cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1286177
title: Materials Data on BaP2(HO2)4 by Materials Project

description: Ba(H2PO4)2 crystallizes in the orthorhombic Pccn space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–2.95 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.58 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.61 Å) H–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Ba2+, one P5+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+, one P5+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one P5+ and two H1+ atoms.
DOI: 10.17188/1286178
title: Materials Data on CdP2(HO2)4 by Materials Project

description: Cd(H2PO4)2 crystallizes in the trigonal R-3 space group. The structure is zero-dimensional and consists of thirty-six hydrogen molecules and six CdP2HO8 clusters. In each CdP2HO8 cluster, Cd2+ is bonded in an L-shaped geometry to two O2- atoms. There are one shorter (2.20 Å) and one longer (2.28 Å) Cd–O bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to five O2- atoms to form corner-sharing PO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.54–1.73 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 1.49–1.59 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in an L-shaped geometry to two O2- atoms. There is one shorter (1.46 Å) and one longer (1.48 Å) O–O bond length. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ and one O2- atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. 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 bent 150 degrees geometry to two P5+ atoms. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ and one O2- atom.
DOI: 10.17188/1286181
title: Materials Data on Co2SnO4 (SG:1) 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: 10.17188/1286182
title: Materials Data on Ca2P2H4O9 by Materials Project

description: Ca2H4P2O9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to seven O2- atoms to form distorted CaO7 pentagonal bipyramids that share corners with two equivalent CaO7 pentagonal bipyramids, corners with four PO4 tetrahedra, edges with three CaO7 pentagonal bipyramids, and an edgeedge with one PO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.39–2.66 Å. In the second Ca2+ site, Ca2+ is bonded to seven O2- atoms to form distorted CaO7 pentagonal bipyramids that share corners with two equivalent CaO7 pentagonal bipyramids, corners with five PO4 tetrahedra, and edges with two equivalent CaO7 pentagonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.31–2.67 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 CaO7 pentagonal bipyramids, a cornercorner with one PO4 tetrahedra, and an edgeedge with one CaO7 pentagonal bipyramid. There are a spread of P–O bond distances ranging from 1.51–1.64 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with five CaO7 pentagonal bipyramids and a cornercorner with one PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.64 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one Ca2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ 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 distorted bent 120 degrees geometry to one Ca2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a water-like geometry to two Ca2+ and two H1+ atoms.
DOI: 10.17188/1286183
title: Materials Data on H3NO4 by Materials Project

description: NH3O4 crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of four nitric acid, monohydrate molecules. N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.23 Å) and one longer (1.37 Å) N–O bond length. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.06 Å) and one longer (1.47 Å) H–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the second O2- site, O2- is bonded in a water-like geometry to one N5+ and one H1+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three H1+ atoms.
DOI: 10.17188/1286184
title: Materials Data on Zn3P2(H2O3)4 by Materials Project

description: Zn3P2(H2O3)4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with two equivalent PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 2.08–2.19 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two equivalent ZnO4 tetrahedra and corners with four equivalent PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.92–2.04 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one ZnO6 octahedra and corners with four equivalent ZnO4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Zn2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Zn2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Zn2+ and two equivalent H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Zn2+ and two equivalent H1+ atoms.
DOI: 10.17188/1286185
title: Materials Data on CsTiH10C4O13 by Materials Project

description: CsTiC4H10O13 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one CsTiC4H10O13 sheet oriented in the (1, 0, 0) direction. Cs1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Cs–O bond distances ranging from 3.07–3.47 Å. Ti3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.67–2.30 Å. There are two inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.23 Å) and one longer (1.39 Å) C–O bond length. In the second C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.31 Å) C–O bond length. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Ti3+ and two equivalent H1+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one Ti3+ atom. In the third O2- site, O2- is bonded in a water-like geometry to one Cs1+ and two equivalent H1+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ti3+, one C3+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one Ti3+, and one C3+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one C3+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one C3+ atom. In the eighth O2- site, O2- is bonded in a water-like geometry to one Cs1+ and two H1+ atoms.
DOI: 10.17188/1286186
title: Materials Data on La2Mg3H48(NO5)12 by Materials Project

