cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1265121
title: Materials Data on KSnPO5 by Materials Project

description: KSnOPO4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.70–3.30 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.64–3.07 Å. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent SnO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of Sn–O bond distances ranging from 1.99–2.18 Å. In the second Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent SnO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of Sn–O bond distances ranging from 2.01–2.16 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 four SnO6 octahedra. The corner-sharing octahedra tilt angles range from 47–49°. There is two shorter (1.55 Å) and two longer (1.57 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four SnO6 octahedra. The corner-sharing octahedra tilt angles range from 47–49°. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Sn4+, and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Sn4+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Sn4+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Sn4+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two K1+ and two Sn4+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Sn4+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two K1+ and two Sn4+ atoms. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Sn4+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Sn4+, and one P5+ atom.
DOI: 10.17188/1265122
title: Materials Data on Ce4Si2Se3O7 by Materials Project

description: Ce4Si2Se3O7 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. there are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 6-coordinate geometry to three Se2- and three O2- atoms. There are one shorter (2.98 Å) and two longer (3.01 Å) Ce–Se bond lengths. There are one shorter (2.41 Å) and two longer (2.54 Å) Ce–O bond lengths. In the second Ce3+ site, Ce3+ is bonded in a 9-coordinate geometry to three Se2- and six O2- atoms. There are one shorter (2.99 Å) and two longer (3.02 Å) Ce–Se bond lengths. There are a spread of Ce–O bond distances ranging from 2.53–2.69 Å. Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.64 Å) and two longer (1.66 Å) Si–O bond length. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to four Ce3+ atoms. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to four equivalent Ce3+ and two equivalent O2- atoms. Both Se–O bond lengths are 3.43 Å. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to four equivalent Ce3+ atoms. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Si4+ and one Se2- atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Ce3+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Ce3+ and one Si4+ atom.
DOI: 10.17188/1265123
title: Materials Data on SrTa4O11 by Materials Project

description: SrTa4O11 crystallizes in the hexagonal P6_322 space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are six shorter (2.55 Å) and two longer (2.69 Å) Sr–O bond lengths. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Ta–O bond lengths are 2.00 Å. In the second Ta5+ site, Ta5+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ta–O bond distances ranging from 1.97–2.52 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+ and three equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two Ta5+ atoms.
DOI: 10.17188/1265126
title: Materials Data on Sb(OF3)2 by Materials Project

description: SbF6O2 crystallizes in the cubic Ia-3 space group. The structure is zero-dimensional and consists of sixteen water molecules and eight SbF6 clusters. In each SbF6 cluster, Sb is bonded in an octahedral geometry to six equivalent F atoms. All Sb–F bond lengths are 1.93 Å. F is bonded in a single-bond geometry to one Sb atom.
DOI: 10.17188/1265127
title: Materials Data on Pt(OF3)2 by Materials Project

description: PtF6O2 is Tetraauricupride structured and crystallizes in the cubic Ia-3 space group. The structure is zero-dimensional and consists of eight oxygen molecules and eight PtF6 clusters. In each PtF6 cluster, Pt is bonded in an octahedral geometry to six equivalent F atoms. All Pt–F bond lengths are 1.92 Å. F is bonded in a single-bond geometry to one Pt atom.
DOI: 10.17188/1265131
title: Materials Data on BaCeC2O6F by Materials Project

description: BaCe(CO3)2F crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve equivalent O2- atoms to form edge-sharing BaO12 cuboctahedra. All Ba–O bond lengths are 2.99 Å. In the second Ba2+ site, Ba2+ is bonded to six equivalent O2- and six equivalent F1- atoms to form edge-sharing BaO6F6 cuboctahedra. All Ba–O bond lengths are 2.86 Å. All Ba–F bond lengths are 3.04 Å. Ce3+ is bonded in a 10-coordinate geometry to nine O2- and one F1- atom. There are three shorter (2.52 Å) and six longer (2.67 Å) Ce–O bond lengths. The Ce–F bond length is 2.33 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.30 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.30 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Ba2+, two equivalent Ce3+, and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+, one Ce3+, and one C4+ atom. F1- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one Ce3+ atom.
DOI: 10.17188/1265132
title: Materials Data on Rb3Sc(HO)6 by Materials Project

