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DOE OSTI2020

Materials Data on PC2S2N3 by Materials Project

C2PN3S2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two C2PN3S2 clusters. there are six inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.21 Å. The C–S bond length is 1.56 Å. In the second C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.21 Å. The C–S bond length is 1.56 Å. In the third C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.21 Å. The C–S bond length is 1.56 Å. In the fourth C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.22 Å. The C–S bond length is 1.55 Å. In the fifth C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.21 Å. The C–S bond length is 1.56 Å. In the sixth C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.21 Å. The C–S bond length is 1.56 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four N3- atoms to form corner-sharing PN4 tetrahedra. There are a spread of P–N bond distances ranging from 1.59–1.67 Å. In the second P5+ site, P5+ is bonded to four N3- atoms to form corner-sharing PN4 tetrahedra. There are a spread of P–N bond distances ranging from 1.59–1.66 Å. In the third P5+ site, P5+ is bonded to four N3- atoms to form corner-sharing PN4 tetrahedra. There are a spread of P–N bond distances ranging from 1.60–1.66 Å. There are nine inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted linear geometry to one C4+ and one P5+ atom. In the second N3- site, N3- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the third N3- site, N3- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fourth N3- site, N3- is bonded in a bent 150 degrees geometry to one C4+ and one P5+ atom. In the fifth N3- site, N3- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the sixth N3- site, N3- is bonded in a bent 150 degrees geometry to one C4+ and one P5+ atom. In the seventh N3- site, N3- is bonded in a distorted bent 150 degrees geometry to one C4+ and one P5+ atom. In the eighth N3- site, N3- is bonded in a bent 150 degrees geometry to one C4+ and one P5+ atom. In the ninth N3- site, N3- is bonded in a bent 150 degrees geometry to one C4+ and one P5+ atom. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a single-bond geometry to one C4+ atom. In the second S2- site, S2- is bonded in a distorted single-bond geometry to one C4+ atom. In the third S2- site, S2- is bonded in a single-bond geometry to one C4+ atom. In the fourth S2- site, S2- is bonded in a distorted single-bond geometry to one C4+ atom. In the fifth S2- site, S2- is bonded in a single-bond geometry to one C4+ atom. In the sixth S2- site, S2- is bonded in a single-bond geometry to one C4+ atom.

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Materials Data on PtBr3N2 by Materials Project

Pt(NBr)2Pt(NBr2)2 is Protactinium structured and crystallizes in the orthorhombic Pmmn space group. The structure is zero-dimensional and consists of two Pt(NBr)2 clusters and two Pt(NBr2)2 clusters. In each Pt(NBr)2 cluster, Pt5+ is bonded in a rectangular see-saw-like geometry to two equivalent N1- and two equivalent Br1- atoms. Both Pt–N bond lengths are 1.79 Å. Both Pt–Br bond lengths are 2.49 Å. N1- is bonded in a single-bond geometry to one Pt5+ atom. Br1- is bonded in a single-bond geometry to one Pt5+ atom. In each Pt(NBr2)2 cluster, Pt5+ is bonded in an octahedral geometry to two equivalent N1- and four Br1- atoms. Both Pt–N bond lengths are 2.03 Å. All Pt–Br bond lengths are 2.47 Å. N1- is bonded in a single-bond geometry to one Pt5+ atom. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Pt5+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Pt5+ atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Pt5+ atom.

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Materials Data on C2(OF2)3 by Materials Project

C2(OF2)3 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two 1718-18-9 molecules. there are two inequivalent C sites. In the first C site, C is bonded in a tetrahedral geometry to one O and three F atoms. The C–O bond length is 1.40 Å. There is one shorter (1.34 Å) and two longer (1.35 Å) C–F bond length. In the second C site, C is bonded in a tetrahedral geometry to one O and three F atoms. The C–O bond length is 1.41 Å. There is one shorter (1.34 Å) and two longer (1.35 Å) C–F bond length. There are three inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one C and one O atom. The O–O bond length is 1.46 Å. In the second O site, O is bonded in a water-like geometry to two O atoms. The O–O bond length is 1.45 Å. In the third O site, O is bonded in a distorted single-bond geometry to one C and one O atom. There are six inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one C atom. In the second F site, F is bonded in a single-bond geometry to one C atom. In the third F site, F is bonded in a single-bond geometry to one C atom. In the fourth F site, F is bonded in a single-bond geometry to one C atom. In the fifth F site, F is bonded in a single-bond geometry to one C atom. In the sixth F site, F is bonded in a single-bond geometry to one C atom.

