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DOE OSTI2020

Materials Data on Cd3(P3O14)2 by Materials Project

(Cd(PO4)2)3(O2)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four hydrogen peroxide molecules and one Cd(PO4)2 framework. In the Cd(PO4)2 framework, there are two inequivalent Cd sites. In the first Cd site, Cd is bonded to four O atoms to form CdO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.16–2.18 Å. In the second Cd site, Cd is bonded in a distorted square co-planar geometry to six O atoms. There are a spread of Cd–O bond distances ranging from 2.19–2.81 Å. There are three inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent CdO4 tetrahedra and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent CdO4 tetrahedra and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the third P site, P is bonded to four O 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 twelve inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Cd and one P atom. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one Cd and one P atom. In the third O site, O is bonded in a single-bond geometry to one Cd atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Cd and one P atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Cd and one P atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the seventh O site, O is bonded in a single-bond geometry to one P atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to one Cd and one O atom. The O–O bond length is 1.24 Å. In the tenth O site, O is bonded in a single-bond geometry to one O atom. In the eleventh O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the twelfth O site, O is bonded in a bent 150 degrees geometry to one Cd and one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErP2H3O10 by Materials Project

(ErP2(HO3)3)2O2 crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of one hydrogen peroxide molecule and one ErP2(HO3)3 framework. In the ErP2(HO3)3 framework, there are two inequivalent Er sites. In the first Er site, Er is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Er–O bond distances ranging from 2.22–2.54 Å. In the second Er site, Er is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Er–O bond distances ranging from 2.23–2.54 Å. There are four inequivalent P sites. In the first P site, P is bonded to four O atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.65 Å. In the second P site, P is bonded to four O 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 third P site, P is bonded to four O atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.60 Å. In the fourth P site, P is bonded to four O atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.60 Å. There are six inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the third H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.03 Å) and one longer (1.54 Å) H–O bond length. In the fourth H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.03 Å) and one longer (1.53 Å) H–O bond length. In the fifth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the sixth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. There are eighteen inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Er atom. In the second O site, O is bonded in a single-bond geometry to one Er atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one P and one H atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one P and one H atom. In the fifth O site, O is bonded in a distorted water-like geometry to one Er and two H atoms. In the sixth O site, O is bonded in a distorted water-like geometry to one Er and two H atoms. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Er and one P atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Er and one P atom. In the ninth O site, O is bonded in a 1-coordinate geometry to two Er and one P atom. In the tenth O site, O is bonded in a 1-coordinate geometry to two Er and one P atom. In the eleventh O site, O is bonded in a bent 150 degrees geometry to one Er and one P atom. In the twelfth O site, O is bonded in a distorted bent 150 degrees geometry to one Er and one P atom. In the thirteenth O site, O is bonded in a 1-coordinate geometry to two Er and one P atom. In the fourteenth O site, O is bonded in a 1-coordinate geometry to two Er and one P atom. In the fifteenth O site, O is bonded in a bent 120 degrees geometry to one P and one H atom. In the sixteenth O site, O is bonded in a bent 120 degrees geometry to one P and one H atom. In the seventeenth O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the eighteenth O site, O is bonded in a bent 120 degrees geometry to two P atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mo8P6O49 by Materials Project

(Mo4P3O20)4(O2)9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of four hydrogen peroxide molecules, one water molecule, and one Mo4P3O20 framework. In the Mo4P3O20 framework, there are four inequivalent Mo sites. In the first Mo site, Mo is bonded to five O atoms to form distorted MoO5 trigonal bipyramids that share corners with four PO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.68–1.97 Å. In the second Mo site, Mo is bonded to five O atoms to form distorted MoO5 trigonal bipyramids that share corners with three PO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.70–2.12 Å. In the third Mo site, Mo is bonded to four O atoms to form MoO4 tetrahedra that share corners with two PO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.70–1.97 Å. In the fourth Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.72–2.27 Å. There are three inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one MoO4 tetrahedra and corners with two MoO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.47–1.61 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three MoO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one MoO4 tetrahedra and corners with two MoO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are twenty inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Mo atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Mo and one P atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Mo and one P atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Mo and one P atom. In the fifth O site, O is bonded in a water-like geometry to two equivalent Mo atoms. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Mo and one P atom. In the seventh O site, O is bonded in a single-bond geometry to one Mo atom. In the eighth O site, O is bonded in a single-bond geometry to one Mo atom. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to one Mo and one P atom. In the tenth O site, O is bonded in a single-bond geometry to one Mo atom. In the eleventh O site, O is bonded in a single-bond geometry to one Mo atom. In the twelfth O site, O is bonded in a distorted bent 120 degrees geometry to one Mo and one P atom. In the thirteenth O site, O is bonded in a single-bond geometry to one Mo atom. In the fourteenth O site, O is bonded in a bent 150 degrees geometry to one Mo and one P atom. In the fifteenth O site, O is bonded in a single-bond geometry to one Mo atom. In the sixteenth O site, O is bonded in a distorted single-bond geometry to one Mo and one P atom. In the seventeenth O site, O is bonded in a distorted bent 150 degrees geometry to one Mo and one P atom. In the eighteenth O site, O is bonded in a bent 150 degrees geometry to one Mo and one P atom. In the nineteenth O site, O is bonded in a single-bond geometry to one P atom. In the twentieth O site, O is bonded in a bent 150 degrees geometry to one Mo and one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe(PO3)4 by Materials Project

