cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1281857
title: Materials Data on RbVI3 by Materials Project

description: RbVI3 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. Rb1+ is bonded in a distorted q6 geometry to nine I1- atoms. There are a spread of Rb–I bond distances ranging from 3.99–4.10 Å. There are two inequivalent V2+ sites. In the first V2+ site, V2+ is bonded to six equivalent I1- atoms to form face-sharing VI6 octahedra. There are three shorter (2.85 Å) and three longer (2.86 Å) V–I bond lengths. In the second V2+ site, V2+ is bonded to six equivalent I1- atoms to form face-sharing VI6 octahedra. There are three shorter (2.84 Å) and three longer (2.86 Å) V–I bond lengths. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 5-coordinate geometry to three equivalent Rb1+ and two equivalent V2+ atoms. In the second I1- site, I1- is bonded in a 5-coordinate geometry to three equivalent Rb1+ and two equivalent V2+ atoms.
DOI: 10.17188/1281858
title: Materials Data on KAu(CN)2 by Materials Project

description: KAu(CN)2 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six equivalent N3- atoms to form edge-sharing KN6 octahedra. There are three shorter (2.83 Å) and three longer (2.90 Å) K–N bond lengths. In the second K1+ site, K1+ is bonded to six equivalent N3- atoms to form edge-sharing KN6 octahedra. All K–N bond lengths are 2.85 Å. Au1- is bonded in a linear geometry to two equivalent C3+ atoms. Both Au–C bond lengths are 1.99 Å. C3+ is bonded in a distorted single-bond geometry to one Au1- and one N3- atom. The C–N bond length is 1.17 Å. N3- is bonded to three K1+ and one C3+ atom to form a mixture of distorted edge and corner-sharing NK3C tetrahedra.
DOI: 10.17188/1281859
title: Materials Data on K3Co(CN)6 (SG:14) 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: 10.17188/1281860
title: Materials Data on ZrNCl by Materials Project

description: ZrNCl crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of two ZrNCl sheets oriented in the (0, 0, 1) direction. Zr4+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent N3- and three equivalent Cl1- atoms. All Zr–N bond lengths are 2.10 Å. All Zr–Cl bond lengths are 2.78 Å. N3- is bonded in a trigonal non-coplanar geometry to three equivalent Zr4+ atoms. Cl1- is bonded in a 3-coordinate geometry to three equivalent Zr4+ atoms.
DOI: 10.17188/1281862
title: Materials Data on Al(ICl2)3 by Materials Project

description: Al(ICl3)2I crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight hydriodic acid molecules and eight Al(ICl3)2 clusters. In each Al(ICl3)2 cluster, Al3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Al–Cl bond distances ranging from 2.11–2.22 Å. There are two inequivalent I1+ sites. In the first I1+ site, I1+ is bonded in a linear geometry to two Cl1- atoms. There are one shorter (2.38 Å) and one longer (2.86 Å) I–Cl bond lengths. In the second I1+ site, I1+ is bonded in a linear geometry to two Cl1- atoms. There are one shorter (2.37 Å) and one longer (2.90 Å) I–Cl bond lengths. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Al3+ and one I1+ atom. In the second Cl1- site, Cl1- is bonded in a distorted water-like geometry to one Al3+ and one I1+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one I1+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one I1+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom.
DOI: 10.17188/1281863
title: Materials Data on MnSbPt by Materials Project