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Materials Data on Co4B by Materials Project

Co4B crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are eight inequivalent Co sites. In the first Co site, Co is bonded in a 1-coordinate geometry to one B atom. The Co–B bond length is 2.04 Å. In the second Co site, Co is bonded in a 1-coordinate geometry to one B atom. The Co–B bond length is 2.04 Å. In the third Co site, Co is bonded in a 2-coordinate geometry to three B atoms. There are two shorter (2.03 Å) and one longer (2.28 Å) Co–B bond lengths. In the fourth Co site, Co is bonded in a distorted L-shaped geometry to two B atoms. There are one shorter (2.02 Å) and one longer (2.04 Å) Co–B bond lengths. In the fifth Co site, Co is bonded in a distorted single-bond geometry to one B atom. The Co–B bond length is 2.05 Å. In the sixth Co site, Co is bonded in a distorted single-bond geometry to one B atom. The Co–B bond length is 2.05 Å. In the seventh Co site, Co is bonded in a distorted bent 150 degrees geometry to two B atoms. There are one shorter (1.99 Å) and one longer (2.01 Å) Co–B bond lengths. In the eighth Co site, Co is bonded in a distorted bent 150 degrees geometry to two B atoms. Both Co–B bond lengths are 2.00 Å. There are three inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to eight Co atoms. In the second B site, B is bonded in a 6-coordinate geometry to six Co atoms. In the third B site, B is bonded in a 6-coordinate geometry to six Co atoms.

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Materials Data on TlHO by Materials Project

TlOH crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of three TlOH sheets oriented in the (0, 0, 1) direction. In one of the TlOH sheets, there are four inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 1-coordinate geometry to one H1+ and four O2- atoms. The Tl–H bond length is 2.48 Å. There are a spread of Tl–O bond distances ranging from 2.61–3.44 Å. In the second Tl1+ site, Tl1+ is bonded in a 2-coordinate geometry to one H1+ and three O2- atoms. The Tl–H bond length is 2.52 Å. There are a spread of Tl–O bond distances ranging from 2.45–3.36 Å. In the third Tl1+ site, Tl1+ is bonded in a 2-coordinate geometry to two O2- atoms. There are one shorter (2.46 Å) and one longer (2.60 Å) Tl–O bond lengths. In the fourth Tl1+ site, Tl1+ is bonded in a distorted single-bond geometry to one O2- atom. The Tl–O bond length is 2.54 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 0.98 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 two Tl1+ and one O2- atom. The H–O bond length is 0.98 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Tl1+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Tl1+ and one H1+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to three Tl1+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Tl1+ and one H1+ atom. In two of the TlOH sheets, there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 2-coordinate geometry to two O2- atoms. There are one shorter (2.46 Å) and one longer (2.67 Å) Tl–O bond lengths. In the second Tl1+ site, Tl1+ is bonded in a 4-coordinate geometry to one H1+ and three O2- atoms. The Tl–H bond length is 2.44 Å. There are two shorter (2.68 Å) and one longer (2.70 Å) Tl–O bond lengths. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one Tl1+ and 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 0.98 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to two Tl1+ and one H1+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to three Tl1+ and one H1+ atom.

36 MATERIALS SCIENCE↗

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Materials Data on TeH15C5NOF6 by Materials Project