description: Rb3Sc(HO)6 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Rb1+ is bonded in a 12-coordinate geometry to four equivalent H1+ and eight equivalent O2- atoms. There are two shorter (3.00 Å) and two longer (3.08 Å) Rb–H bond lengths. There are a spread of Rb–O bond distances ranging from 2.88–3.22 Å. Sc3+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Sc–O bond lengths are 2.16 Å. H1+ is bonded in a single-bond geometry to two equivalent Rb1+ and one O2- atom. The H–O bond length is 0.97 Å. O2- is bonded in a distorted single-bond geometry to four equivalent Rb1+, one Sc3+, and one H1+ atom.
DOI: 10.17188/1265133
title: Materials Data on Rb3Cr(HO)6 (SG:167) 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: 10.17188/1265134
title: Materials Data on Ba3CaRu2O9 by Materials Project

description: Ba3CaRu2O9 is (Cubic) Perovskite-derived structured and crystallizes in the hexagonal P-62c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with two equivalent CaO6 octahedra, and faces with six equivalent RuO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.93–3.06 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent RuO6 octahedra, faces with seven BaO12 cuboctahedra, faces with three equivalent CaO6 octahedra, and faces with four equivalent RuO6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of Ba–O bond distances ranging from 2.92–3.23 Å. Ca2+ is bonded to six equivalent O2- atoms to form CaO6 octahedra that share corners with six equivalent RuO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 6°. All Ca–O bond lengths are 2.27 Å. Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent CaO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one RuO6 octahedra. The corner-sharing octahedral tilt angles are 6°. There is three shorter (1.91 Å) and three longer (2.08 Å) Ru–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent Ru5+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Ca2+, and one Ru5+ atom.
DOI: 10.17188/1265135
title: Materials Data on TlPt2Se3 by Materials Project

description: Pt2TlSe3 crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one Pt2TlSe3 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Pt+1.50+ sites. In the first Pt+1.50+ site, Pt+1.50+ is bonded in an octahedral geometry to six equivalent Se2- atoms. All Pt–Se bond lengths are 2.55 Å. In the second Pt+1.50+ site, Pt+1.50+ is bonded in a square co-planar geometry to four equivalent Se2- atoms. All Pt–Se bond lengths are 2.50 Å. Tl3+ is bonded in a 3-coordinate geometry to three equivalent Se2- atoms. All Tl–Se bond lengths are 3.43 Å. Se2- is bonded in a 4-coordinate geometry to three Pt+1.50+ and one Tl3+ atom.
DOI: 10.17188/1265136
title: Materials Data on U2Ge4Mo3 by Materials Project

description: U2Mo3Ge4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. U is bonded in a 7-coordinate geometry to two equivalent Mo and seven Ge atoms. There are one shorter (3.14 Å) and one longer (3.27 Å) U–Mo bond lengths. There are a spread of U–Ge bond distances ranging from 2.86–3.01 Å. There are two inequivalent Mo sites. In the first Mo site, Mo is bonded to six Ge atoms to form distorted corner-sharing MoGe6 octahedra. The corner-sharing octahedral tilt angles are 47°. All Mo–Ge bond lengths are 2.69 Å. In the second Mo site, Mo is bonded in a 6-coordinate geometry to two equivalent U and six Ge atoms. There are a spread of Mo–Ge bond distances ranging from 2.55–2.69 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent U, four Mo, and one Ge atom. The Ge–Ge bond length is 2.76 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to three equivalent U, five Mo, and one Ge atom. The Ge–Ge bond length is 2.78 Å.
DOI: 10.17188/1265137
title: Materials Data on KY(PO3)4 by Materials Project

description: KY(PO3)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.77–2.98 Å. Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.35–2.43 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two P5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Y3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Y3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Y3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Y3+, and one P5+ atom.
DOI: 10.17188/1265140
title: Materials Data on U4Tc7Ge6 by Materials Project

description: U4Tc7Ge6 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. U is bonded to six equivalent Tc and six equivalent Ge atoms to form UTc6Ge6 cuboctahedra that share corners with twelve equivalent UTc6Ge6 cuboctahedra, corners with twelve equivalent TcU4Ge4 cuboctahedra, edges with six equivalent TcU4Ge4 cuboctahedra, faces with six equivalent UTc6Ge6 cuboctahedra, and faces with two equivalent TcGe6 octahedra. All U–Tc bond lengths are 2.95 Å. All U–Ge bond lengths are 2.99 Å. There are two inequivalent Tc sites. In the first Tc site, Tc is bonded to four equivalent U and four equivalent Ge atoms to form distorted TcU4Ge4 cuboctahedra that share corners with eight equivalent UTc6Ge6 cuboctahedra, corners with twelve equivalent TcU4Ge4 cuboctahedra, corners with four equivalent TcGe6 octahedra, edges with two equivalent TcU4Ge4 cuboctahedra, edges with four equivalent UTc6Ge6 cuboctahedra, and faces with four equivalent TcU4Ge4 cuboctahedra. The corner-sharing octahedral tilt angles are 52°. All Tc–Ge bond lengths are 2.63 Å. In the second Tc site, Tc is bonded to six equivalent Ge atoms to form TcGe6 octahedra that share corners with twenty-four equivalent TcU4Ge4 cuboctahedra and faces with eight equivalent UTc6Ge6 cuboctahedra. All Tc–Ge bond lengths are 2.57 Å. Ge is bonded in a 9-coordinate geometry to four equivalent U and five Tc atoms.
DOI: 10.17188/1265141
title: Materials Data on Ta2Ni3Se8 by Materials Project