description: PtMnSb is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mn3+ is bonded in a body-centered cubic geometry to four equivalent Pt2- and four equivalent Sb1- atoms. All Mn–Pt bond lengths are 2.66 Å. All Mn–Sb bond lengths are 2.66 Å. Pt2- is bonded to four equivalent Mn3+ and six equivalent Sb1- atoms to form distorted PtMn4Sb6 tetrahedra that share corners with four equivalent SbMn4Pt6 tetrahedra, corners with six equivalent PtMn4Sb6 tetrahedra, edges with six equivalent SbMn4Pt6 tetrahedra, and faces with twelve equivalent PtMn4Sb6 tetrahedra. All Pt–Sb bond lengths are 3.07 Å. Sb1- is bonded to four equivalent Mn3+ and six equivalent Pt2- atoms to form distorted SbMn4Pt6 tetrahedra that share corners with four equivalent PtMn4Sb6 tetrahedra, corners with six equivalent SbMn4Pt6 tetrahedra, edges with six equivalent PtMn4Sb6 tetrahedra, and faces with twelve equivalent SbMn4Pt6 tetrahedra.
DOI: 10.17188/1281864
title: Materials Data on Gd(C2N3)3 by Materials Project

description: Gd(C2N3)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Gd3+ is bonded in a 9-coordinate geometry to nine N3- atoms. There are a spread of Gd–N bond distances ranging from 2.48–2.87 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.30 Å) C–N bond length. In the second C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.31 Å) C–N bond length. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted bent 120 degrees geometry to one Gd3+ and two equivalent C4+ atoms. In the second N3- site, N3- is bonded in a distorted bent 150 degrees geometry to one Gd3+ and one C4+ atom. In the third N3- site, N3- is bonded in a distorted linear geometry to one Gd3+ and one C4+ atom. In the fourth N3- site, N3- is bonded in a bent 120 degrees geometry to one Gd3+ and two equivalent C4+ atoms.
DOI: 10.17188/1281865
title: Materials Data on UVN2 by Materials Project

description: UVN2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. U3+ is bonded to seven N3- atoms to form distorted UN7 pentagonal bipyramids that share corners with four equivalent UN7 pentagonal bipyramids, corners with three equivalent VN5 trigonal bipyramids, edges with four equivalent UN7 pentagonal bipyramids, edges with seven equivalent VN5 trigonal bipyramids, and faces with two equivalent UN7 pentagonal bipyramids. There are a spread of U–N bond distances ranging from 2.33–2.47 Å. V3+ is bonded to five N3- atoms to form VN5 trigonal bipyramids that share corners with three equivalent UN7 pentagonal bipyramids, corners with four equivalent VN5 trigonal bipyramids, edges with seven equivalent UN7 pentagonal bipyramids, and edges with two equivalent VN5 trigonal bipyramids. There are a spread of V–N bond distances ranging from 2.05–2.13 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to four equivalent U3+ and two equivalent V3+ atoms to form a mixture of edge, face, and corner-sharing NU4V2 octahedra. The corner-sharing octahedra tilt angles range from 14–59°. In the second N3- site, N3- is bonded to three equivalent U3+ and three equivalent V3+ atoms to form a mixture of edge, face, and corner-sharing NU3V3 octahedra. The corner-sharing octahedra tilt angles range from 14–59°.
DOI: 10.17188/1281866
title: Materials Data on Ni3Sb by Materials Project

description: Ni3Sb is beta Cu3Ti structured and crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are two inequivalent Ni1+ sites. In the first Ni1+ site, Ni1+ is bonded to four equivalent Sb3- atoms to form a mixture of edge and corner-sharing NiSb4 trigonal pyramids. There are three shorter (2.60 Å) and one longer (2.66 Å) Ni–Sb bond lengths. In the second Ni1+ site, Ni1+ is bonded in a see-saw-like geometry to four equivalent Sb3- atoms. There are two shorter (2.66 Å) and two longer (2.68 Å) Ni–Sb bond lengths. Sb3- is bonded to twelve Ni1+ atoms to form a mixture of edge, face, and corner-sharing SbNi12 cuboctahedra.
DOI: 10.17188/1281867
title: Materials Data on K2S5 by Materials Project