Fe(P2O5)2O2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional and consists of four hydrogen peroxide molecules and one Fe(P2O5)2 framework. In the Fe(P2O5)2 framework, Fe is bonded to five O atoms to form FeO5 square pyramids that share corners with five PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.08–2.13 Å. There are three inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one FeO5 square pyramid and corners with two equivalent PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.47–1.58 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent FeO5 square pyramids and a cornercorner with one PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.64 Å. In the third P site, P is bonded in a trigonal non-coplanar geometry to three O atoms. There is two shorter (1.63 Å) and one longer (1.73 Å) P–O bond length. There are six inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two P atoms. In the second O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the third O site, O is bonded in a linear geometry to one Fe and one P atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to two P atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2C3O17 by Materials Project

La2C2O11CO2(O2)2 crystallizes in the orthorhombic Pccn space group. The structure is two-dimensional and consists of four carbon dioxide molecules; eight hydrogen peroxide molecules; and two La2C2O11 sheets oriented in the (0, 0, 1) direction. In each La2C2O11 sheet, there are two inequivalent La sites. In the first La site, La is bonded in a distorted hexagonal bipyramidal geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.37–2.64 Å. In the second La site, La is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.47–2.72 Å. C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. There are six inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two La and one C atom. In the second O site, O is bonded in an L-shaped geometry to one La and one O atom. The O–O bond length is 1.37 Å. In the third O site, O is bonded in a distorted single-bond geometry to two La and one C atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to two equivalent O atoms. In the fifth O site, O is bonded in a distorted single-bond geometry to two La and one C atom. In the sixth O site, O is bonded in a 2-coordinate geometry to one La and one O atom. The O–O bond length is 1.34 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FePO6 by Materials Project

FePO4O2 is High (Orthorhombic) Tridymite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four hydrogen peroxide molecules and one FePO4 framework. In the FePO4 framework, Fe is bonded to four O atoms to form FeO4 tetrahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.88–1.90 Å. P is bonded to four O atoms to form PO4 tetrahedra that share corners with four equivalent FeO4 tetrahedra. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a linear geometry to one Fe and one P atom. In the second O site, O is bonded in a linear geometry to one Fe and one P atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiCo(PO3)5 by Materials Project

(LiCoP5O14)2O2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of two hydrogen peroxide molecules and one LiCoP5O14 framework. In the LiCoP5O14 framework, Li1+ is bonded to five O2- atoms to form distorted LiO5 square pyramids that share corners with three PO4 tetrahedra, corners with two equivalent CoO5 trigonal bipyramids, an edgeedge with one LiO5 square pyramid, and an edgeedge with one PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.18 Å. Co4+ is bonded to five O2- atoms to form CoO5 trigonal bipyramids that share corners with two equivalent LiO5 square pyramids and corners with five PO4 tetrahedra. There are a spread of Co–O bond distances ranging from 2.00–2.10 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 a cornercorner with one PO4 tetrahedra, corners with three equivalent CoO5 trigonal bipyramids, and an edgeedge with one LiO5 square pyramid. There are a spread of P–O bond distances ranging from 1.50–1.80 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LiO5 square pyramids, corners with two PO4 tetrahedra, and a cornercorner with one CoO5 trigonal bipyramid. There are a spread of P–O bond distances ranging from 1.49–1.68 Å. In the third 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 three PO4 tetrahedra. 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 PO4 tetrahedra and a cornercorner with one CoO5 trigonal bipyramid. There are a spread of P–O bond distances ranging from 1.47–1.74 Å. In the fifth 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 1.51–1.58 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Co4+ and one P5+ atom. 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 3-coordinate geometry to one Li1+, one Co4+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Co4+, and one P5+ 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 distorted 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 one Co4+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the eleventh O2- site, O2- is bonded in a linear geometry to one Li1+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co4+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrU3(SeO9)2 by Materials Project

