped geometry to two Ge4+ atoms.
DOI: 10.17188/1203628
title: Materials Data on Li6VCl8 by Materials Project

description: Li6VCl8 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li1+ is bonded to six Cl1- atoms to form LiCl6 octahedra that share corners with six equivalent LiCl6 octahedra, edges with two equivalent VCl6 octahedra, and edges with eight equivalent LiCl6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. All Li–Cl bond lengths are 2.58 Å. V2+ is bonded to six equivalent Cl1- atoms to form VCl6 octahedra that share edges with twelve equivalent LiCl6 octahedra. All V–Cl bond lengths are 2.48 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to four equivalent Li1+ and one V2+ atom to form ClLi4V square pyramids that share corners with nine equivalent ClLi4V square pyramids, edges with four equivalent ClLi6 octahedra, and edges with four equivalent ClLi4V square pyramids. In the second Cl1- site, Cl1- is bonded to six equivalent Li1+ atoms to form ClLi6 octahedra that share corners with six equivalent ClLi6 octahedra and edges with twelve equivalent ClLi4V square pyramids. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1203629
title: Materials Data on Te6Br2O11 by Materials Project

description: Te6O11Br2 crystallizes in the orthorhombic Cmcm space group. The structure is one-dimensional and consists of two Te6O11Br2 ribbons oriented in the (0, 0, 1) direction. there are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and two equivalent Br1- atoms. There is two shorter (1.93 Å) and one longer (1.98 Å) Te–O bond length. Both Te–Br bond lengths are 3.12 Å. In the second Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.93–2.21 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Te4+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Te4+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Te4+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Te4+ atoms. Br1- is bonded in a 8-coordinate geometry to two equivalent Te4+ atoms.
DOI: 10.17188/1203630
title: Materials Data on Sn2ClF3 by Materials Project

description: Sn2ClF3 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a 3-coordinate geometry to three F1- atoms. There are one shorter (2.15 Å) and two longer (2.16 Å) Sn–F bond lengths. In the second Sn2+ site, Sn2+ is bonded in a 3-coordinate geometry to three equivalent Cl1- and three F1- atoms. There are one shorter (3.18 Å) and two longer (3.19 Å) Sn–Cl bond lengths. All Sn–F bond lengths are 2.21 Å. Cl1- is bonded in a 12-coordinate geometry to three equivalent Sn2+ and nine F1- atoms. There are a spread of Cl–F bond distances ranging from 3.24–3.52 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Sn2+ and three equivalent Cl1- atoms. In the second F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Sn2+ and three equivalent Cl1- atoms. In the third F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Sn2+ and three equivalent Cl1- atoms.
DOI: 10.17188/1203631
title: Materials Data on PrIO by Materials Project

description: IOPr crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of one IOPr sheet oriented in the (0, 0, 1) direction. Pr3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent I1- atoms. All Pr–O bond lengths are 2.38 Å. All Pr–I bond lengths are 3.49 Å. O2- is bonded to four equivalent Pr3+ atoms to form a mixture of edge and corner-sharing OPr4 tetrahedra. I1- is bonded in a 4-coordinate geometry to four equivalent Pr3+ atoms.
DOI: 10.17188/1203632
title: Materials Data on LaTlO3 by Materials Project

description: LaTlO3 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.28–2.74 Å. Tl3+ is bonded to six O2- atoms to form distorted edge-sharing TlO6 octahedra. There are three shorter (2.29 Å) and three longer (2.61 Å) Tl–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to three equivalent La3+ atoms. In the second O2- site, O2- is bonded to three equivalent La3+ and three equivalent Tl3+ atoms to form OLa3Tl3 octahedra that share corners with six equivalent OLaTl3 tetrahedra, edges with six equivalent OLa3Tl3 octahedra, and edges with three equivalent OLaTl3 tetrahedra. In the third O2- site, O2- is bonded to one La3+ and three equivalent Tl3+ atoms to form distorted OLaTl3 tetrahedra that share corners with six equivalent OLa3Tl3 octahedra, corners with six equivalent OLaTl3 tetrahedra, and edges with three equivalent OLa3Tl3 octahedra. The corner-sharing octahedra tilt angles range from 15–54°.
DOI: 10.17188/1203633
title: Materials Data on Bi2PdO4 by Materials Project

description: PdBi2O4 crystallizes in the tetragonal P4/ncc space group. The structure is three-dimensional. Pd2+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Pd–O bond lengths are 2.05 Å. Bi3+ is bonded to six equivalent O2- atoms to form a mixture of distorted edge and corner-sharing BiO6 pentagonal pyramids. There are a spread of Bi–O bond distances ranging from 2.21–2.74 Å. O2- is bonded in a 4-coordinate geometry to one Pd2+ and three equivalent Bi3+ atoms.
DOI: 10.17188/1203634
title: Materials Data on Pr2MgNi2 by Materials Project