description: Ta2Ni3Se8 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Ta5+ is bonded to six Se2- atoms to form distorted TaSe6 pentagonal pyramids that share corners with two equivalent NiSe5 square pyramids, edges with two equivalent TaSe6 pentagonal pyramids, and edges with two equivalent NiSe5 square pyramids. There are a spread of Ta–Se bond distances ranging from 2.54–2.62 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded in a square co-planar geometry to four Se2- atoms. All Ni–Se bond lengths are 2.35 Å. In the second Ni2+ site, Ni2+ is bonded to five Se2- atoms to form NiSe5 square pyramids that share corners with two equivalent TaSe6 pentagonal pyramids, edges with two equivalent TaSe6 pentagonal pyramids, and edges with two equivalent NiSe5 square pyramids. There are four shorter (2.38 Å) and one longer (2.49 Å) Ni–Se bond lengths. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Ta5+ and one Ni2+ atom. In the second Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ta5+ and two Ni2+ atoms. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to one Ta5+ and two equivalent Ni2+ atoms. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to one Ta5+ and two equivalent Ni2+ atoms.
DOI: 10.17188/1265143
title: Materials Data on NiMoO4 by Materials Project

description: NiMoO4 is Pb(Zr_(1-x)Ti_x)O3-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.75–2.34 Å. In the second Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.75–2.36 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six O2- atoms to form edge-sharing NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.02–2.14 Å. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form edge-sharing NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.01–2.13 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Mo6+ and two Ni2+ atoms. In the second O2- site, O2- is bonded in a linear geometry to one Mo6+ and one Ni2+ atom. In the third O2- site, O2- is bonded in a linear geometry to one Mo6+ and one Ni2+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mo6+ and three Ni2+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Mo6+ and one Ni2+ atom.
DOI: 10.17188/1265144
title: Materials Data on NaGdTiO4 by Materials Project

description: NaGdTiO4 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.90 Å. Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.23–2.72 Å. Ti4+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.76–2.56 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Gd3+ and two equivalent Ti4+ atoms to form distorted edge-sharing OGd2Ti2 tetrahedra. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Na1+, two equivalent Gd3+, and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Gd3+ and one Ti4+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to five equivalent Na1+ and one Ti4+ atom.
DOI: 10.17188/1265146
title: Materials Data on Na2Ca(PO3)4 by Materials Project

description: Na2Ca(PO3)4 crystallizes in the tetragonal P4/nbm space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with eight equivalent PO4 tetrahedra. There are four shorter (2.33 Å) and two longer (2.66 Å) Na–O bond lengths. Ca2+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. All Ca–O bond lengths are 2.50 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent NaO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–73°. There is two shorter (1.50 Å) and two longer (1.64 Å) P–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two equivalent P5+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Ca2+, and one P5+ atom.
DOI: 10.17188/1265148
title: Materials Data on K2ZnSiO4 by Materials Project

description: K2ZnSiO4 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 4-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.68–3.37 Å. In the second K1+ site, K1+ is bonded in a 5-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.74–3.27 Å. In the third K1+ site, K1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.65–2.97 Å. In the fourth K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.84–3.23 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four SiO4 tetrahedra. There is three shorter (1.98 Å) and one longer (1.99 Å) Zn–O bond length. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.97–2.00 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four ZnO4 tetrahedra. All Si–O bond lengths are 1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four ZnO4 tetrahedra. There is two shorter (1.65 Å) and two longer (1.66 Å) Si–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four K1+, one Zn2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three K1+, one Zn2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four K1+, one Zn2+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four K1+, one Zn2+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to four K1+, one Zn2+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to three K1+, one Zn2+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to three K1+, one Zn2+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to three K1+, one Zn2+, and one Si4+ atom.