description: K2S5 crystallizes in the orthorhombic P2_12_12_1 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 eight S+0.40- atoms. There are a spread of K–S bond distances ranging from 3.23–3.58 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S+0.40- atoms. There are a spread of K–S bond distances ranging from 3.23–3.68 Å. There are five inequivalent S+0.40- sites. In the first S+0.40- site, S+0.40- is bonded in a distorted rectangular see-saw-like geometry to three K1+ and one S+0.40- atom. The S–S bond length is 2.02 Å. In the second S+0.40- site, S+0.40- is bonded in a distorted trigonal non-coplanar geometry to three S+0.40- atoms. There are one shorter (2.03 Å) and one longer (2.42 Å) S–S bond lengths. In the third S+0.40- site, S+0.40- is bonded in a 5-coordinate geometry to four K1+ and one S+0.40- atom. The S–S bond length is 2.02 Å. In the fourth S+0.40- site, S+0.40- is bonded to five K1+ and one S+0.40- atom to form a mixture of distorted edge and corner-sharing SK5S octahedra. The corner-sharing octahedra tilt angles range from 2–45°. In the fifth S+0.40- site, S+0.40- is bonded in a 5-coordinate geometry to three K1+ and two S+0.40- atoms.
DOI: 10.17188/1281868
title: Materials Data on La3Co4Sn13 by Materials Project

description: La3Co4Sn13 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. La is bonded in a 12-coordinate geometry to four equivalent Co and twelve equivalent Sn atoms. All La–Co bond lengths are 3.43 Å. There are four shorter (3.36 Å) and eight longer (3.45 Å) La–Sn bond lengths. Co is bonded in a 6-coordinate geometry to three equivalent La and six equivalent Sn atoms. All Co–Sn bond lengths are 2.63 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a cuboctahedral geometry to twelve equivalent Sn atoms. All Sn–Sn bond lengths are 3.30 Å. In the second Sn site, Sn is bonded in a 9-coordinate geometry to three equivalent La, two equivalent Co, and four Sn atoms. There are one shorter (3.05 Å) and two longer (3.26 Å) Sn–Sn bond lengths.
DOI: 10.17188/1281869
title: Materials Data on UNi2Sn by Materials Project

description: UNi2Sn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. U is bonded in a distorted body-centered cubic geometry to eight equivalent Ni and six equivalent Sn atoms. All U–Ni bond lengths are 2.80 Å. All U–Sn bond lengths are 3.23 Å. Ni is bonded in a body-centered cubic geometry to four equivalent U and four equivalent Sn atoms. All Ni–Sn bond lengths are 2.80 Å. Sn is bonded in a 8-coordinate geometry to six equivalent U and eight equivalent Ni atoms.
DOI: 10.17188/1281870
title: Materials Data on ThNiSn by Materials Project

description: ThNiSn is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Th is bonded in a body-centered cubic geometry to four equivalent Ni and four equivalent Sn atoms. All Th–Ni bond lengths are 3.04 Å. All Th–Sn bond lengths are 3.04 Å. Ni is bonded to four equivalent Th atoms to form NiTh4 tetrahedra that share corners with four equivalent SnTh4 tetrahedra, corners with twelve equivalent NiTh4 tetrahedra, and edges with six equivalent SnTh4 tetrahedra. Sn is bonded to four equivalent Th atoms to form SnTh4 tetrahedra that share corners with four equivalent NiTh4 tetrahedra, corners with twelve equivalent SnTh4 tetrahedra, and edges with six equivalent NiTh4 tetrahedra.
DOI: 10.17188/1281871
title: Materials Data on Re2Cl7O3 by Materials Project