SrU3(SeO7)2(O2)2 crystallizes in the monoclinic C2 space group. The structure is three-dimensional and consists of four hydrogen peroxide molecules and one SrU3(SeO7)2 framework. In the SrU3(SeO7)2 framework, Sr is bonded to six O atoms to form distorted SrO6 pentagonal pyramids that share corners with four equivalent UO7 pentagonal bipyramids. There are a spread of Sr–O bond distances ranging from 2.61–2.76 Å. There are two inequivalent U sites. In the first U site, U is bonded to seven O atoms to form distorted UO7 pentagonal bipyramids that share corners with two equivalent SrO6 pentagonal pyramids and an edgeedge with one UO7 pentagonal bipyramid. There are a spread of U–O bond distances ranging from 1.86–2.39 Å. In the second U site, U is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of U–O bond distances ranging from 1.84–2.64 Å. Se is bonded in a trigonal non-coplanar geometry to three O atoms. There are a spread of Se–O bond distances ranging from 1.71–1.74 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to three U atoms. In the second O site, O is bonded in a trigonal planar geometry to three U atoms. In the third O site, O is bonded in a distorted single-bond geometry to one Sr and one U atom. In the fourth O site, O is bonded in a distorted single-bond geometry to one Sr and one U atom. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Sr and one U atom. In the sixth O site, O is bonded in a 3-coordinate geometry to two U and one Se atom. In the seventh O site, O is bonded in a 3-coordinate geometry to two U and one Se atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to one U and one Se atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BiB12H11O3 by Materials Project

(BH)6B6BiH5OO2 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of twenty-four boranediylradical molecules, four hydrogen peroxide molecules, and four B6BiH5O clusters. In each B6BiH5O cluster, there are four inequivalent B+0.50- sites. In the first B+0.50- site, B+0.50- is bonded in a distorted hexagonal planar geometry to five B+0.50- and one Bi1+ atom. There is three shorter (1.71 Å) and two longer (1.72 Å) B–B bond length. The B–Bi bond length is 2.52 Å. In the second B+0.50- site, B+0.50- is bonded in a distorted single-bond geometry to one B+0.50- and one H1+ atom. The B–H bond length is 1.20 Å. In the third B+0.50- site, B+0.50- is bonded in a distorted single-bond geometry to one B+0.50- and one H1+ atom. The B–H bond length is 1.19 Å. In the fourth B+0.50- site, B+0.50- is bonded in a distorted single-bond geometry to one B+0.50- and one H1+ atom. The B–H bond length is 1.19 Å. Bi1+ is bonded in a distorted single-bond geometry to one B+0.50- and one O2- atom. The Bi–O bond length is 1.91 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one B+0.50- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one B+0.50- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one B+0.50- atom. O2- is bonded in a single-bond geometry to one Bi1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2(N2O9)3 by Materials Project

Ce2O(NO3)6(O2)4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight hydrogen peroxide molecules and two Ce2O(NO3)6 clusters. In each Ce2O(NO3)6 cluster, Ce is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ce–O bond distances ranging from 2.05–2.47 Å. There are three inequivalent N sites. In the first 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 1.22–1.31 Å. In the second N site, N is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.22 Å) and two longer (1.30 Å) N–O bond length. In the third N site, N is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.21 Å) and two longer (1.30 Å) N–O bond length. There are ten inequivalent O sites. In the first O site, O is bonded in an L-shaped geometry to one Ce and one N atom. In the second O site, O is bonded in a single-bond geometry to one N atom. In the third O site, O is bonded in a distorted water-like geometry to one Ce and one N atom. In the fourth O site, O is bonded in a distorted L-shaped geometry to one Ce and one N atom. In the fifth O site, O is bonded in a distorted L-shaped geometry to one Ce and one N atom. In the sixth O site, O is bonded in a single-bond geometry to one N atom. In the seventh O site, O is bonded in a distorted L-shaped geometry to one Ce and one N atom. In the eighth O site, O is bonded in a linear geometry to two equivalent Ce atoms. In the ninth O site, O is bonded in a single-bond geometry to one N atom. In the tenth O site, O is bonded in a distorted L-shaped geometry to one Ce and one N atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Zn4P4O21 by Materials Project