H2C2NH5FCH2CF2HCH5TeOF3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four hydrogen molecules, four C2NH5F clusters, four CH2CF2H clusters, and four CH5TeOF3 clusters. In each C2NH5F cluster, there are two inequivalent C+0.40- sites. In the first C+0.40- site, C+0.40- is bonded in a trigonal planar geometry to one N3- and two H1+ atoms. The C–N bond length is 1.27 Å. There is one shorter (1.09 Å) and one longer (1.11 Å) C–H bond length. In the second C+0.40- site, C+0.40- is bonded in a distorted trigonal non-coplanar geometry to one N3- and two H1+ atoms. The C–N bond length is 1.45 Å. Both C–H bond lengths are 1.10 Å. N3- is bonded in a trigonal planar geometry to two C+0.40- and one H1+ atom. The N–H bond length is 1.50 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to one N3- and one F1- atom. The H–F bond length is 1.03 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+0.40- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+0.40- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.40- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.40- atom. F1- is bonded in a single-bond geometry to one H1+ atom. In each CH2CF2H cluster, there are two inequivalent C+0.40- sites. In the first C+0.40- site, C+0.40- is bonded in a distorted trigonal planar geometry to one C+0.40-, one H1+, and one F1- atom. The C–C bond length is 1.46 Å. The C–H bond length is 1.51 Å. The C–F bond length is 1.34 Å. In the second C+0.40- site, C+0.40- is bonded in a distorted water-like geometry to one C+0.40- and two H1+ atoms. There is one shorter (1.10 Å) and one longer (1.12 Å) C–H bond length. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+0.40- atom. In the second H1+ site, H1+ is bonded in a distorted linear geometry to one C+0.40- and one F1- atom. The H–F bond length is 1.05 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+0.40- atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one H1+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one C+0.40- atom. In each CH5TeOF3 cluster, C+0.40- is bonded in a tetrahedral geometry to two H1+, one O2-, and one F1- atom. Both C–H bond lengths are 1.10 Å. The C–O bond length is 1.34 Å. The C–F bond length is 1.51 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one Te2- atom. The H–Te bond length is 1.69 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+0.40- atom. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to two F1- atoms. There is one shorter (0.96 Å) and one longer (1.62 Å) H–F bond length. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one Te2- atom. The H–Te bond length is 1.67 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.40- atom. Te2- is bonded in a distorted rectangular see-saw-like geometry to two H1+, one O2-, and one F1- atom. The Te–O bond length is 2.11 Å. The Te–F bond length is 2.06 Å. O2- is bonded in a distorted single-bond geometry to one C+0.40- and one Te2- atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Te2- atom. In the second F1- site, F1- is bonded in a single-bond geometry to one H1+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one C+0.40- and one H1+ atom.

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Materials Data on KH4O4F by Materials Project

KH4O4F crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. K is bonded in a 6-coordinate geometry to one H and five O atoms. The K–H bond length is 2.62 Å. There are a spread of K–O bond distances ranging from 2.66–3.03 Å. There are four inequivalent H sites. In the first H site, H is bonded in a distorted linear geometry to one O and one F atom. The H–O bond length is 1.02 Å. The H–F bond length is 1.55 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the third H site, H is bonded in a single-bond geometry to one K and one O atom. The H–O bond length is 1.02 Å. In the fourth H site, H is bonded in a linear geometry to one O and one F atom. The H–O bond length is 1.13 Å. The H–F bond length is 1.23 Å. There are four inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one K and one O atom. The O–O bond length is 1.26 Å. In the second O site, O is bonded in a distorted trigonal planar geometry to two equivalent K and one O atom. In the third O site, O is bonded in a trigonal non-coplanar geometry to three H atoms. In the fourth O site, O is bonded in a single-bond geometry to two equivalent K and one H atom. F is bonded in a 1-coordinate geometry to two H atoms.

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Materials Data on AlH12(ClO2)3 by Materials Project

AlH12(O2Cl)3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Al3+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Al–O bond lengths are 1.90 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Cl1- atom. The H–O bond length is 1.00 Å. The H–Cl bond length is 2.04 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Cl1- atom. The H–O bond length is 1.00 Å. The H–Cl bond length is 2.04 Å. O2- is bonded in a distorted trigonal planar geometry to one Al3+ and two H1+ atoms. Cl1- is bonded in a 4-coordinate geometry to four H1+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on CrH12(ClO2)3 by Materials Project

CrH12(O2Cl)3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Cr3+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Cr–O bond lengths are 2.00 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Cl1- atom. The H–O bond length is 1.00 Å. The H–Cl bond length is 2.05 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Cl1- atom. The H–O bond length is 1.00 Å. The H–Cl bond length is 2.04 Å. O2- is bonded in a distorted trigonal planar geometry to one Cr3+ and two H1+ atoms. Cl1- is bonded in a 4-coordinate geometry to four H1+ atoms.

