cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1268251
title: Materials Data on LiSn2(PO4)3 by Materials Project

description: LiSn2P3O12 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of two water molecules and one LiSn2P3O11 framework. In the LiSn2P3O11 framework, Li1+ is bonded in a 2-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.74 Å. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded in a distorted linear geometry to three O2- atoms. There are a spread of Sn–O bond distances ranging from 1.28–2.48 Å. In the second Sn4+ site, Sn4+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sn–O bond distances ranging from 1.85–2.14 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.57–1.97 Å. In the second P5+ site, P5+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.11–1.93 Å. In the third P5+ site, P5+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Sn4+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Sn4+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted L-shaped geometry to one Li1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Sn4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Sn4+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Sn4+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Sn4+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+ atom.
DOI: 10.17188/1268252
title: Materials Data on BaY6Si3B6(O12F)2 by Materials Project

description: BaY6(Si3B6O24)F2 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are three shorter (2.81 Å) and six longer (2.94 Å) Ba–O bond lengths. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 8-coordinate geometry to seven O2- and one F1- atom. There are a spread of Y–O bond distances ranging from 2.28–2.55 Å. The Y–F bond length is 2.41 Å. In the second Y3+ site, Y3+ is bonded in a 6-coordinate geometry to five O2- and one F1- atom. There are a spread of Y–O bond distances ranging from 2.29–2.34 Å. The Y–F bond length is 2.39 Å. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with two equivalent BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.43–1.55 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent BO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Y3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Y3+, one B3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Y3+ and two equivalent B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Y3+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+, one Y3+, and two equivalent B3+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, two Y3+, and one B3+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Y3+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Y3+ atoms.
DOI: 10.17188/1268253
title: Materials Data on Hg(BiS2)2 by Materials Project

description: HgBi2S4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to six S2- atoms to form distorted HgS6 octahedra that share corners with two equivalent BiS6 octahedra, corners with four equivalent BiS7 square pyramids, edges with two equivalent HgS6 octahedra, and edges with six equivalent BiS7 square pyramids. The corner-sharing octahedral tilt angles are 66°. There are two shorter (2.40 Å) and four longer (3.24 Å) Hg–S bond lengths. In the second Hg2+ site, Hg2+ is bonded to six S2- atoms to form distorted HgS6 octahedra that share corners with four equivalent BiS6 octahedra, corners with four equivalent BiS7 square pyramids, edges with two equivalent HgS6 octahedra, and edges with six equivalent BiS6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are two shorter (2.39 Å) and four longer (3.27 Å) Hg–S bond lengths. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share corners with three HgS6 octahedra, corners with four equivalent BiS7 square pyramids, edges with three equivalent HgS6 octahedra, edges with four equivalent BiS6 octahedra, and an edgeedge with one BiS7 square pyramid. The corner-sharing octahedra tilt angles range from 8–66°. There are a spread of Bi–S bond distances ranging from 2.65–3.17 Å. In the second Bi3+ site, Bi3+ is bonded to seven S2- atoms to form distorted BiS7 square pyramids that share corners with four HgS6 octahedra, corners with four equivalent BiS6 octahedra, an edgeedge with one BiS6 octahedra, edges with three equivalent HgS6 octahedra, edges with two equivalent BiS7 square pyramids, and faces with two equivalent BiS7 square pyramids. The corner-sharing octahedra tilt angles range from 9–64°. There are a spread of Bi–S bond distances ranging from 2.62–3.48 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to one Hg2+ and four Bi3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Hg2+ and three equivalent Bi3+ atoms. In the third S2- site, S2- is bonded to one Hg2+ and three Bi3+ atoms to form distorted SHgBi3 tetrahedra that share corners with three equivalent SHg2Bi3 square pyramids and corners with three equivalent SHgBi3 tetrahedra. In the fourth S2- site, S2- is bonded to two equivalent Hg2+ and three equivalent Bi3+ atoms to form distorted SHg2Bi3 square pyramids that share corners with two equivalent SHg2Bi3 square pyramids, corners with three equivalent SHgBi3 tetrahedra, and edges with five equivalent SHg2Bi3 square pyramids.
DOI: 10.17188/1268254
title: Materials Data on Sr(GaO2)2 by Materials Project

