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DOE OSTI2020

Materials Data on Co21(SnB3)2 by Materials Project

Co21(B3Sn)2 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are three inequivalent Co sites. In the first Co site, Co is bonded in a cuboctahedral geometry to twelve equivalent Co atoms. All Co–Co bond lengths are 2.50 Å. In the second Co site, Co is bonded in a 4-coordinate geometry to three equivalent B and one Sn atom. All Co–B bond lengths are 2.07 Å. The Co–Sn bond length is 2.48 Å. In the third Co site, Co is bonded in a distorted bent 150 degrees geometry to one Co and two equivalent B atoms. Both Co–B bond lengths are 2.11 Å. B is bonded in a 8-coordinate geometry to eight Co atoms. Sn is bonded in a distorted tetrahedral geometry to four equivalent Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4I6O by Materials Project

Ba4OI6 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a distorted single-bond geometry to one O2- and seven I1- atoms. The Ba–O bond length is 2.60 Å. There are a spread of Ba–I bond distances ranging from 3.51–3.77 Å. In the second Ba2+ site, Ba2+ is bonded in a distorted single-bond geometry to one O2- and six I1- atoms. The Ba–O bond length is 2.58 Å. There are three shorter (3.66 Å) and three longer (3.72 Å) Ba–I bond lengths. O2- is bonded in a tetrahedral geometry to four Ba2+ atoms. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 4-coordinate geometry to four Ba2+ atoms. In the second I1- site, I1- is bonded in a 5-coordinate geometry to five Ba2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr4I6O by Materials Project

Sr4OI6 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a distorted single-bond geometry to one O2- and seven I1- atoms. The Sr–O bond length is 2.45 Å. There are a spread of Sr–I bond distances ranging from 3.34–3.63 Å. In the second Sr2+ site, Sr2+ is bonded in a distorted single-bond geometry to one O2- and six I1- atoms. The Sr–O bond length is 2.41 Å. There are three shorter (3.47 Å) and three longer (3.63 Å) Sr–I bond lengths. O2- is bonded in a tetrahedral geometry to four Sr2+ atoms. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 5-coordinate geometry to five Sr2+ atoms. In the second I1- site, I1- is bonded in a 4-coordinate geometry to four Sr2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca4I6O by Materials Project

Ca4OI6 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a distorted single-bond geometry to one O2- and seven I1- atoms. The Ca–O bond length is 2.31 Å. There are a spread of Ca–I bond distances ranging from 3.17–3.51 Å. In the second Ca2+ site, Ca2+ is bonded in a distorted single-bond geometry to one O2- and six I1- atoms. The Ca–O bond length is 2.25 Å. There are three shorter (3.32 Å) and three longer (3.53 Å) Ca–I bond lengths. O2- is bonded in a tetrahedral geometry to four Ca2+ atoms. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 4-coordinate geometry to four Ca2+ atoms. In the second I1- site, I1- is bonded in a 5-coordinate geometry to five Ca2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb4Br6O by Materials Project

Yb4OBr6 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Yb2+ sites. In the first Yb2+ site, Yb2+ is bonded in a distorted single-bond geometry to one O2- and seven Br1- atoms. The Yb–O bond length is 2.24 Å. There are a spread of Yb–Br bond distances ranging from 2.95–3.25 Å. In the second Yb2+ site, Yb2+ is bonded in a distorted single-bond geometry to one O2- and six Br1- atoms. The Yb–O bond length is 2.22 Å. There are three shorter (3.03 Å) and three longer (3.21 Å) Yb–Br bond lengths. O2- is bonded in a tetrahedral geometry to four Yb2+ atoms. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 4-coordinate geometry to four Yb2+ atoms. In the second Br1- site, Br1- is bonded in a 5-coordinate geometry to five Yb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Eu4I6O by Materials Project