description: (Mg(H2O)6)3(La(NO3)6)2(H2O)6 is Brookite-derived structured and crystallizes in the trigonal R-3 space group. The structure is zero-dimensional and consists of nine magnesium;hexahydrate molecules, eighteen water molecules, and six La(NO3)6 clusters. In each La(NO3)6 cluster, La is bonded in a cuboctahedral geometry to twelve O atoms. There are a spread of La–O bond distances ranging from 2.67–2.71 Å. There are two inequivalent N sites. In the first N site, N is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.24 Å) and two longer (1.28 Å) N–O bond length. In the second N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.24–1.29 Å. There are six inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one La and one N atom. In the second O site, O is bonded in a distorted single-bond geometry to one La and one N atom. In the third O site, O is bonded in a single-bond geometry to one N atom. In the fourth O site, O is bonded in a distorted single-bond geometry to one La and one N atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one La and one N atom. In the sixth O site, O is bonded in a single-bond geometry to one N atom.
DOI: 10.17188/1286187
title: Materials Data on Mn14Al56Ge3 by Materials Project

description: Mn14Al56Ge3 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. there are three inequivalent Mn sites. In the first Mn site, Mn is bonded in a 10-coordinate geometry to ten Al atoms. There are a spread of Mn–Al bond distances ranging from 2.39–2.85 Å. In the second Mn site, Mn is bonded in a 10-coordinate geometry to eleven Al atoms. There are a spread of Mn–Al bond distances ranging from 2.37–3.17 Å. In the third Mn site, Mn is bonded in a 10-coordinate geometry to nine Al and one Ge atom. There are a spread of Mn–Al bond distances ranging from 2.42–2.53 Å. The Mn–Ge bond length is 2.84 Å. There are ten inequivalent Al sites. In the first Al site, Al is bonded in a 3-coordinate geometry to two Mn, three Al, and one Ge atom. There are a spread of Al–Al bond distances ranging from 2.74–2.89 Å. The Al–Ge bond length is 2.73 Å. In the second Al site, Al is bonded in a distorted single-bond geometry to three equivalent Mn, three equivalent Al, and one Ge atom. All Al–Al bond lengths are 2.65 Å. The Al–Ge bond length is 2.64 Å. In the third Al site, Al is bonded in a distorted linear geometry to two Mn and three Al atoms. There are a spread of Al–Al bond distances ranging from 2.74–3.03 Å. In the fourth Al site, Al is bonded in a 2-coordinate geometry to three Mn and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.61–2.93 Å. In the fifth Al site, Al is bonded in a 3-coordinate geometry to three equivalent Mn and two equivalent Al atoms. There are one shorter (2.91 Å) and one longer (2.93 Å) Al–Al bond lengths. In the sixth Al site, Al is bonded in a 2-coordinate geometry to two Mn and three Al atoms. The Al–Al bond length is 2.81 Å. In the seventh Al site, Al is bonded in a 4-coordinate geometry to three Mn, seven Al, and one Ge atom. There are one shorter (2.67 Å) and one longer (2.79 Å) Al–Al bond lengths. The Al–Ge bond length is 2.97 Å. In the eighth Al site, Al is bonded in a 10-coordinate geometry to three equivalent Mn and seven Al atoms. Both Al–Al bond lengths are 2.58 Å. In the ninth Al site, Al is bonded in a 1-coordinate geometry to three Mn, one Al, and one Ge atom. The Al–Ge bond length is 2.65 Å. In the tenth Al site, Al is bonded in a 10-coordinate geometry to two Mn, four Al, and one Ge atom. The Al–Ge bond length is 2.74 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a body-centered cubic geometry to eight Al atoms. In the second Ge site, Ge is bonded in a 10-coordinate geometry to one Mn and nine Al atoms.
DOI: 10.17188/1286188
title: Materials Data on P2H6N2O5 by Materials Project