description: SrGa2O4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.43–3.10 Å. In the second Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.85 Å. There are four inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.86–1.89 Å. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.84–1.89 Å. In the third Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.84–1.91 Å. In the fourth Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. There is one shorter (1.86 Å) and three longer (1.87 Å) Ga–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Sr2+ and two Ga3+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Sr2+ and two Ga3+ atoms. In the third O2- site, O2- is bonded to two Sr2+ and two Ga3+ atoms to form distorted corner-sharing OSr2Ga2 tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two Ga3+ atoms. In the fifth O2- site, O2- is bonded to two Sr2+ and two Ga3+ atoms to form distorted corner-sharing OSr2Ga2 trigonal pyramids. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to one Sr2+ and two Ga3+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+ and two Ga3+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+ and two Ga3+ atoms.
DOI: 10.17188/1268255
title: Materials Data on BaVZnP2O9 (SG:61) 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: 10.17188/1268256
title: Materials Data on Sr2VO4 (SG:33) 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: 10.17188/1268257
title: Materials Data on CsNdNb2O7 by Materials Project

description: CsNdNb2O7 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. Cs1+ is bonded in a distorted body-centered cubic geometry to eight equivalent O2- atoms. There are a spread of Cs–O bond distances ranging from 3.02–3.41 Å. Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.35–2.59 Å. Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.80–2.34 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Nd3+ and two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Nd3+ and two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Cs1+ and one Nb5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Nd3+ and two equivalent Nb5+ atoms.
DOI: 10.17188/1268258
title: Materials Data on Nb2AgPS10 by Materials Project

description: AgNb2PS10 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two AgNb2PS10 sheets oriented in the (1, 0, 0) direction. there are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to eight S+1.60- atoms to form NbS8 hexagonal bipyramids that share an edgeedge with one PS4 tetrahedra and faces with two equivalent NbS8 hexagonal bipyramids. There are a spread of Nb–S bond distances ranging from 2.50–2.68 Å. In the second Nb5+ site, Nb5+ is bonded to eight S+1.60- atoms to form distorted NbS8 hexagonal bipyramids that share an edgeedge with one PS4 tetrahedra and faces with two equivalent NbS8 hexagonal bipyramids. There are a spread of Nb–S bond distances ranging from 2.49–2.68 Å. Ag1+ is bonded in a 6-coordinate geometry to six S+1.60- atoms. There are a spread of Ag–S bond distances ranging from 2.59–3.45 Å. P5+ is bonded to four S+1.60- atoms to form PS4 tetrahedra that share edges with two NbS8 hexagonal bipyramids. There are a spread of P–S bond distances ranging from 2.03–2.08 Å. There are ten inequivalent S+1.60- sites. In the first S+1.60- site, S+1.60- is bonded in a 3-coordinate geometry to two Nb5+ and one P5+ atom. In the second S+1.60- site, S+1.60- is bonded in a 3-coordinate geometry to two Nb5+ and one S+1.60- atom. The S–S bond length is 2.05 Å. In the third S+1.60- site, S+1.60- is bonded in a 2-coordinate geometry to one Nb5+, one Ag1+, and one P5+ atom. In the fourth S+1.60- site, S+1.60- is bonded in a distorted trigonal non-coplanar geometry to one Nb5+, one Ag1+, and one P5+ atom. In the fifth S+1.60- site, S+1.60- is bonded in a 4-coordinate geometry to two Nb5+, one Ag1+, and one S+1.60- atom. The S–S bond length is 2.05 Å. In the sixth S+1.60- site, S+1.60- is bonded in a 3-coordinate geometry to two equivalent Ag1+ and one P5+ atom. In the seventh S+1.60- site, S+1.60- is bonded in a 2-coordinate geometry to two Nb5+ and one S+1.60- atom. The S–S bond length is 2.03 Å. In the eighth S+1.60- site, S+1.60- is bonded in a 2-coordinate geometry to two Nb5+ and one S+1.60- atom. In the ninth S+1.60- site, S+1.60- is bonded in a 3-coordinate geometry to two Nb5+ and one S+1.60- atom. In the tenth S+1.60- site, S+1.60- is bonded in a 4-coordinate geometry to two Nb5+, one Ag1+, and one S+1.60- atom.
DOI: 10.17188/1268259
title: Materials Data on Pr8Sb2S15 by Materials Project

