cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1208586
title: Materials Data on CsGaS2 by Materials Project

description: CsGaS2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cs1+ is bonded to eight equivalent S2- atoms to form distorted CsS8 hexagonal bipyramids that share corners with four equivalent CsS8 hexagonal bipyramids, corners with six equivalent GaS4 tetrahedra, edges with six equivalent CsS8 hexagonal bipyramids, edges with five equivalent GaS4 tetrahedra, and faces with two equivalent CsS8 hexagonal bipyramids. There are a spread of Cs–S bond distances ranging from 3.74–3.82 Å. Ga3+ is bonded to four equivalent S2- atoms to form GaS4 tetrahedra that share corners with six equivalent CsS8 hexagonal bipyramids, edges with five equivalent CsS8 hexagonal bipyramids, and edges with two equivalent GaS4 tetrahedra. All Ga–S bond lengths are 2.31 Å. S2- is bonded in a 2-coordinate geometry to four equivalent Cs1+ and two equivalent Ga3+ atoms.
DOI: 10.5517/ccdc.csd.cc260s89
title: CCDC 2026540: Experimental Crystal Structure Determination

description: Related Article: William R. Buratto, Ricardo B. Ferreira, Vincent J. Catalano, Ricardo García-Serres, Leslie J. Murray|2021|Dalton Trans.|50|816|doi:10.1039/D0DT03805A
DOI: 10.17188/1208588
title: Materials Data on KPO3 by Materials Project

description: KPO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.73–3.12 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 2.80–3.11 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 1.50–1.65 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 1.50–1.64 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent K1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two P5+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two P5+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to four K1+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent K1+ and one P5+ atom.
DOI: 10.17188/1208589
title: Materials Data on CuS by Materials Project

description: CuS is Covellite structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with three equivalent SCu3S tetrahedra and corners with seven equivalent CuS4 tetrahedra. There are three shorter (2.30 Å) and one longer (2.35 Å) Cu–S bond lengths. In the second Cu2+ site, Cu2+ is bonded in a trigonal planar geometry to three equivalent S2- atoms. All Cu–S bond lengths are 2.19 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to five Cu2+ atoms to form SCu5 trigonal bipyramids that share corners with six equivalent SCu3S tetrahedra and corners with six equivalent SCu5 trigonal bipyramids. In the second S2- site, S2- is bonded to three equivalent Cu2+ and one S2- atom to form distorted SCu3S tetrahedra that share corners with three equivalent CuS4 tetrahedra, corners with six equivalent SCu3S tetrahedra, and corners with three equivalent SCu5 trigonal bipyramids. The S–S bond length is 2.11 Å.
DOI: 10.17188/1208590
title: Materials Data on CaTe2O5 by Materials Project

description: CaTe2O5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.81 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.87–2.40 Å. In the second Te4+ site, Te4+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.90–2.21 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Te4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two Te4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two Te4+ atoms. In the fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two equivalent Ca2+ and one Te4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ca2+ and one Te4+ atom.
DOI: 10.17188/1208591
title: Materials Data on CuO2 by Materials Project

description: CuO2 is trigonal omega-like structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Cu is bonded to six equivalent O atoms to form edge-sharing CuO6 octahedra. All Cu–O bond lengths are 1.94 Å. O is bonded in a distorted T-shaped geometry to three equivalent Cu atoms.
DOI: 10.5517/ccdc.csd.cc266czs
title: CCDC 2031925: Experimental Crystal Structure Determination

description: Related Article: Lihong Wang, Hui Chen, Nuonuo Zhang, Xiang Liu, Kaibo Zheng|2020|Tetrahedron Lett.|64|152735|doi:10.1016/j.tetlet.2020.152735
DOI: 10.5517/ccdc.csd.cc266d0v
title: CCDC 2031926: Experimental Crystal Structure Determination

description: Related Article: Lihong Wang, Hui Chen, Nuonuo Zhang, Xiang Liu, Kaibo Zheng|2020|Tetrahedron Lett.|64|152735|doi:10.1016/j.tetlet.2020.152735
DOI: 10.17188/1208592
title: Materials Data on Li(NiO2)2 by Materials Project

description: LiNi2O4 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of three nickel dihydroxide molecules and one Li2NiO2 cluster. In the Li2NiO2 cluster, Li1+ is bonded in a 1-coordinate geometry to one O2- atom. The Li–O bond length is 1.42 Å. Ni+3.50+ is bonded in a distorted linear geometry to two equivalent O2- atoms. Both Ni–O bond lengths are 1.44 Å. O2- is bonded in a distorted L-shaped geometry to one Li1+ and one Ni+3.50+ atom.
DOI: 10.17188/1208594
title: Materials Data on LiTiPO4 by Materials Project

description: LiTiPO4 is Ilmenite-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four equivalent TiO6 octahedra, corners with two equivalent PO4 tetrahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 60–69°. There are a spread of Li–O bond distances ranging from 2.12–2.24 Å. Ti2+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent LiO6 octahedra, corners with four equivalent TiO6 octahedra, corners with four equivalent PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–69°. There are a spread of Ti–O bond distances ranging from 2.14–2.26 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent TiO6 octahedra, an edgeedge with one TiO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–60°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Ti2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Ti2+, and one P5+ atom. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+, one Ti2+, and one P5+ atom.
DOI: 10.5517/ccdc.csd.cc25xdr8
title: CCDC 2023300: Experimental Crystal Structure Determination