description: P2N2H6O5 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of four P2N2H6O5 clusters. there are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to two N3- and two O2- atoms. There is one shorter (1.66 Å) and one longer (1.81 Å) P–N bond length. There is one shorter (1.50 Å) and one longer (1.55 Å) P–O bond length. In the second P5+ site, P5+ is bonded in a distorted trigonal non-coplanar geometry to one N3-, one H1+, and one O2- atom. The P–N bond length is 1.75 Å. The P–H bond length is 1.44 Å. The P–O bond length is 1.61 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 120 degrees geometry to one P5+ and one O2- atom. The N–O bond length is 1.24 Å. In the second N3- site, N3- is bonded in a distorted trigonal planar geometry to two P5+ and one H1+ atom. The N–H bond length is 1.03 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one P5+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fifth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.07 Å) and one longer (1.41 Å) H–O bond length. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are five 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 bent 120 degrees geometry to one P5+ and one H1+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one N3- atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three H1+ atoms.
DOI: 10.17188/1286189
title: Materials Data on As4S11(N6Cl7)2 by Materials Project

description: SN2(NS)10(AsCl4)2(AsCl3)2 crystallizes in the tetragonal P-42_1c space group. The structure is zero-dimensional and consists of eight trichloroarsine molecules, four AsCl4 clusters, eight NS clusters, and four SN2 clusters. In each AsCl4 cluster, As5+ is bonded in a 5-coordinate geometry to five Cl1- atoms. There are a spread of As–Cl bond distances ranging from 2.25–2.91 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one As5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one As5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one As5+ atom. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent As5+ atoms. In each NS cluster, there are five inequivalent N+1.33+ sites. In the first N+1.33+ site, N+1.33+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.58 Å) and one longer (1.59 Å) N–S bond length. In the second N+1.33+ site, N+1.33+ is bonded in a bent 150 degrees geometry to two S2- atoms. There is one shorter (1.57 Å) and one longer (1.58 Å) N–S bond length. In the third N+1.33+ site, N+1.33+ is bonded in a bent 150 degrees geometry to two S2- atoms. There is one shorter (1.58 Å) and one longer (1.59 Å) N–S bond length. In the fourth N+1.33+ site, N+1.33+ is bonded in a linear geometry to two S2- atoms. There is one shorter (1.54 Å) and one longer (1.55 Å) N–S bond length. In the fifth N+1.33+ site, N+1.33+ is bonded in a linear geometry to two S2- atoms. Both N–S bond lengths are 1.57 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to two N+1.33+ atoms. In the second S2- site, S2- is bonded in a bent 120 degrees geometry to two N+1.33+ atoms. In the third S2- site, S2- is bonded in a bent 120 degrees geometry to two N+1.33+ atoms. In the fourth S2- site, S2- is bonded in a bent 120 degrees geometry to two N+1.33+ atoms. In the fifth S2- site, S2- is bonded in a distorted water-like geometry to two N+1.33+ atoms. In each SN2 cluster, N+1.33+ is bonded in a single-bond geometry to one S2- atom. The N–S bond length is 1.47 Å. S2- is bonded in a linear geometry to two equivalent N+1.33+ atoms.
DOI: 10.17188/1286191
title: Materials Data on Fe4C14O13 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: 10.17188/1286193
title: Materials Data on La2Si2O7 by Materials Project

description: La2Si2O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.28–2.63 Å. In the second La3+ site, La3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.28–2.64 Å. In the third La3+ site, La3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.29–2.69 Å. In the fourth La3+ site, La3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.29–2.68 Å. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.66–1.80 Å. In the second Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.60–1.77 Å. In the third Si4+ site, Si4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.66–1.80 Å. In the fourth Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.60–1.78 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two La3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one La3+ and two Si4+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two La3+, one Si4+, and one O2- atom. The O–O bond length is 1.49 Å. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two La3+, one Si4+, and one O2- atom. The O–O bond length is 1.49 Å. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one La3+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two La3+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two La3+ and one O2- atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one La3+ and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two La3+ and one O2- atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one La3+ and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent La3+ and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent La3+ and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one La3+ and two Si4+ atoms. In the fourteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one La3+ and one Si4+ atom.