description: Pr8Sb2S15 crystallizes in the tetragonal I4_1cd space group. The structure is three-dimensional. there are four inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.90–3.03 Å. In the second Pr3+ site, Pr3+ is bonded to seven S2- atoms to form a mixture of distorted face, edge, and corner-sharing PrS7 pentagonal bipyramids. There are a spread of Pr–S bond distances ranging from 2.77–3.05 Å. In the third Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.94–3.32 Å. In the fourth Pr3+ site, Pr3+ is bonded to seven S2- atoms to form a mixture of distorted face, edge, and corner-sharing PrS7 pentagonal bipyramids. There are a spread of Pr–S bond distances ranging from 2.76–3.10 Å. Sb3+ is bonded in a 3-coordinate geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.49–3.11 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded to four Pr3+ atoms to form SPr4 tetrahedra that share corners with four equivalent SPr5Sb octahedra and edges with four SPr4Sb trigonal bipyramids. The corner-sharing octahedral tilt angles are 43°. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Pr3+ atoms. In the third S2- site, S2- is bonded to four Pr3+ and one Sb3+ atom to form distorted SPr4Sb trigonal bipyramids that share a cornercorner with one SPr5Sb octahedra, corners with three equivalent SPr5 trigonal bipyramids, an edgeedge with one SPr5Sb octahedra, an edgeedge with one SPr4 tetrahedra, an edgeedge with one SPr5 trigonal bipyramid, and a faceface with one SPr5Sb octahedra. The corner-sharing octahedral tilt angles are 38°. In the fourth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Pr3+ atoms. In the fifth S2- site, S2- is bonded to five Pr3+ and one Sb3+ atom to form distorted SPr5Sb octahedra that share corners with two equivalent SPr5Sb octahedra, corners with two equivalent SPr4 tetrahedra, corners with two SPr4Sb trigonal bipyramids, edges with two SPr4Sb trigonal bipyramids, and faces with two SPr4Sb trigonal bipyramids. The corner-sharing octahedral tilt angles are 52°. In the sixth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Pr3+ and one Sb3+ atom. In the seventh S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Pr3+ and one Sb3+ atom. In the eighth S2- site, S2- is bonded to five Pr3+ atoms to form SPr5 trigonal bipyramids that share a cornercorner with one SPr5Sb octahedra, corners with five SPr4Sb trigonal bipyramids, an edgeedge with one SPr5Sb octahedra, an edgeedge with one SPr4 tetrahedra, an edgeedge with one SPr4Sb trigonal bipyramid, and a faceface with one SPr5Sb octahedra. The corner-sharing octahedral tilt angles are 36°.
DOI: 10.17188/1268260
title: Materials Data on KRb2BiF6 by Materials Project

description: Rb2KBiF6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Rb1+ is bonded to twelve equivalent F1- atoms to form RbF12 cuboctahedra that share corners with twelve equivalent RbF12 cuboctahedra, faces with six equivalent RbF12 cuboctahedra, faces with four equivalent KF6 octahedra, and faces with four equivalent BiF6 octahedra. All Rb–F bond lengths are 3.41 Å. K1+ is bonded to six equivalent F1- atoms to form KF6 octahedra that share corners with six equivalent BiF6 octahedra and faces with eight equivalent RbF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All K–F bond lengths are 2.55 Å. Bi3+ is bonded to six equivalent F1- atoms to form BiF6 octahedra that share corners with six equivalent KF6 octahedra and faces with eight equivalent RbF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Bi–F bond lengths are 2.27 Å. F1- is bonded in a distorted linear geometry to four equivalent Rb1+, one K1+, and one Bi3+ atom.
DOI: 10.17188/1268261
title: Materials Data on SbTe(IF2)3 by Materials Project