(KZn2(PO5)2)4O2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of one hydrogen peroxide molecule and one KZn2(PO5)2 framework. In the KZn2(PO5)2 framework, there are two inequivalent K sites. In the first K site, K is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of K–O bond distances ranging from 2.72–3.24 Å. In the second K site, K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.88–3.32 Å. There are four inequivalent Zn sites. In the first Zn site, Zn is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Zn–O bond distances ranging from 1.88–2.06 Å. In the second Zn site, Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.93–1.98 Å. In the third Zn site, Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.92–2.00 Å. In the fourth Zn site, Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.93–2.03 Å. There are four inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.54–1.59 Å. In the fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are twenty inequivalent O sites. In the first O site, O is bonded in a distorted T-shaped geometry to two equivalent Zn and one P atom. In the second O site, O is bonded in a 3-coordinate geometry to one K, one Zn, and one P atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one K, one Zn, and one P atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one K, one Zn, and one P atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one K and one P atom. In the sixth O site, O is bonded in a 2-coordinate geometry to one K, one Zn, and one P atom. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one Zn and one P atom. In the eighth O site, O is bonded in a 2-coordinate geometry to one K, one Zn, and one P atom. In the ninth O site, O is bonded in a 2-coordinate geometry to one K, one Zn, and one P atom. In the tenth O site, O is bonded in a distorted bent 150 degrees geometry to one Zn and one P atom. In the eleventh O site, O is bonded in a distorted bent 120 degrees geometry to one K, one Zn, and one P atom. In the twelfth O site, O is bonded in a 2-coordinate geometry to one K, one Zn, and one P atom. In the thirteenth O site, O is bonded in a distorted bent 150 degrees geometry to one K, one Zn, and one P atom. In the fourteenth O site, O is bonded in a 2-coordinate geometry to one K, one Zn, and one P atom. In the fifteenth O site, O is bonded in a distorted water-like geometry to one K and one P atom. In the sixteenth O site, O is bonded in a bent 150 degrees geometry to one Zn and one P atom. In the seventeenth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.24 Å. In the eighteenth O site, O is bonded in a single-bond geometry to one K and one Zn atom. In the nineteenth O site, O is bonded in a water-like geometry to one K and one O atom. In the twentieth O site, O is bonded in a water-like geometry to two K atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TeO3 by Materials Project

TeO3 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of four hydrogen peroxide molecules and two TeO ribbons oriented in the (0, 0, 1) direction. In each TeO ribbon, Te6+ is bonded in a linear geometry to two equivalent O2- atoms. Both Te–O bond lengths are 2.12 Å. O2- is bonded in an L-shaped geometry to two equivalent Te6+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BiN3O14 by Materials Project

(BiN3O11)2(O2)3 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of three hydrogen peroxide molecules and one BiN3O11 cluster. In the BiN3O11 cluster, Bi is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Bi–O bond distances ranging from 2.38–2.81 Å. There are three inequivalent N sites. In the first 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 1.21–1.31 Å. In the second N site, N is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.21 Å) and two longer (1.31 Å) N–O bond length. In the third 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 1.24–1.31 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.24 Å. In the second O site, O is bonded in a single-bond geometry to one N atom. In the third O site, O is bonded in a distorted L-shaped geometry to one Bi and one N atom. In the fourth O site, O is bonded in a distorted L-shaped geometry to one Bi and one N atom. In the fifth O site, O is bonded in a distorted L-shaped geometry to one Bi and one N atom. In the sixth O site, O is bonded in a single-bond geometry to one N atom. In the seventh O site, O is bonded in a distorted L-shaped geometry to one Bi and one N atom. In the eighth O site, O is bonded in a single-bond geometry to one N atom. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to one Bi and one N atom. In the tenth O site, O is bonded in a single-bond geometry to one Bi and one N atom. In the eleventh O site, O is bonded in a bent 120 degrees geometry to one Bi and one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2B4O11 by Materials Project

(NaB2O5)4O2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of two hydrogen peroxide molecules and one NaB2O5 framework. In the NaB2O5 framework, there are two inequivalent Na sites. In the first Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.30–2.59 Å. In the second Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.27–2.57 Å. There are four inequivalent B sites. In the first B site, B is bonded in a trigonal planar geometry to three O atoms. All B–O bond lengths are 1.38 Å. In the second B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.50 Å. In the third B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.49 Å. In the fourth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.36–1.39 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one Na and two B atoms. In the second O site, O is bonded in a bent 150 degrees geometry to one Na and one O atom. The O–O bond length is 1.24 Å. In the third O site, O is bonded in a 4-coordinate geometry to two Na and two B atoms. In the fourth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the fifth O site, O is bonded in a distorted T-shaped geometry to two Na and one B atom. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to one Na and one B atom. In the seventh O site, O is bonded in a water-like geometry to one Na and one O atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the ninth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the tenth O site, O is bonded in a distorted bent 120 degrees geometry to two Na and two B atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErSe2NO11 by Materials Project