36 MATERIALS SCIENCE↗

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Materials Data on K3TlF6 by Materials Project

K3TlF6 crystallizes in the cubic Fd-3 space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a q6 geometry to twelve equivalent F1- atoms. All K–F bond lengths are 3.26 Å. In the second K1+ site, K1+ is bonded in a q6 geometry to twelve equivalent F1- atoms. All K–F bond lengths are 3.26 Å. In the third K1+ site, K1+ is bonded to six F1- atoms to form KF6 octahedra that share corners with six TlF6 octahedra. The corner-sharing octahedra tilt angles range from 31–32°. All K–F bond lengths are 2.61 Å. In the fourth K1+ site, K1+ is bonded in a square co-planar geometry to four F1- atoms. All K–F bond lengths are 2.65 Å. There are two inequivalent Tl3+ sites. In the first Tl3+ site, Tl3+ is bonded to six equivalent F1- atoms to form TlF6 octahedra that share corners with six equivalent KF6 octahedra. The corner-sharing octahedral tilt angles are 31°. All Tl–F bond lengths are 2.21 Å. In the second Tl3+ site, Tl3+ is bonded to six equivalent F1- atoms to form TlF6 octahedra that share corners with six equivalent KF6 octahedra. The corner-sharing octahedral tilt angles are 32°. All Tl–F bond lengths are 2.21 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three K1+ and one Tl3+ atom. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three K1+ and one Tl3+ atom.

36 MATERIALS SCIENCE↗

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Materials Data on Rb2MgH12(SO7)2 by Materials Project

Rb2MgH12(SO7)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 3.15 Å. There are a spread of Rb–O bond distances ranging from 2.93–3.43 Å. Mg2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.06–2.13 Å. There are six 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 Rb1+ and 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 1.00 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the sixth 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 (1.66 Å) H–O bond length. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.49 Å) and two longer (1.50 Å) S–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Rb1+, one H1+, and one S6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to two equivalent Rb1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+, one Mg2+, and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Rb1+, one Mg2+, and two H1+ atoms.

36 MATERIALS SCIENCE↗

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Materials Data on B13N2 by Materials Project

B13N2 crystallizes in the trigonal R-3m space group. The structure is zero-dimensional and consists of eighteen boron, metallic molecules and three B7N2 clusters. In each B7N2 cluster, there are two inequivalent B+0.23+ sites. In the first B+0.23+ site, B+0.23+ is bonded in a single-bond geometry to one N+1.50- atom. The B–N bond length is 1.57 Å. In the second B+0.23+ site, B+0.23+ is bonded in a linear geometry to two equivalent N+1.50- atoms. Both B–N bond lengths are 1.43 Å. N+1.50- is bonded to four B+0.23+ atoms to form corner-sharing NB4 tetrahedra.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on C4(N3O)3 by Materials Project

(CN2)4NO3 is Iron Boride structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of four nitric acid molecules and four CN2 clusters. In each CN2 cluster, there are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three N+1.11- atoms. All C–N bond lengths are 1.36 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three N+1.11- atoms. All C–N bond lengths are 1.36 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three N+1.11- atoms. All C–N bond lengths are 1.36 Å. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to three N+1.11- atoms. There are a spread of C–N bond distances ranging from 1.33–1.38 Å. There are eight inequivalent N+1.11- sites. In the first N+1.11- site, N+1.11- is bonded in a single-bond geometry to one C4+ atom. In the second N+1.11- site, N+1.11- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the third N+1.11- site, N+1.11- is bonded in a single-bond geometry to one C4+ atom. In the fourth N+1.11- site, N+1.11- is bonded in a single-bond geometry to one C4+ atom. In the fifth N+1.11- site, N+1.11- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the sixth N+1.11- site, N+1.11- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the seventh N+1.11- site, N+1.11- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the eighth N+1.11- site, N+1.11- is bonded in a single-bond geometry to one C4+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Tl2CuF3 by Materials Project