description: SbTe(IF2)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sb5+ is bonded to six F1- atoms to form SbF6 octahedra that share corners with two equivalent TeI3F2 square pyramids. There are a spread of Sb–F bond distances ranging from 1.91–1.94 Å. Te4+ is bonded to three I1- and two F1- atoms to form TeI3F2 square pyramids that share corners with two equivalent SbF6 octahedra. The corner-sharing octahedra tilt angles range from 32–49°. There are two shorter (2.70 Å) and one longer (2.71 Å) Te–I bond lengths. There are one shorter (2.88 Å) and one longer (2.95 Å) Te–F bond lengths. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a 2-coordinate geometry to one Te4+ and one F1- atom. The I–F bond length is 3.06 Å. In the second I1- site, I1- is bonded in a 2-coordinate geometry to one Te4+ and one F1- atom. The I–F bond length is 3.05 Å. In the third I1- site, I1- is bonded in a 1-coordinate geometry to one Te4+ and six F1- atoms. There are a spread of I–F bond distances ranging from 3.51–3.75 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Sb5+, one Te4+, and one I1- atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Sb5+ and one Te4+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one Sb5+ and two I1- atoms. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ and two equivalent I1- atoms. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to one Sb5+ and two I1- atoms. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ and one I1- atom.
DOI: 10.17188/1268262
title: Materials Data on TiSO5 by Materials Project

description: TiOSO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with four equivalent SO4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Ti–O bond distances ranging from 1.80–2.14 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 14–25°. There is two shorter (1.47 Å) and two longer (1.49 Å) S–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one S6+ atom. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a linear geometry to one Ti4+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one Ti4+ and one S6+ atom.
DOI: 10.17188/1268270
title: Materials Data on NaSiBO4 by Materials Project

description: NaBSiO4 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.60–2.70 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 pentagonal pyramids that share corners with six equivalent SiO4 tetrahedra, edges with three equivalent BO4 tetrahedra, and a faceface with one NaO6 octahedra. There are three shorter (2.28 Å) and three longer (2.41 Å) Na–O bond lengths. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six equivalent BO4 tetrahedra, corners with six equivalent SiO4 tetrahedra, and a faceface with one NaO6 pentagonal pyramid. There are three shorter (2.41 Å) and three longer (2.60 Å) Na–O bond lengths. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with two equivalent NaO6 octahedra, corners with four equivalent SiO4 tetrahedra, and an edgeedge with one NaO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 62–71°. There are a spread of B–O bond distances ranging from 1.48–1.50 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent NaO6 octahedra, corners with two equivalent NaO6 pentagonal pyramids, and corners with four equivalent BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–84°. There is one shorter (1.63 Å) and three longer (1.64 Å) Si–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one B3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one B3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+, one B3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one B3+, and one Si4+ atom.
DOI: 10.17188/1268271
title: Materials Data on NaI(OF)2 by Materials Project

description: NaI(OF)2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Na1+ is bonded to two equivalent O2- and four equivalent F1- atoms to form edge-sharing NaO2F4 octahedra. Both Na–O bond lengths are 2.39 Å. All Na–F bond lengths are 2.39 Å. O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one I5+ atom. The O–I bond length is 1.80 Å. I5+ is bonded in a distorted see-saw-like geometry to two equivalent O2- and two equivalent F1- atoms. Both I–F bond lengths are 2.07 Å. F1- is bonded in a distorted trigonal planar geometry to two equivalent Na1+ and one I5+ atom.