description: Related Article: Haiquan Tian, Fu-Ping Huang, Yongfei Li, Peiqiong Chen, Keyu Chai, Jing Lu, Hou-Ting Liu, Suyuan Zeng, Dacheng Li, Jianmin Dou|2021|Dalton Trans.|50|1119|doi:10.1039/D0DT03536J
DOI: 10.17188/1208598
title: Materials Data on FePO4 by Materials Project

description: FePO4 is quartz (alpha)-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four PO4 tetrahedra. There is three shorter (1.88 Å) and one longer (1.89 Å) Fe–O bond length. In the second Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.87–1.89 Å. In the third Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four PO4 tetrahedra. There is two shorter (1.88 Å) and two longer (1.89 Å) Fe–O bond length. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four FeO4 tetrahedra. There is one shorter (1.54 Å) and three longer (1.55 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 FeO4 tetrahedra. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four FeO4 tetrahedra. There is one shorter (1.54 Å) and three longer (1.55 Å) P–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom.
DOI: 10.17188/1208599
title: Materials Data on LiBi2(PO4)3 by Materials Project

description: LiBi2(PO4)3 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one LiBi2(PO4)3 ribbon oriented in the (1, 1, 1) direction. Li1+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.23–2.32 Å. There are two inequivalent Bi4+ sites. In the first Bi4+ site, Bi4+ is bonded in a bent 150 degrees geometry to two O2- atoms. There is one shorter (1.42 Å) and one longer (1.54 Å) Bi–O bond length. In the second Bi4+ site, Bi4+ is bonded in a 2-coordinate geometry to two O2- atoms. There is one shorter (1.64 Å) and one longer (1.67 Å) Bi–O bond length. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.33–2.26 Å. In the second P5+ site, P5+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.55–2.43 Å. In the third P5+ site, P5+ is bonded in a distorted L-shaped geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.26–2.39 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ and one O2- atom. The O–O bond length is 1.74 Å. In the third O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Bi4+, and one P5+ atom. In the sixth O2- site, O2- is bonded in an L-shaped geometry to one Bi4+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Bi4+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one P5+, and one O2- atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Bi4+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one P5+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom.
DOI: 10.17188/1208616
title: Materials Data on YTiGe by Materials Project

description: YTiGe is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Y is bonded in a 5-coordinate geometry to five equivalent Ge atoms. There are four shorter (2.98 Å) and one longer (3.18 Å) Y–Ge bond lengths. Ti is bonded to four equivalent Ge atoms to form a mixture of distorted edge and corner-sharing TiGe4 cuboctahedra. All Ti–Ge bond lengths are 2.76 Å. Ge is bonded in a 9-coordinate geometry to five equivalent Y and four equivalent Ti atoms.
DOI: 10.17188/1208618
title: Materials Data on LiSb(PO3)4 by Materials Project

description: LiSb(PO3)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six PO4 tetrahedra and edges with two equivalent SbO6 octahedra. There are a spread of Li–O bond distances ranging from 2.12–2.24 Å. Sb3+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six PO4 tetrahedra and edges with two equivalent LiO6 octahedra. There are a spread of Sb–O bond distances ranging from 2.18–2.42 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 a cornercorner with one LiO6 octahedra, corners with two equivalent SbO6 octahedra, and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–55°. There is two shorter (1.51 Å) and two longer (1.60 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SbO6 octahedra, corners with two equivalent LiO6 octahedra, and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–56°. There are a spread of P–O bond distances ranging from 1.47–1.63 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Li1+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sb3+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sb3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms.
DOI: 10.17188/1208619
title: Materials Data on Mo(PO3)5 by Materials Project

description: Mo(PO3)5 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one Mo(PO3)5 sheet oriented in the (1, 0, 0) direction. Mo5+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 2.00–2.11 Å. There are five inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent MoO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–45°. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MoO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of P–O bond distances ranging from 1.46–1.67 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MoO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of P–O bond distances ranging from 1.46–1.66 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent MoO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–45°. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There is two shorter (1.51 Å) and two longer (1.60 Å) P–O bond length. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Mo5+ and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Mo5+ and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Mo5+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the eighth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo5+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo5+ and one P5+ atom.
DOI: 10.17188/1208620
title: Materials Data on LiSn(PO3)3 by Materials Project

description: LiSn(PO3)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded to five O2- atoms to form distorted LiO5 square pyramids that share corners with five PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.51 Å. Sn2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Sn–O bond distances ranging from 2.39–2.62 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LiO5 square pyramids and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.64 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO5 square pyramid and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LiO5 square pyramids and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sn2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, one Sn2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sn2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Sn2+ and one P5+ atom.
DOI: 10.17188/1208632
title: Materials Data on Mo4P9O32 by Materials Project

description: Mo4P9O32 crystallizes in the tetragonal P-42_1c space group. The structure is three-dimensional. Mo+4.75+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.93–2.05 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent MoO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 26–36°. There are a spread of P–O bond distances ranging from 1.46–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent MoO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–49°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. In the third P5+ site, P5+ is bonded to four equivalent O2- atoms to form PO4 tetrahedra that share corners with four equivalent MoO6 octahedra. The corner-sharing octahedral tilt angles are 38°. All P–O bond lengths are 1.54 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mo+4.75+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo+4.75+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one Mo+4.75+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo+4.75+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo+4.75+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo+4.75+ and one P5+ atom.