Eu4OI6 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Eu2+ sites. In the first Eu2+ site, Eu2+ is bonded in a distorted single-bond geometry to one O2- and six I1- atoms. The Eu–O bond length is 2.38 Å. There are three shorter (3.42 Å) and three longer (3.58 Å) Eu–I bond lengths. In the second Eu2+ site, Eu2+ is bonded in a distorted single-bond geometry to one O2- and seven I1- atoms. The Eu–O bond length is 2.41 Å. There are a spread of Eu–I bond distances ranging from 3.29–3.56 Å. O2- is bonded in a tetrahedral geometry to four Eu2+ atoms. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 4-coordinate geometry to four Eu2+ atoms. In the second I1- site, I1- is bonded in a 5-coordinate geometry to five Eu2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaB2(HO)8 by Materials Project

(BaB2H7O8)2H2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four dihydrogen molecules and two BaB2H7O8 sheets oriented in the (0, 1, 0) direction. In each BaB2H7O8 sheet, there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to one H1+ and five O2- atoms. The Ba–H bond length is 2.70 Å. There are a spread of Ba–O bond distances ranging from 2.77–2.93 Å. In the second Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.19 Å. There are four inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.41 Å. In the second B3+ site, B3+ is bonded in a single-bond geometry to one O2- atom. The B–O bond length is 1.25 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.30–1.49 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The B–H bond length is 1.21 Å. There is one shorter (1.31 Å) and one longer (1.44 Å) B–O bond length. There are fourteen inequivalent H1+ sites. In the first 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 (1.65 Å) H–O bond length. 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 0.97 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. In the fifth H1+ site, H1+ is bonded in a distorted single-bond geometry to one Ba2+ and one H1+ atom. The H–H bond length is 0.76 Å. In the sixth 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 seventh 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 eighth H1+ site, H1+ is bonded in a single-bond geometry to one H1+ atom. In the ninth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.61 Å) H–O bond length. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one B3+ atom. In the eleventh H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.67 Å) H–O bond length. In the twelfth 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 thirteenth 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 fourteenth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.11 Å) and one longer (1.35 Å) H–O bond length. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Ba2+ and one H1+ atom. In the second O2- site, O2- is bonded in a water-like geometry to one Ba2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Ba2+ and one O2- atom. The O–O bond length is 1.49 Å. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Ba2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Ba2+, one B3+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one H1+ atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Ba2+, one B3+, and one H1+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ba2+, one B3+, and one H1+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+ and one O2- atom. The O–O bond length is 1.28 Å. In the tenth O2- site, O2- is bonded in a single-bond geometry to one O2- atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one B3+ and one H1+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one Ba2+ and one B3+ atom. In the thirteenth O2- site, O2- is bonded in a water-like geometry to one Ba2+, one B3+, and one H1+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one B3+, one H1+, and one O2- atom. In the fifteenth O2- site, O2- is bonded in a distorted water-like geometry to one Ba2+, one B3+, and one H1+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr(NO2)2 by Materials Project

CrN2O5CrN2O3 crystallizes in the monoclinic Pm space group. The structure is one-dimensional and consists of one CrN2O3 ribbon oriented in the (0, 1, 0) direction and one CrN2O5 ribbon oriented in the (0, 1, 0) direction. In the CrN2O3 ribbon, Cr6+ is bonded in a tetrahedral geometry to one N1+ and three O2- atoms. The Cr–N bond length is 1.55 Å. There is one shorter (1.61 Å) and two longer (1.98 Å) Cr–O bond length. There are two inequivalent N1+ sites. In the first N1+ site, N1+ is bonded in a water-like geometry to two equivalent O2- atoms. Both N–O bond lengths are 1.28 Å. In the second N1+ site, N1+ is bonded in a single-bond geometry to one Cr6+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Cr6+ and one N1+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Cr6+ atom. In the CrN2O5 ribbon, Cr6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 1.60–1.92 Å. There are two inequivalent N1+ sites. In the first N1+ site, N1+ is bonded in a single-bond geometry to one O2- atom. The N–O bond length is 1.22 Å. In the second N1+ site, N1+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.15 Å) and two longer (2.02 Å) N–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 Cr6+ and one N1+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Cr6+ and one N1+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Cr6+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one N1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ga2Te2Br7 by Materials Project