ErNSe2O9O2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two hydrogen peroxide molecules and one ErNSe2O9 sheet oriented in the (0, 0, 1) direction. In the ErNSe2O9 sheet, Er is bonded to six O atoms to form ErO6 octahedra that share corners with three equivalent SeO4 tetrahedra. There are a spread of Er–O bond distances ranging from 2.18–2.29 Å. N is bonded in a water-like geometry to two O atoms. There is one shorter (1.17 Å) and one longer (1.55 Å) N–O bond length. There are two inequivalent Se sites. In the first Se site, Se is bonded to four O atoms to form SeO4 tetrahedra that share corners with three equivalent ErO6 octahedra. The corner-sharing octahedra tilt angles range from 35–56°. There are a spread of Se–O bond distances ranging from 1.67–2.01 Å. In the second Se site, Se is bonded in a trigonal non-coplanar geometry to three O atoms. There are a spread of Se–O bond distances ranging from 1.68–1.88 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Er and one Se atom. In the second O site, O is bonded in a single-bond geometry to one N atom. In the third O site, O is bonded in a water-like geometry to one Se and one O atom. The O–O bond length is 1.35 Å. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Er and one O atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Er and one Se atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Er and one Se atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Er and one Se atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to one N and one Se atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to one Er and one Se atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PPtN5ClO6 by Materials Project

PtNPO3N2ON2ClO2 crystallizes in the monoclinic P2_1/m space group. The structure is zero-dimensional and consists of two hydrogen peroxide molecules; two hydroxylamine, o-amino- molecules; two phosphonic acid molecules; two N2Cl clusters; and two PtN clusters. In each N2Cl cluster, N+0.60+ is bonded in a single-bond geometry to one Cl1- atom. The N–Cl bond length is 1.65 Å. Cl1- is bonded in an L-shaped geometry to two equivalent N+0.60+ atoms. In each PtN cluster, Pt5+ is bonded in a distorted single-bond geometry to one N+0.60+ atom. The Pt–N bond length is 1.75 Å. N+0.60+ is bonded in a distorted single-bond geometry to one Pt5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn3(PO6)2 by Materials Project

Zn3(PO5)2O2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional and consists of four hydrogen peroxide molecules and one Zn3(PO5)2 framework. In the Zn3(PO5)2 framework, there are two inequivalent Zn sites. In the first Zn site, Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with two equivalent PO4 tetrahedra. There is two shorter (1.90 Å) and two longer (1.93 Å) Zn–O bond length. In the second Zn site, Zn is bonded to four O 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 1.93–2.02 Å. P is bonded to four O atoms to form PO4 tetrahedra that share corners with five ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. There are six inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Zn atom. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one Zn and one P atom. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Zn and one P atom. In the fourth O site, O is bonded in a single-bond geometry to one Zn atom. In the fifth O site, O is bonded in a trigonal planar geometry to two equivalent Zn and one P atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Zn and one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on UP2O13 by Materials Project

(U(PO5)2)2(O2)3 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four hydrogen peroxide molecules; four water molecules; and two U(PO5)2 ribbons oriented in the (1, 0, 1) direction. In each U(PO5)2 ribbon, U is bonded to seven O atoms to form distorted UO7 pentagonal bipyramids that share corners with two equivalent PO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.80–2.52 Å. There are two inequivalent P sites. In the first P site, P is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.49 Å) and one longer (1.50 Å) P–O bond length. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent UO7 pentagonal bipyramids. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a distorted linear geometry to one U and one P atom. In the second O site, O is bonded in a bent 150 degrees geometry to one U and one P atom. In the third O site, O is bonded in a single-bond geometry to one U atom. In the fourth O site, O is bonded in a single-bond geometry to one P atom. In the fifth O site, O is bonded in a single-bond geometry to one U atom. In the sixth O site, O is bonded in a single-bond geometry to one P atom. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one U and one P atom. In the eighth O site, O is bonded in a single-bond geometry to one U atom. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to one U and one P atom. In the tenth O site, O is bonded in a single-bond geometry to one P atom.

36 MATERIALS SCIENCE↗