description: Re2O3Cl7 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two Re2O3Cl7 clusters. there are two inequivalent Re+6.50+ sites. In the first Re+6.50+ site, Re+6.50+ is bonded in a 1-coordinate geometry to two O2- and four Cl1- atoms. There are one shorter (1.69 Å) and one longer (2.46 Å) Re–O bond lengths. There are three shorter (2.30 Å) and one longer (2.31 Å) Re–Cl bond lengths. In the second Re+6.50+ site, Re+6.50+ is bonded in a 2-coordinate geometry to two O2- and four Cl1- atoms. There is one shorter (1.71 Å) and one longer (1.75 Å) Re–O bond length. There are a spread of Re–Cl bond distances ranging from 2.28–2.72 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Re+6.50+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one Re+6.50+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Re+6.50+ atom. There are seven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted water-like geometry to two equivalent Re+6.50+ atoms. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Re+6.50+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Re+6.50+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Re+6.50+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Re+6.50+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Re+6.50+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Re+6.50+ atom.
DOI: 10.17188/1281872
title: Materials Data on UNiSn by Materials Project

description: UNiSn is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. U is bonded to six equivalent Ni and four equivalent Sn atoms to form a mixture of distorted face and corner-sharing UNi6Sn4 tetrahedra. All U–Ni bond lengths are 3.34 Å. All U–Sn bond lengths are 2.89 Å. Ni is bonded in a distorted q6 geometry to six equivalent U and four equivalent Sn atoms. All Ni–Sn bond lengths are 2.89 Å. Sn is bonded in a body-centered cubic geometry to four equivalent U and four equivalent Ni atoms.
DOI: 10.17188/1281873
title: Materials Data on ThPb by Materials Project

description: ThPb crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Th is bonded in a 4-coordinate geometry to eight equivalent Pb atoms. There are four shorter (3.33 Å) and four longer (3.65 Å) Th–Pb bond lengths. Pb is bonded in a 4-coordinate geometry to eight equivalent Th atoms.
DOI: 10.17188/1281878
title: Materials Data on MnTe by Materials Project

description: MnTe is Hausmannite-like structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are four inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six Te2- atoms to form distorted MnTe6 octahedra that share corners with nine MnTe4 tetrahedra, edges with six MnTe6 octahedra, and a faceface with one MnTe4 tetrahedra. There are a spread of Mn–Te bond distances ranging from 2.76–3.15 Å. In the second Mn2+ site, Mn2+ is bonded to four Te2- atoms to form MnTe4 tetrahedra that share corners with nine MnTe6 octahedra, corners with two equivalent MnTe4 tetrahedra, edges with two equivalent MnTe4 tetrahedra, and a faceface with one MnTe6 octahedra. The corner-sharing octahedra tilt angles range from 53–61°. There are a spread of Mn–Te bond distances ranging from 2.61–2.71 Å. In the third Mn2+ site, Mn2+ is bonded to four Te2- atoms to form MnTe4 tetrahedra that share corners with nine MnTe6 octahedra, corners with two equivalent MnTe4 tetrahedra, edges with two equivalent MnTe4 tetrahedra, and a faceface with one MnTe6 octahedra. The corner-sharing octahedra tilt angles range from 53–61°. There are a spread of Mn–Te bond distances ranging from 2.61–2.70 Å. In the fourth Mn2+ site, Mn2+ is bonded to six Te2- atoms to form distorted MnTe6 octahedra that share corners with nine MnTe4 tetrahedra, edges with six MnTe6 octahedra, and a faceface with one MnTe4 tetrahedra. There are a spread of Mn–Te bond distances ranging from 2.77–3.14 Å. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to four Mn2+ atoms to form a mixture of distorted corner and edge-sharing TeMn4 trigonal pyramids. In the second Te2- site, Te2- is bonded in a 6-coordinate geometry to six Mn2+ atoms. In the third Te2- site, Te2- is bonded to four Mn2+ atoms to form a mixture of distorted corner and edge-sharing TeMn4 trigonal pyramids. In the fourth Te2- site, Te2- is bonded in a 6-coordinate geometry to six Mn2+ atoms.
DOI: 10.17188/1281880
title: Materials Data on YbIn4Ni by Materials Project