Ga2Te2Br7 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four Ga2Te2Br7 clusters. there are two inequivalent Ga+2.50+ sites. In the first Ga+2.50+ site, Ga+2.50+ is bonded to four Br1- atoms to form corner-sharing GaBr4 tetrahedra. There are a spread of Ga–Br bond distances ranging from 2.32–2.49 Å. In the second Ga+2.50+ site, Ga+2.50+ is bonded to four Br1- atoms to form corner-sharing GaBr4 tetrahedra. There are a spread of Ga–Br bond distances ranging from 2.31–2.51 Å. There are two inequivalent Te1+ sites. In the first Te1+ site, Te1+ is bonded in a distorted single-bond geometry to one Br1- atom. The Te–Br bond length is 3.39 Å. In the second Te1+ site, Te1+ is bonded in a single-bond geometry to one Br1- atom. The Te–Br bond length is 3.36 Å. There are seven inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Ga+2.50+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Ga+2.50+ atom. In the third Br1- site, Br1- is bonded in a distorted single-bond geometry to one Ga+2.50+ and one Te1+ atom. In the fourth Br1- site, Br1- is bonded in a single-bond geometry to one Ga+2.50+ atom. In the fifth Br1- site, Br1- is bonded in a water-like geometry to two Ga+2.50+ atoms. In the sixth Br1- site, Br1- is bonded in a single-bond geometry to one Ga+2.50+ atom. In the seventh Br1- site, Br1- is bonded in a single-bond geometry to one Ga+2.50+ and one Te1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2ZnH12(SeO7)2 by Materials Project

Rb2ZnH12(SeO7)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rb1+ is bonded in a 9-coordinate geometry to one H1+ and eight O2- atoms. The Rb–H bond length is 3.13 Å. There are a spread of Rb–O bond distances ranging from 2.95–3.36 Å. Zn2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.07–2.18 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.68 Å) H–O bond length. In the second 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 third H1+ site, H1+ is bonded in a single-bond geometry to one Rb1+ and 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. In the fifth 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 sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.67–1.69 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Rb1+, one Zn2+, and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Rb1+, one Zn2+, and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Zn2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one Se6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one Se6+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Rb1+ and one Se6+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Rb1+, one H1+, and one Se6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In2(Co7B2)3 by Materials Project

In2(Co7B2)3 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are three inequivalent Co sites. In the first Co site, Co is bonded in a cuboctahedral geometry to twelve equivalent Co atoms. All Co–Co bond lengths are 2.50 Å. In the second Co site, Co is bonded in a 4-coordinate geometry to one In and three equivalent B atoms. The Co–In bond length is 2.50 Å. All Co–B bond lengths are 2.06 Å. In the third Co site, Co is bonded in a distorted bent 150 degrees geometry to one Co and two equivalent B atoms. Both Co–B bond lengths are 2.11 Å. In is bonded in a distorted tetrahedral geometry to four equivalent Co atoms. B is bonded in a 8-coordinate geometry to eight Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2Te3As by Materials Project

Cs2AsTe3 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one Cs2AsTe3 sheet oriented in the (1, 0, 0) direction. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to one As2- atom. The Cs–As bond length is 4.27 Å. In the second Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to one As2- and five Te atoms. The Cs–As bond length is 3.92 Å. There are a spread of Cs–Te bond distances ranging from 3.87–3.98 Å. As2- is bonded in a 4-coordinate geometry to two Cs1+, one As2-, and two Te atoms. The As–As bond length is 2.46 Å. There are one shorter (2.59 Å) and one longer (2.77 Å) As–Te bond lengths. There are three inequivalent Te sites. In the first Te site, Te is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one As2- atom. In the second Te site, Te is bonded in a distorted water-like geometry to one Cs1+, one As2-, and one Te atom. The Te–Te bond length is 2.81 Å. In the third Te site, Te is bonded in a 2-coordinate geometry to two equivalent Cs1+ and one Te atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Si6O13 by Materials Project

Si6O13 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two Si6O13 sheets oriented in the (1, 0, 0) direction. there are four inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. All Si–O bond lengths are 1.62 Å. In the second Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.63 Å. In the third Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the fourth Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There is three shorter (1.64 Å) and one longer (1.65 Å) Si–O bond length. There are ten inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the second O site, O is bonded in a linear geometry to two Si atoms. In the third O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to two equivalent Si atoms. In the fifth O site, O is bonded in a linear geometry to two equivalent Si atoms. In the sixth O site, O is bonded in a linear geometry to two equivalent Si atoms. In the seventh O site, O is bonded in a single-bond geometry to one Si atom. In the eighth O site, O is bonded in a single-bond geometry to one Si atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the tenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba12Br3Cl2F19 by Materials Project

