cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1304254
title: Materials Data on Ti2N2O by Materials Project

description: Ti2N2O crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to one N3- and five O2- atoms to form TiNO5 octahedra that share a cornercorner with one TiN6 octahedra and edges with six TiNO5 octahedra. The corner-sharing octahedral tilt angles are 18°. The Ti–N bond length is 2.00 Å. There are a spread of Ti–O bond distances ranging from 1.94–2.09 Å. In the second Ti4+ site, Ti4+ is bonded to six N3- atoms to form TiN6 octahedra that share corners with six TiNO5 octahedra and edges with eight TiN6 octahedra. The corner-sharing octahedra tilt angles range from 6–20°. There are a spread of Ti–N bond distances ranging from 2.05–2.09 Å. In the third Ti4+ site, Ti4+ is bonded to six N3- atoms to form a mixture of edge and corner-sharing TiN6 octahedra. The corner-sharing octahedra tilt angles range from 6–20°. There are a spread of Ti–N bond distances ranging from 1.96–2.21 Å. In the fourth Ti4+ site, Ti4+ is bonded to five N3- and one O2- atom to form TiN5O octahedra that share corners with two equivalent TiN6 octahedra and edges with nine TiNO5 octahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of Ti–N bond distances ranging from 2.02–2.19 Å. The Ti–O bond length is 1.90 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a rectangular see-saw-like geometry to four Ti4+ atoms. In the second N3- site, N3- is bonded in a rectangular see-saw-like geometry to four Ti4+ atoms. In the third N3- site, N3- is bonded to five Ti4+ atoms to form a mixture of edge and corner-sharing NTi5 square pyramids. In the fourth N3- site, N3- is bonded to five Ti4+ atoms to form a mixture of edge and corner-sharing NTi5 square pyramids. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti4+ atoms.
DOI: 10.17188/1304255
title: Materials Data on B10H13 by Materials Project

description: B10H13 is alpha U-like structured and crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of four B10H13 clusters. there are ten inequivalent B sites. In the first B site, B is bonded in a single-bond geometry to one B and one H atom. The B–B bond length is 1.79 Å. The B–H bond length is 1.20 Å. In the second B site, B is bonded in a distorted water-like geometry to two H atoms. There is one shorter (1.19 Å) and one longer (1.33 Å) B–H bond length. In the third B site, B is bonded in a distorted trigonal non-coplanar geometry to three H atoms. There are a spread of B–H bond distances ranging from 1.19–1.35 Å. In the fourth B site, B is bonded in a distorted hexagonal planar geometry to six B atoms. There are a spread of B–B bond distances ranging from 1.73–1.79 Å. In the fifth B site, B is bonded in a water-like geometry to one B and two H atoms. There is one shorter (1.20 Å) and one longer (1.33 Å) B–H bond length. In the sixth B site, B is bonded in a distorted single-bond geometry to one B and one H atom. The B–H bond length is 1.19 Å. In the seventh B site, B is bonded in a distorted single-bond geometry to one B and one H atom. The B–H bond length is 1.20 Å. In the eighth B site, B is bonded in a distorted water-like geometry to two H atoms. There is one shorter (1.20 Å) and one longer (1.33 Å) B–H bond length. In the ninth B site, B is bonded in a water-like geometry to one B and two H atoms. There is one shorter (1.19 Å) and one longer (1.33 Å) B–H bond length. In the tenth B site, B is bonded in a distorted trigonal non-coplanar geometry to three H atoms. There are a spread of B–H bond distances ranging from 1.19–1.35 Å. There are thirteen inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one B atom. In the second H site, H is bonded in a single-bond geometry to one B atom. In the third H site, H is bonded in a single-bond geometry to one B atom. In the fourth H site, H is bonded in a single-bond geometry to one B atom. In the fifth H site, H is bonded in an L-shaped geometry to two B atoms. In the sixth H site, H is bonded in an L-shaped geometry to two B atoms. In the seventh H site, H is bonded in a single-bond geometry to one B atom. In the eighth H site, H is bonded in a single-bond geometry to one B atom. In the ninth H site, H is bonded in a single-bond geometry to one B atom. In the tenth H site, H is bonded in a single-bond geometry to one B atom. In the eleventh H site, H is bonded in an L-shaped geometry to two B atoms. In the twelfth H site, H is bonded in an L-shaped geometry to two B atoms. In the thirteenth H site, H is bonded in a single-bond geometry to one B atom.
DOI: 10.17188/1304256
title: Materials Data on ZrO2 by Materials Project