description: YbNiIn4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Yb sites. In the first Yb site, Yb is bonded in a 11-coordinate geometry to two equivalent Ni and thirteen In atoms. There are one shorter (3.25 Å) and one longer (3.29 Å) Yb–Ni bond lengths. There are a spread of Yb–In bond distances ranging from 3.25–3.83 Å. In the second Yb site, Yb is bonded in a 7-coordinate geometry to two equivalent Ni and thirteen In atoms. Both Yb–Ni bond lengths are 3.25 Å. There are a spread of Yb–In bond distances ranging from 3.26–3.86 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to two equivalent Yb and seven In atoms. There are a spread of Ni–In bond distances ranging from 2.62–2.76 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to two equivalent Yb and seven In atoms. There are a spread of Ni–In bond distances ranging from 2.62–2.77 Å. There are eight inequivalent In sites. In the first In site, In is bonded in a 2-coordinate geometry to three Yb, one Ni, and four In atoms. There are a spread of In–In bond distances ranging from 3.09–3.15 Å. In the second In site, In is bonded in a 12-coordinate geometry to three Yb, three Ni, and one In atom. The In–In bond length is 3.12 Å. In the third In site, In is bonded in a 2-coordinate geometry to three Yb, one Ni, and four In atoms. There are a spread of In–In bond distances ranging from 3.09–3.12 Å. In the fourth In site, In is bonded in a 12-coordinate geometry to three Yb, three Ni, and one In atom. The In–In bond length is 3.15 Å. In the fifth In site, In is bonded in a 12-coordinate geometry to three Yb, three Ni, and one In atom. The In–In bond length is 3.13 Å. In the sixth In site, In is bonded in a distorted q6 geometry to four Yb and six In atoms. The In–In bond length is 3.11 Å. In the seventh In site, In is bonded in a distorted q6 geometry to four Yb and six In atoms. In the eighth In site, In is bonded in a 12-coordinate geometry to three Yb, three Ni, and one In atom.
DOI: 10.17188/1281881
title: Materials Data on K2Cd2(SO4)3 by Materials Project

description: K2Cd2(SO4)3 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.90–3.30 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.71–3.15 Å. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.30–2.36 Å. In the second Cd2+ site, Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.27–2.40 Å. There are three inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four CdO6 octahedra. The corner-sharing octahedra tilt angles range from 18–53°. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four CdO6 octahedra. The corner-sharing octahedra tilt angles range from 26–54°. There is three shorter (1.49 Å) and one longer (1.50 Å) S–O bond length. In the third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four CdO6 octahedra. The corner-sharing octahedra tilt angles range from 31–57°. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Cd2+, and one S6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Cd2+, and one S6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Cd2+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Cd2+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+, one Cd2+, and one S6+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Cd2+, and one S6+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Cd2+, and one S6+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Cd2+, and one S6+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Cd2+, and one S6+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Cd2+, and one S6+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cd2+ and one S6+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Cd2+, and one S6+ atom.
DOI: 10.17188/1281882
title: Materials Data on CsLiSO4 by Materials Project

description: LiCsSO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 3-coordinate geometry to eleven O2- atoms. There are a spread of Cs–O bond distances ranging from 3.11–3.73 Å. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent SO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–1.98 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra. There is two shorter (1.49 Å) and two longer (1.50 Å) S–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent Cs1+, one Li1+, and one S6+ atom. In the second O2- site, O2- is bonded in a linear geometry to three equivalent Cs1+, one Li1+, and one S6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent Cs1+, one Li1+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Cs1+, one Li1+, and one S6+ atom.
DOI: 10.17188/1281883
title: Materials Data on KNO3 by Materials Project

description: KNO3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded to seven O2- atoms to form a mixture of distorted edge and corner-sharing KO7 pentagonal bipyramids. There are a spread of K–O bond distances ranging from 2.76–2.91 Å. N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.27 Å) and one longer (1.28 Å) N–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent K1+ and one N5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one N5+ atom.