Ba12Br3Cl2F19 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are seven inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to two equivalent Cl1- and seven F1- atoms. Both Ba–Cl bond lengths are 3.48 Å. There are a spread of Ba–F bond distances ranging from 2.69–2.78 Å. In the second Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to two equivalent Br1- and seven F1- atoms. Both Ba–Br bond lengths are 3.50 Å. There are a spread of Ba–F bond distances ranging from 2.66–2.79 Å. In the third Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to four equivalent Cl1- and five F1- atoms. All Ba–Cl bond lengths are 3.44 Å. There are a spread of Ba–F bond distances ranging from 2.55–2.75 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to two equivalent Br1-, two equivalent Cl1-, and five F1- atoms. Both Ba–Br bond lengths are 3.47 Å. Both Ba–Cl bond lengths are 3.43 Å. There are a spread of Ba–F bond distances ranging from 2.56–2.77 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to two equivalent Br1- and seven F1- atoms. Both Ba–Br bond lengths are 3.42 Å. There are a spread of Ba–F bond distances ranging from 2.61–3.10 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to two equivalent Br1- and seven F1- atoms. Both Ba–Br bond lengths are 3.42 Å. There are a spread of Ba–F bond distances ranging from 2.62–3.10 Å. In the seventh Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to two equivalent Br1- and seven F1- atoms. Both Ba–Br bond lengths are 3.42 Å. There are a spread of Ba–F bond distances ranging from 2.61–3.10 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 12-coordinate geometry to six Ba2+ and eight F1- atoms. There are a spread of Br–F bond distances ranging from 3.49–3.53 Å. In the second Br1- site, Br1- is bonded in a 12-coordinate geometry to six Ba2+ and nine F1- atoms. There are a spread of Br–F bond distances ranging from 3.55–3.62 Å. Cl1- is bonded in a 6-coordinate geometry to six Ba2+ and eight F1- atoms. There are a spread of Cl–F bond distances ranging from 3.48–3.53 Å. There are eleven inequivalent F1- sites. In the first F1- site, F1- is bonded to four Ba2+, one Br1-, and two equivalent Cl1- atoms to form FBa4BrCl2 tetrahedra that share corners with eleven FBa4Br3 tetrahedra, edges with four FBa4BrCl2 tetrahedra, and faces with five FBa4BrCl2 tetrahedra. In the second F1- site, F1- is bonded to four Ba2+, one Br1-, and two equivalent Cl1- atoms to form FBa4BrCl2 tetrahedra that share corners with eleven FBa4BrCl2 tetrahedra, edges with four FBa4BrCl2 tetrahedra, and faces with five FBa4Br2 tetrahedra. In the third F1- site, F1- is bonded to four Ba2+ and three Br1- atoms to form distorted FBa4Br3 tetrahedra that share corners with eleven FBa4BrCl2 tetrahedra, edges with four FBa4Br3 tetrahedra, and faces with five FBa4Br2 tetrahedra. In the fourth F1- site, F1- is bonded in a 5-coordinate geometry to five Ba2+ atoms. In the fifth F1- site, F1- is bonded in a 5-coordinate geometry to five Ba2+ atoms. In the sixth F1- site, F1- is bonded in a trigonal planar geometry to three Ba2+, two equivalent Br1-, and four equivalent Cl1- atoms. In the seventh F1- site, F1- is bonded to four Ba2+, one Br1-, and one Cl1- atom to form a mixture of face and corner-sharing FBa4BrCl tetrahedra. In the eighth F1- site, F1- is bonded to four Ba2+ and two equivalent Cl1- atoms to form a mixture of face and corner-sharing FBa4Cl2 tetrahedra. In the ninth F1- site, F1- is bonded to four Ba2+ and two equivalent Br1- atoms to form FBa4Br2 tetrahedra that share corners with twelve FBa4BrCl2 tetrahedra, edges with five FBa4Br3 tetrahedra, and faces with four FBa4Br2 tetrahedra. In the tenth F1- site, F1- is bonded to four Ba2+ and two equivalent Br1- atoms to form FBa4Br2 tetrahedra that share corners with twelve FBa4BrCl2 tetrahedra, edges with five FBa4BrCl2 tetrahedra, and faces with four FBa4Br2 tetrahedra. In the eleventh F1- site, F1- is bonded to four Ba2+ and two equivalent Br1- atoms to form FBa4Br2 tetrahedra that share corners with twelve FBa4BrCl2 tetrahedra, edges with five FBa4BrCl2 tetrahedra, and faces with four FBa4Br2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on P4S9 by Materials Project