CuTl2F3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a linear geometry to two F1- atoms. Both Cu–F bond lengths are 1.83 Å. In the second Cu1+ site, Cu1+ is bonded in a linear geometry to two F1- atoms. There is one shorter (1.83 Å) and one longer (1.84 Å) Cu–F bond length. In the third Cu1+ site, Cu1+ is bonded in a linear geometry to two equivalent F1- atoms. Both Cu–F bond lengths are 1.83 Å. In the fourth Cu1+ site, Cu1+ is bonded in a linear geometry to two equivalent F1- atoms. Both Cu–F bond lengths are 1.82 Å. There are six inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 3-coordinate geometry to three F1- atoms. There are a spread of Tl–F bond distances ranging from 2.33–2.71 Å. In the second Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Tl–F bond distances ranging from 2.48–3.37 Å. In the third Tl1+ site, Tl1+ is bonded in a 4-coordinate geometry to three F1- atoms. There are a spread of Tl–F bond distances ranging from 2.42–2.59 Å. In the fourth Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Tl–F bond distances ranging from 2.47–3.29 Å. In the fifth Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Tl–F bond distances ranging from 2.49–3.26 Å. In the sixth Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Tl–F bond distances ranging from 2.47–3.29 Å. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two equivalent Tl1+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to one Cu1+ and two Tl1+ atoms. In the third F1- site, F1- is bonded in a 1-coordinate geometry to one Cu1+ and two equivalent Tl1+ atoms. In the fourth F1- site, F1- is bonded in a T-shaped geometry to three Tl1+ atoms. In the fifth F1- site, F1- is bonded in a 1-coordinate geometry to one Cu1+ and three Tl1+ atoms. In the sixth F1- site, F1- is bonded in a 1-coordinate geometry to one Cu1+ and three Tl1+ atoms. In the seventh F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to four Tl1+ atoms. In the eighth F1- site, F1- is bonded in a 1-coordinate geometry to one Cu1+ and three Tl1+ atoms. In the ninth F1- site, F1- is bonded in a 1-coordinate geometry to one Cu1+ and three Tl1+ atoms. In the tenth F1- site, F1- is bonded in a distorted square co-planar geometry to four Tl1+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on SiO2 by Materials Project

SiO2 is High (Orthorhombic) Tridymite-like structured and crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are eight inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. All Si–O bond lengths are 1.62 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. All Si–O bond lengths are 1.62 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is three shorter (1.62 Å) and one longer (1.63 Å) Si–O bond length. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is three shorter (1.62 Å) and one longer (1.63 Å) Si–O bond length. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. All Si–O bond lengths are 1.62 Å. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is three shorter (1.62 Å) and one longer (1.63 Å) Si–O bond length. In the seventh Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.63 Å) Si–O bond length. In the eighth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. All Si–O bond lengths are 1.62 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Si4+ atoms. In the sixth O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the eighth O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Si4+ atoms. In the tenth O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on MgH16C4S4N2(O4F3)4 by Materials Project

MgH4S4(NO4)2(CHF3)2(CF2)2(H2O)4(HF)2(O2)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four difluoromethane molecules, four fluoroform molecules, four hydrofluoric acid molecules, four hydrogen peroxide molecules, eight water molecules, and two MgH4S4(NO4)2 clusters. In each MgH4S4(NO4)2 cluster, Mg2+ is bonded in a distorted linear geometry to two equivalent O2- atoms. Both Mg–O bond lengths are 1.91 Å. N5+ is bonded in a distorted trigonal planar geometry to one H1+, one S, and one O2- atom. The N–H bond length is 1.09 Å. The N–S bond length is 1.69 Å. The N–O bond length is 1.24 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one S atom. The H–S bond length is 1.34 Å. There are two inequivalent S sites. In the first S site, S is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.49–1.57 Å. In the second S site, S is bonded in a 2-coordinate geometry to one N5+, one H1+, and one O2- atom. The S–O bond length is 2.41 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Mg2+ and one S atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two S atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one S atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on SbHCSO3F8 by Materials Project

CF3SbHSO3F5 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four fluoroform molecules and four SbHSO3F5 clusters. In each SbHSO3F5 cluster, Sb3+ is bonded in an octahedral geometry to one O2- and five F1- atoms. The Sb–O bond length is 2.17 Å. There are a spread of Sb–F bond distances ranging from 1.89–1.94 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. S6+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.43–1.55 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one S6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Sb3+ and one S6+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to one Sb3+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on CuGeO3 by Materials Project

CuGeO3 crystallizes in the orthorhombic Pbam space group. The structure is two-dimensional and consists of two CuGeO3 sheets oriented in the (0, 1, 0) direction. there are six inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. All Cu–O bond lengths are 1.94 Å. In the second Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.94 Å. In the third Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.95 Å. In the fourth Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to four O2- atoms. All Cu–O bond lengths are 1.94 Å. In the fifth Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.94 Å. In the sixth Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.94 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form corner-sharing GeO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.76–1.79 Å. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form corner-sharing GeO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.77–1.80 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one Ge4+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Ge4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Ge4+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one Ge4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one Ge4+ atom. In the seventh O2- site, O2- is bonded in a water-like geometry to two Ge4+ atoms.

36 MATERIALS SCIENCE↗