description: MgPr2Ni2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Mg is bonded to eight equivalent Pr and four equivalent Ni atoms to form a mixture of distorted face and corner-sharing MgPr8Ni4 cuboctahedra. All Mg–Pr bond lengths are 3.40 Å. All Mg–Ni bond lengths are 3.01 Å. Pr is bonded in a 6-coordinate geometry to four equivalent Mg and six equivalent Ni atoms. There are two shorter (2.94 Å) and four longer (2.98 Å) Pr–Ni bond lengths. Ni is bonded in a 9-coordinate geometry to two equivalent Mg, six equivalent Pr, and one Ni atom. The Ni–Ni bond length is 2.53 Å.
DOI: 10.17188/1203635
title: Materials Data on Ti(SeO3)2 by Materials Project

description: Ti(SeO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ti4+ is bonded in an octahedral geometry to six O2- atoms. There is two shorter (1.94 Å) and four longer (1.99 Å) Ti–O bond length. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.74 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Ti4+ and one Se4+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one Se4+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one Se4+ atom.
DOI: 10.17188/1203636
title: Materials Data on UBr5 by Materials Project

description: UBr4Br crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two hydrobromic acid molecules and two uranium bromide molecules.
DOI: 10.17188/1203637
title: Materials Data on SICl7 by Materials Project

description: SCl3ICl4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four ICl4 clusters and four SCl3 clusters. In each ICl4 cluster, I5+ is bonded in a rectangular see-saw-like geometry to four Cl1- atoms. There are a spread of I–Cl bond distances ranging from 2.47–2.61 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one I5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one I5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one I5+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one I5+ atom. In each SCl3 cluster, S2+ is bonded in a distorted trigonal non-coplanar geometry to three Cl1- atoms. All S–Cl bond lengths are 2.03 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one S2+ 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 S2+ atom.
DOI: 10.17188/1203638
title: Materials Data on Nd2(SO4)3 by Materials Project

description: Nd2(SO4)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.39–2.78 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.48 Å) and two longer (1.51 Å) S–O bond length. In the second S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.46–1.52 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nd3+ and one S6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Nd3+ and one S6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Nd3+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nd3+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Nd3+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Nd3+ and one S6+ atom.
DOI: 10.17188/1203641
title: Materials Data on CsS by Materials Project

description: SCs is alpha boron-derived structured and crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Cs1+ is bonded in a 6-coordinate geometry to six equivalent S1- atoms. There are four shorter (3.52 Å) and two longer (3.61 Å) Cs–S bond lengths. S1- is bonded in a 7-coordinate geometry to six equivalent Cs1+ and one S1- atom. The S–S bond length is 2.12 Å.
DOI: 10.17188/1203642
title: Materials Data on Sn5Sb2S9 by Materials Project

description: Sn5Sb2S9 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are three inequivalent Sn+3.60+ sites. In the first Sn+3.60+ site, Sn+3.60+ is bonded in an octahedral geometry to six S2- atoms. There are a spread of Sn–S bond distances ranging from 2.55–2.63 Å. In the second Sn+3.60+ site, Sn+3.60+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Sn–S bond distances ranging from 2.68–2.98 Å. In the third Sn+3.60+ site, Sn+3.60+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Sn–S bond distances ranging from 2.61–3.04 Å. Sb is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.48–2.91 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three Sn+3.60+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to two Sn+3.60+ and one Sb atom. In the third S2- site, S2- is bonded in a 3-coordinate geometry to two Sn+3.60+ and one Sb atom. In the fourth S2- site, S2- is bonded in an octahedral geometry to four Sn+3.60+ and two equivalent Sb atoms. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to two Sn+3.60+ and one Sb atom.
DOI: 10.17188/1203643
title: Materials Data on NaSbF4 by Materials Project

description: NaSbF4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded to six F1- atoms to form distorted corner-sharing NaF6 octahedra. The corner-sharing octahedra tilt angles range from 52–64°. There are a spread of Na–F bond distances ranging from 2.30–2.49 Å. Sb3+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Sb–F bond distances ranging from 2.00–2.53 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Na1+ and one Sb3+ atom. In the second F1- site, F1- is bonded in a trigonal planar geometry to two equivalent Na1+ and one Sb3+ atom. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to one Na1+ and two equivalent Sb3+ atoms. In the fourth F1- site, F1- is bonded in a distorted water-like geometry to one Na1+ and one Sb3+ atom.
DOI: 10.17188/1203644
title: Materials Data on LiAg2Sn by Materials Project

description: LiAg2Sn 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 eight equivalent Ag and six equivalent Sn atoms. All Li–Ag bond lengths are 2.90 Å. All Li–Sn bond lengths are 3.35 Å. Ag is bonded in a distorted body-centered cubic geometry to four equivalent Li and four equivalent Sn atoms. All Ag–Sn bond lengths are 2.90 Å. Sn is bonded in a 8-coordinate geometry to six equivalent Li and eight equivalent Ag atoms.