description: ZrO2 is Baddeleyite-like structured and crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Zr4+ is bonded to seven O2- atoms to form a mixture of distorted edge and corner-sharing ZrO7 pentagonal bipyramids. There are a spread of Zr–O bond distances ranging from 2.09–2.25 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Zr4+ atoms. In the second O2- site, O2- is bonded to four equivalent Zr4+ atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra.
DOI: 10.17188/1304257
title: Materials Data on Li6Sb2S7 by Materials Project

description: Li6Sb2S7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five S2- atoms to form LiS5 trigonal bipyramids that share corners with six LiS5 square pyramids, corners with three equivalent LiS5 trigonal bipyramids, edges with four equivalent SbS6 octahedra, and edges with four LiS5 square pyramids. There are a spread of Li–S bond distances ranging from 2.51–2.72 Å. In the second Li1+ site, Li1+ is bonded to five S2- atoms to form LiS5 square pyramids that share corners with five LiS5 square pyramids, corners with four equivalent LiS5 trigonal bipyramids, edges with four equivalent SbS6 octahedra, edges with two equivalent LiS5 square pyramids, and edges with two equivalent LiS5 trigonal bipyramids. There are a spread of Li–S bond distances ranging from 2.53–2.66 Å. In the third Li1+ site, Li1+ is bonded to five S2- atoms to form LiS5 square pyramids that share corners with three equivalent SbS6 octahedra, corners with four LiS5 square pyramids, corners with two equivalent LiS5 trigonal bipyramids, edges with three equivalent SbS6 octahedra, edges with three LiS5 square pyramids, and edges with two equivalent LiS5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 5–15°. There are a spread of Li–S bond distances ranging from 2.51–2.96 Å. Sb4+ is bonded to six S2- atoms to form SbS6 octahedra that share corners with three equivalent SbS6 octahedra, corners with three equivalent LiS5 square pyramids, an edgeedge with one SbS6 octahedra, edges with seven LiS5 square pyramids, and edges with four equivalent LiS5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Sb–S bond distances ranging from 2.48–2.67 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to four Li1+ and two equivalent Sb4+ atoms to form SLi4Sb2 octahedra that share corners with six equivalent SLi5Sb octahedra and edges with ten SLi4Sb2 octahedra. The corner-sharing octahedra tilt angles range from 5–21°. In the second S2- site, S2- is bonded to four Li1+ and two equivalent Sb4+ atoms to form a mixture of edge and corner-sharing SLi4Sb2 octahedra. The corner-sharing octahedra tilt angles range from 1–14°. In the third S2- site, S2- is bonded to five Li1+ and one Sb4+ atom to form a mixture of edge and corner-sharing SLi5Sb octahedra. The corner-sharing octahedra tilt angles range from 5–21°. In the fourth S2- site, S2- is bonded to four Li1+ and two equivalent Sb4+ atoms to form a mixture of edge and corner-sharing SLi4Sb2 octahedra. The corner-sharing octahedra tilt angles range from 1–14°.
DOI: 10.17188/1304258
title: Materials Data on TePO5 by Materials Project

description: PTeO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. P4+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 38–42°. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent TeO6 octahedra and corners with four equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 34°. There are a spread of Te–O bond distances ranging from 1.97–2.13 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one P4+ and one Te6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Te6+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one P4+ and one Te6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one P4+ and one Te6+ atom.
DOI: 10.17188/1304261
title: Materials Data on Mg(NO3)2 by Materials Project

description: Mg(NO3)2 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.09–2.18 Å. In the second Mg2+ site, Mg2+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.11–2.18 Å. There are four inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.26 Å) and one longer (1.27 Å) N–O bond length. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. All N–O bond lengths are 1.26 Å. In the third N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. All N–O bond lengths are 1.26 Å. In the fourth N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.26 Å) and one longer (1.27 Å) N–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Mg2+ and one N5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Mg2+ and one N5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mg2+ and one N5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mg2+ and one N5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mg2+ and one N5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mg2+ and one N5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mg2+ and one N5+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mg2+ and one N5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mg2+ and one N5+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mg2+ and one N5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mg2+ and one N5+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mg2+ and one N5+ atom.
DOI: 10.17188/1304263
title: Materials Data on CaGd2O4 by Materials Project

description: CaGd2O4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.55–2.87 Å. There are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing GdO6 octahedra. The corner-sharing octahedra tilt angles range from 51–69°. There are a spread of Gd–O bond distances ranging from 2.21–2.42 Å. In the second Gd3+ site, Gd3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing GdO6 octahedra. The corner-sharing octahedra tilt angles range from 51–69°. There are a spread of Gd–O bond distances ranging from 2.25–2.38 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+ and three Gd3+ atoms. In the second O2- site, O2- is bonded to two equivalent Ca2+ and three equivalent Gd3+ atoms to form a mixture of distorted edge and corner-sharing OCa2Gd3 trigonal bipyramids. In the third O2- site, O2- is bonded to two equivalent Ca2+ and three equivalent Gd3+ atoms to form a mixture of edge and corner-sharing OCa2Gd3 square pyramids. In the fourth O2- site, O2- is bonded to two equivalent Ca2+ and three Gd3+ atoms to form a mixture of distorted edge and corner-sharing OCa2Gd3 trigonal bipyramids.
DOI: 10.17188/1304264
title: Materials Data on Na2LiCuP2O7 by Materials Project