P4S9 is black P structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four P4S9 clusters. there are four inequivalent P+4.50+ sites. In the first P+4.50+ site, P+4.50+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. All P–S bond lengths are 2.13 Å. In the second P+4.50+ site, P+4.50+ is bonded to four S2- atoms to form corner-sharing PS4 tetrahedra. There are a spread of P–S bond distances ranging from 1.93–2.12 Å. In the third P+4.50+ site, P+4.50+ is bonded to four S2- atoms to form corner-sharing PS4 tetrahedra. There are a spread of P–S bond distances ranging from 1.92–2.12 Å. In the fourth P+4.50+ site, P+4.50+ is bonded to four S2- atoms to form corner-sharing PS4 tetrahedra. There are a spread of P–S bond distances ranging from 1.93–2.12 Å. There are nine inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to two P+4.50+ atoms. In the second S2- site, S2- is bonded in a single-bond geometry to one P+4.50+ atom. In the third S2- site, S2- is bonded in a water-like geometry to two P+4.50+ atoms. In the fourth S2- site, S2- is bonded in a water-like geometry to two P+4.50+ atoms. In the fifth S2- site, S2- is bonded in a water-like geometry to two P+4.50+ atoms. In the sixth S2- site, S2- is bonded in a single-bond geometry to one P+4.50+ atom. In the seventh S2- site, S2- is bonded in a water-like geometry to two P+4.50+ atoms. In the eighth S2- site, S2- is bonded in a single-bond geometry to one P+4.50+ atom. In the ninth S2- site, S2- is bonded in a water-like geometry to two P+4.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3(FeO2)4 by Materials Project

K3(FeO2)4 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 4-coordinate geometry to four equivalent O atoms. All K–O bond lengths are 3.25 Å. In the second K site, K is bonded in a 8-coordinate geometry to two equivalent O atoms. Both K–O bond lengths are 3.19 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to four equivalent O atoms to form distorted corner-sharing FeO4 tetrahedra. All Fe–O bond lengths are 1.83 Å. In the second Fe site, Fe is bonded to four equivalent O atoms to form corner-sharing FeO4 tetrahedra. All Fe–O bond lengths are 1.87 Å. In the third Fe site, Fe is bonded to four O atoms to form corner-sharing FeO4 tetrahedra. All Fe–O bond lengths are 1.86 Å. There are two inequivalent O sites. In the first O site, O is bonded in a linear geometry to two Fe atoms. In the second O site, O is bonded in a distorted linear geometry to two K and two Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaH8SeNO6 by Materials Project

NaH4SeO6NH4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is two-dimensional and consists of four ammonium molecules and two NaH4SeO6 sheets oriented in the (0, 0, 1) direction. In each NaH4SeO6 sheet, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two equivalent SeO4 tetrahedra and faces with two equivalent NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.39–2.51 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 two O2- atoms. There is one shorter (0.99 Å) and one longer (1.73 Å) H–O bond length. 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. Se2- is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with two equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 48–50°. There are a spread of Se–O bond distances ranging from 1.66–1.69 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one Se2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Se2- atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one H1+ and one Se2- atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one Se2- atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PH3NF5 by Materials Project

PNH3F5 is beta Np structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four PNH3F5 clusters. P5+ is bonded in an octahedral geometry to one N3- and five F1- atoms. The P–N bond length is 1.87 Å. There are a spread of P–F bond distances ranging from 1.61–1.64 Å. N3- is bonded in a distorted trigonal non-coplanar geometry to one P5+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one P5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one P5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one P5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one P5+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one P5+ atom.

36 MATERIALS SCIENCE↗