description: Na2LiCuP2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.25–2.76 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.52 Å. Li1+ is bonded in a 2-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.53 Å. Cu1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 2.09–2.69 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 1.52–1.64 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 1.52–1.63 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Li1+, one Cu1+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Li1+, one Cu1+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Cu1+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Li1+, one Cu1+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted tetrahedral geometry to one Na1+, one Li1+, one Cu1+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Li1+, and one P5+ atom.
DOI: 10.17188/1304265
title: Materials Data on ZrO2 by Materials Project

description: ZrO2 is Hydrophilite-like structured and crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Zr4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 25–56°. There are a spread of Zr–O bond distances ranging from 2.07–2.18 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to three equivalent Zr4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three equivalent Zr4+ atoms.
DOI: 10.17188/1304266
title: Materials Data on Na2LiCuPCO7 by Materials Project

description: Na2LiCuCPO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Na1+ is bonded to seven O2- atoms to form distorted NaO7 pentagonal bipyramids that share corners with two equivalent NaO7 pentagonal bipyramids, corners with two equivalent PO4 tetrahedra, an edgeedge with one NaO7 pentagonal bipyramid, an edgeedge with one PO4 tetrahedra, and a faceface with one NaO7 pentagonal bipyramid. There are a spread of Na–O bond distances ranging from 2.28–2.72 Å. Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.78 Å. Cu2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.95–2.21 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.28–1.32 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent NaO7 pentagonal bipyramids and edges with two equivalent NaO7 pentagonal bipyramids. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one Li1+, and one C4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+, one Li1+, one Cu2+, and one C4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Li1+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+, one Li1+, one Cu2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one Cu2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Cu2+, and one P5+ atom.
DOI: 10.17188/1304269
title: Materials Data on SmTmO3 by Materials Project

description: TmSmO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Tm3+ is bonded to six O2- atoms to form corner-sharing TmO6 octahedra. The corner-sharing octahedra tilt angles range from 42–45°. There are a spread of Tm–O bond distances ranging from 2.21–2.27 Å. Sm3+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Sm–O bond distances ranging from 2.30–2.74 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Tm3+ and two equivalent Sm3+ atoms to form distorted corner-sharing OSm2Tm2 trigonal pyramids. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Tm3+ and two equivalent Sm3+ atoms.
DOI: 10.17188/1304270
title: Materials Data on Ba2YI7 by Materials Project

description: Ba2YI7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine I1- atoms. There are a spread of Ba–I bond distances ranging from 3.55–3.86 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine I1- atoms. There are a spread of Ba–I bond distances ranging from 3.56–3.86 Å. Y3+ is bonded in a distorted pentagonal bipyramidal geometry to seven I1- atoms. There are a spread of Y–I bond distances ranging from 3.09–3.24 Å. There are seven inequivalent I1- sites. In the first I1- site, I1- is bonded in a 1-coordinate geometry to two Ba2+ and one Y3+ atom. In the second I1- site, I1- is bonded to three Ba2+ and one Y3+ atom to form a mixture of distorted corner and edge-sharing IBa3Y tetrahedra. In the third I1- site, I1- is bonded to three Ba2+ and one Y3+ atom to form a mixture of corner and edge-sharing IBa3Y tetrahedra. In the fourth I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to two Ba2+ and one Y3+ atom. In the fifth I1- site, I1- is bonded to three Ba2+ and one Y3+ atom to form a mixture of corner and edge-sharing IBa3Y tetrahedra. In the sixth I1- site, I1- is bonded to three Ba2+ and one Y3+ atom to form a mixture of distorted corner and edge-sharing IBa3Y tetrahedra. In the seventh I1- site, I1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom.
DOI: 10.17188/1304272
title: Materials Data on KLiTi2(PO5)2 by Materials Project

description: KLiTi2(PO5)2 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.61–3.39 Å. Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.17 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–46°. There are a spread of Ti–O bond distances ranging from 1.76–2.28 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–46°. There are a spread of Ti–O bond distances ranging from 1.82–2.03 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 TiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–55°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–52°. There is two shorter (1.54 Å) and two longer (1.57 Å) P–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Li1+, one Ti4+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Li1+, one Ti4+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Li1+, one Ti4+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one K1+, one Li1+, one Ti4+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Ti4+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Ti4+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Ti4+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two Ti4+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two Ti4+ atoms.